RAPAMYCIN.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (1)
32

>  <Formula> (1)
C51H79NO13

>  <MolWeight> (1)
914.17186

>  <Item Name> (1)
Rapamycin (Sirolimus)

>  <Catalog Number> (1)
S1039

>  <Synonyms> (1)
N/A 

>  <Target> (1)
mTOR 

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (1)
53123-88-9

$$$$
Docetaxel.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (2)
108

>  <Formula> (2)
C43H53NO14

>  <MolWeight> (2)
807.87922

>  <Item Name> (2)
Docetaxel (Taxotere)

>  <Catalog Number> (2)
S1148

>  <Synonyms> (2)
N/A 

>  <Target> (2)
Microtubule Associated

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

>  <CAS Number> (2)
114977-28-5

$$$$
Paclitaxel.cdx
csChFnd80/07161817152D

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>  <Target> (3)
Microtubule Associated

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

>  <CAS Number> (3)
33069-62-4

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07161817152D

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>  <Mol_ID> (4)
149

>  <Formula> (4)
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>  <Item Name> (4)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (4)
S1208

>  <Synonyms> (4)
N/A 

>  <Target> (4)
Topoisomerase

>  <Form> (4)
Hydrochloride

>  <URL> (4)
http://www.selleckchem.com/products/Adriamycin.html

>  <CAS Number> (4)
25316-40-9

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (5)
168

>  <Formula> (5)
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>  <MolWeight> (5)
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S1233

>  <Synonyms> (5)
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>  <Target> (5)
HIF

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (5)
362-07-2

$$$$
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csChFnd80/07161817152D

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M  END
>  <Mol_ID> (6)
200

>  <Formula> (6)
C29H38O4

>  <MolWeight> (6)
450.60962

>  <Item Name> (6)
Celastrol

>  <Catalog Number> (6)
S1290

>  <Synonyms> (6)
N/A

>  <Target> (6)
Proteasome

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/Celastrol.html

>  <CAS Number> (6)
34157-83-0

$$$$
D-glutamine.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (7)
216

>  <Formula> (7)
C5H10N2O3

>  <MolWeight> (7)
146.1445

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D-glutamine

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S1893

>  <Synonyms> (7)
N/A

>  <Target> (7)
GluR

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/D-glutamine.html

>  <CAS Number> (7)
5959-95-5

$$$$
Nicotinamide.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (8)
222

>  <Formula> (8)
C6H6N2O

>  <MolWeight> (8)
122.12464

>  <Item Name> (8)
Nicotinamide (Vitamin B3)

>  <Catalog Number> (8)
S1899

>  <Synonyms> (8)
Niacinamide

>  <Target> (8)
Sirtuin

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

>  <CAS Number> (8)
98-92-0

$$$$
Vitamin B12.cdx
csChFnd80/07161817152D

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 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  3  0  0  0  0
M  END
>  <Mol_ID> (9)
223

>  <Formula> (9)
C63H88CoN14O14P

>  <MolWeight> (9)
1355.365181

>  <Item Name> (9)
Vitamin B12

>  <Catalog Number> (9)
S1902

>  <Synonyms> (9)
Cobalamin, vitamin B-12, Cyanocobalamin 

>  <Target> (9)
Vitamin

>  <Form> (9)
Free Base

>  <URL> (9)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (9)
68-19-9

$$$$
Streptozocin.cdx
csChFnd80/07161817152D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  1  0  0  0
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M  END
>  <Mol_ID> (10)
248

>  <Formula> (10)
C8H15N3O7

>  <MolWeight> (10)
265.2206

>  <Item Name> (10)
Streptozotocin (STZ)

>  <Catalog Number> (10)
S1312

>  <Synonyms> (10)
NSC-85998

>  <Target> (10)
DNA alkylator

>  <Form> (10)
Free Base

>  <URL> (10)
http://www.selleckchem.com/products/Streptozotocin.html

>  <CAS Number> (10)
18883-66-4

$$$$
Alizarin.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (11)
251

>  <Formula> (11)
C14H8O4

>  <MolWeight> (11)
240.21092

>  <Item Name> (11)
Alizarin

>  <Catalog Number> (11)
S2526

>  <Synonyms> (11)
Anthraquinonic

>  <Target> (11)
P450 (e.g. CYP17)

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/Alizarin.html

>  <CAS Number> (11)
72-48-0

$$$$
Costunolide.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (12)
253

>  <Formula> (12)
C15H20O2

>  <MolWeight> (12)
232.3181

>  <Item Name> (12)
Costunolide

>  <Catalog Number> (12)
S1319

>  <Synonyms> (12)
N/A

>  <Target> (12)
Telomerase

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/Costunolide.html

>  <CAS Number> (12)
553-21-9

$$$$
Ellagic acid.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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 10  5  2  0  0  0  0
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 13  6  2  0  0  0  0
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  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (13)
256

>  <Formula> (13)
C14H6O8

>  <MolWeight> (13)
302.19264

>  <Item Name> (13)
Ellagic acid

>  <Catalog Number> (13)
S1327

>  <Synonyms> (13)
N/A

>  <Target> (13)
Topoisomerases

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (13)
476-66-4

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07161817152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  1  0  0  0
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  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (14)
264

>  <Formula> (14)
C17H22BrNO3

>  <MolWeight> (14)
368.26548

>  <Item Name> (14)
Galanthamine hydrobromide

>  <Catalog Number> (14)
S1339

>  <Synonyms> (14)
Reminyl

>  <Target> (14)
AChR
mAChRs

>  <Form> (14)
Hydrobromide

>  <URL> (14)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (14)
1953-04-4

$$$$
Genistein.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Genistein

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S1342

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N/A

>  <Target> (15)
Topoisomerase
EGFR

>  <Form> (15)
Free Base

>  <URL> (15)
http://www.selleckchem.com/products/Genistein.html

>  <CAS Number> (15)
446-72-0

$$$$
Ginkgolide B.cdx
csChFnd80/07161817152D

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267

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C20H24O10

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424.39856

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Ginkgolide B

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S1343

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BN 52021 

>  <Target> (16)
PAFR

>  <Form> (16)
Free Base

>  <URL> (16)
http://www.selleckchem.com/products/Ginkgolide-B.html

>  <CAS Number> (16)
15291-77-7

$$$$
Isotretinoin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (17)
288

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C20H28O2

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300.43512

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Isotretinoin

>  <Catalog Number> (17)
S1379

>  <Synonyms> (17)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (17)
Hydroxylase

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/Isotretinoin.html

>  <CAS Number> (17)
4759-48-2

$$$$
resveratrol.cdx
csChFnd80/07161817152D

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301

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C14H12O3

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Resveratrol

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S1396

>  <Synonyms> (18)
N/A

>  <Target> (18)
Sirtuin

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/Resveratrol.html

>  <CAS Number> (18)
501-36-0

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/07161817152D

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315

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C5H10ClNO3

>  <MolWeight> (19)
167.5908

>  <Item Name> (19)
5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (19)
S2553

>  <Synonyms> (19)
Levulan, ALA

>  <Target> (19)
Others

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Hydrochloride

>  <URL> (19)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

>  <CAS Number> (19)
5451-09-2

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/07161817152D

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407

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Amphotericin B

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S1636

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N/A

>  <Target> (20)
Antifection

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

>  <CAS Number> (20)
1397-89-3

$$$$
Reserpine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (21)
438

>  <Formula> (21)
C33H40N2O9

>  <MolWeight> (21)
608.6787

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Reserpine

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S1601

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N/A

>  <Target> (21)
Others

>  <Form> (21)
Free Base

>  <URL> (21)
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>  <CAS Number> (21)
50-55-5

$$$$
Artemether.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (22)
450

>  <Formula> (22)
C16H26O5

>  <MolWeight> (22)
298.37464

>  <Item Name> (22)
Artemether

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S2264

>  <Synonyms> (22)
SM-224, CGP 56696

>  <Target> (22)
Antifection

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (22)
71963-77-4

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/07161817152D

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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (23)
470

>  <Formula> (23)
C24H40O4

>  <MolWeight> (23)
392.572

>  <Item Name> (23)
Ursodiol (Actigal Urso)

>  <Catalog Number> (23)
S1643

>  <Synonyms> (23)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (23)
Others

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (23)
128-13-2

$$$$
Adenosine.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
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  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
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 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (24)
473

>  <Formula> (24)
C10H13N5O4

>  <MolWeight> (24)
267.24132

>  <Item Name> (24)
Adenosine (Adenocard)

>  <Catalog Number> (24)
S1647

>  <Synonyms> (24)
Adenocard

>  <Target> (24)
Others

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

>  <CAS Number> (24)
58-61-7

$$$$
Artemisinin.cdx
csChFnd80/07161817152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
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 16 18  1  1  0  0  0
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  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (25)
474

>  <Formula> (25)
C15H22O5

>  <MolWeight> (25)
282.33218

>  <Item Name> (25)
Artemisinin

>  <Catalog Number> (25)
S1282

>  <Synonyms> (25)
Qinghaosu

>  <Target> (25)
Antifection

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Artemisinin.html

>  <CAS Number> (25)
63968-64-9

$$$$
Artesunate.cdx
csChFnd80/07161817152D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
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 16  3  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
475

>  <Formula> (26)
C19H28O8

>  <MolWeight> (26)
384.42082

>  <Item Name> (26)
Artesunate

>  <Catalog Number> (26)
S2265

>  <Synonyms> (26)
N/A

>  <Target> (26)
STAT

>  <Form> (26)
Free Base

>  <URL> (26)
http://www.selleckchem.com/products/Artesunate.html

>  <CAS Number> (26)
88495-63-0

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07161817152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (27)
481

>  <Formula> (27)
C20H28O2

>  <MolWeight> (27)
300.43512

>  <Item Name> (27)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (27)
S1653

>  <Synonyms> (27)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (27)
Retinoid Receptor

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (27)
302-79-4

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/07161817152D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (28)
486

>  <Formula> (28)
C18H22O2

>  <MolWeight> (28)
270.36608

>  <Item Name> (28)
Estrone

>  <Catalog Number> (28)
S1665

>  <Synonyms> (28)
Oestrone

>  <Target> (28)
Estrogen/progestogen Receptor

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (28)
53-16-7 

$$$$
Pregnenolone.cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (29)
490

>  <Formula> (29)
C21H32O2

>  <MolWeight> (29)
316.47758

>  <Item Name> (29)
Pregnenolone

>  <Catalog Number> (29)
S1914

>  <Synonyms> (29)
N/A

>  <Target> (29)
Estrogen/progestogen Receptor

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (29)
145-13-1

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/07161817152D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13  9  1  0  0  0  0
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  6 15  2  0  0  0  0
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 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (30)
491

>  <Formula> (30)
C16H24N10O4

>  <MolWeight> (30)
420.42636

>  <Item Name> (30)
Aminophylline (Truphylline)

>  <Catalog Number> (30)
S1673

>  <Synonyms> (30)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (30)
PDE

>  <Form> (30)
Ethylenediamine

>  <URL> (30)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (30)
317-34-0 

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/07161817152D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (31)
493

>  <Formula> (31)
C11H12Cl2N2O5

>  <MolWeight> (31)
323.12938

>  <Item Name> (31)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (31)
S1677

>  <Synonyms> (31)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (31)
Antifection

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (31)
56-75-7

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07161817152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (32)
504

>  <Formula> (32)
C21H30O5

>  <MolWeight> (32)
362.4599

>  <Item Name> (32)
Hydrocortisone (Cortisol)

>  <Catalog Number> (32)
S1696

>  <Synonyms> (32)
Cortisol

>  <Target> (32)
Glucocorticoid Receptor

>  <Form> (32)
Free Base

>  <URL> (32)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (32)
50-23-7

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (33)
509

>  <Formula> (33)
C21H30O2

>  <MolWeight> (33)
314.4617

>  <Item Name> (33)
Progesterone (Prometrium)

>  <Catalog Number> (33)
S1705

>  <Synonyms> (33)
Prometrium, Agolutin, Corlutin

>  <Target> (33)
Estrogen/progestogen Receptor

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (33)
57-83-0

$$$$
estradiol.cdx
csChFnd80/07161817152D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (34)
513

>  <Formula> (34)
C18H24O2

>  <MolWeight> (34)
272.38196

>  <Item Name> (34)
Estradiol

>  <Catalog Number> (34)
S1709

>  <Synonyms> (34)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (34)
Estrogen/progestogen Receptor

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (34)
50-28-2

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (35)
540

>  <Formula> (35)
C40H56

>  <MolWeight> (35)
536.87264

>  <Item Name> (35)
Beta Carotene

>  <Catalog Number> (35)
S1767

>  <Synonyms> (35)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (35)
Others

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/Beta-Carotene.html

>  <CAS Number> (35)
7235-40-7

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/07161817152D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (36)
544

>  <Formula> (36)
C22H24N2O9

>  <MolWeight> (36)
460.43396

>  <Item Name> (36)
Oxytetracycline (Terramycin)

>  <Catalog Number> (36)
S1773

>  <Synonyms> (36)
Terramycin, Liquamycin

>  <Target> (36)
NULL

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

>  <CAS Number> (36)
79-57-2

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07161817152D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
553

>  <Formula> (37)
C25H38O5

>  <MolWeight> (37)
418.56622

>  <Item Name> (37)
Simvastatin (Zocor)

>  <Catalog Number> (37)
S1792

>  <Synonyms> (37)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (37)
HMG-CoA Reductase

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (37)
79902-63-9

$$$$
CHENIX (chenodiol).cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (38)
568

>  <Formula> (38)
C24H40O4

>  <MolWeight> (38)
392.572

>  <Item Name> (38)
Chenodeoxycholic acid

>  <Catalog Number> (38)
S1843

>  <Synonyms> (38)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (38)
NULL

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (38)
474-25-9 

$$$$
Daidzein.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (39)
571

>  <Formula> (39)
C15H10O4

>  <MolWeight> (39)
254.2375

>  <Item Name> (39)
Daidzein

>  <Catalog Number> (39)
S1849

>  <Synonyms> (39)
N/A

>  <Target> (39)
Others

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/Daidzein.html

>  <CAS Number> (39)
486-66-8 

$$$$
Methoxsalen.cdx
csChFnd80/07161817152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (40)
581

>  <Formula> (40)
C12H8O4

>  <MolWeight> (40)
216.18952

>  <Item Name> (40)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (40)
S1952

>  <Synonyms> (40)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (40)
P450 (e.g. CYP17)

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (40)
298-81-7

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/07161817152D

  7  7  0  0  0  0  0  0  0  0999 V2000
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    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (41)
590

>  <Formula> (41)
C3H6N2O2

>  <MolWeight> (41)
102.09194

>  <Item Name> (41)
D-Cycloserine

>  <Catalog Number> (41)
S1998

>  <Synonyms> (41)
Seromycin

>  <Target> (41)
Antifection

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/D-Cycloserine.html

>  <CAS Number> (41)
68-41-7

$$$$
Taurine.cdx
csChFnd80/07161817152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (42)
599

>  <Formula> (42)
C2H7NO3S

>  <MolWeight> (42)
125.14688

>  <Item Name> (42)
Taurine

>  <Catalog Number> (42)
S2008

>  <Synonyms> (42)
2-Aminoethanesulfonic acid

>  <Target> (42)
Others

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/Taurine.html

>  <CAS Number> (42)
107-35-7

$$$$
Sclareolide.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (43)
600

>  <Formula> (43)
C16H26O2

>  <MolWeight> (43)
250.37644

>  <Item Name> (43)
Sclareolide (Norambreinolide)

>  <Catalog Number> (43)
S2355

>  <Synonyms> (43)
Norambreinolide

>  <Target> (43)
Others

>  <Form> (43)
Free Base

>  <URL> (43)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

>  <CAS Number> (43)
564-20-5

$$$$
Shikimic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (44)
601

>  <Formula> (44)
C7H10O5

>  <MolWeight> (44)
174.1513

>  <Item Name> (44)
Shikimic acid (Shikimate)

>  <Catalog Number> (44)
S2356

>  <Synonyms> (44)
Shikimate, Bracken fern toxic component, L-Shikimic acid 

>  <Target> (44)
Others

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

>  <CAS Number> (44)
138-59-0 

$$$$
Silibinin.cdx
csChFnd80/07161817152D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (45)
602

>  <Formula> (45)
C25H22O10

>  <MolWeight> (45)
482.43618

>  <Item Name> (45)
Silibinin (Silybin)

>  <Catalog Number> (45)
S2357

>  <Synonyms> (45)
Silybin

>  <Target> (45)
Others

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (45)
22888-70-6

$$$$
Silymarin.cdx
csChFnd80/07161817152D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (46)
603

>  <Formula> (46)
C25H22O10

>  <MolWeight> (46)
482.43618

>  <Item Name> (46)
Silymarin (Silybin B)

>  <Catalog Number> (46)
S2358

>  <Synonyms> (46)
Silybin B, Silibinin B

>  <Target> (46)
NULL

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

>  <CAS Number> (46)
65666-07-1

$$$$
Sinomenine.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (47)
604

>  <Formula> (47)
C19H23NO4

>  <MolWeight> (47)
329.39022

>  <Item Name> (47)
Sinomenine (Cucoline)

>  <Catalog Number> (47)
S2359

>  <Synonyms> (47)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (47)
Others

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

>  <CAS Number> (47)
115-53-7

$$$$
Synephrine.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (48)
606

>  <Formula> (48)
C9H13NO2

>  <MolWeight> (48)
167.20502

>  <Item Name> (48)
Synephrine (Oxedrine)

>  <Catalog Number> (48)
S2362

>  <Synonyms> (48)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (48)
Androgen Receptor

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (48)
94-07-5

$$$$
Tangeretin.cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (49)
607

>  <Formula> (49)
C20H20O7

>  <MolWeight> (49)
372.3686

>  <Item Name> (49)
Tangeretin (Tangeritin)

>  <Catalog Number> (49)
S2363

>  <Synonyms> (49)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (49)
ROS

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

>  <CAS Number> (49)
481-53-8

$$$$
Tanshinone I.cdx
csChFnd80/07161817152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (50)
608

>  <Formula> (50)
C18H12O3

>  <MolWeight> (50)
276.28608

>  <Item Name> (50)
Tanshinone I

>  <Catalog Number> (50)
S2364

>  <Synonyms> (50)
N/A

>  <Target> (50)
Others

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (50)
568-73-0

$$$$
Tanshinone IIA.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (51)
609

>  <Formula> (51)
C19H18O3

>  <MolWeight> (51)
294.34442

>  <Item Name> (51)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (51)
S2365

>  <Synonyms> (51)
Tanshinone B, Tanshinone II

>  <Target> (51)
Lipase

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (51)
568-72-9

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/07161817152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (52)
610

>  <Formula> (52)
C20H26ClNO4

>  <MolWeight> (52)
379.87774

>  <Item Name> (52)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (52)
S2367

>  <Synonyms> (52)
N/A

>  <Target> (52)
Hydroxylase

>  <Form> (52)
Hydrochloride

>  <URL> (52)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

>  <CAS Number> (52)
6429-04-5 

$$$$
Troxerutin.cdx
csChFnd80/07161817152D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
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 45 40  1  0  0  0  0
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 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (53)
612

>  <Formula> (53)
C33H42O19

>  <MolWeight> (53)
742.67518

>  <Item Name> (53)
Troxerutin

>  <Catalog Number> (53)
S2369

>  <Synonyms> (53)
Trihydroxyethylrutin, Troxerutin

>  <Target> (53)
Thrombin

>  <Form> (53)
Free Base

>  <URL> (53)
http://www.selleckchem.com/products/Troxerutin.html

>  <CAS Number> (53)
7085-55-4

$$$$
Ursolic acid.cdx
csChFnd80/07161817152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 12  1  0  0  0  0
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 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (54)
613

>  <Formula> (54)
C30H48O3

>  <MolWeight> (54)
456.70032

>  <Item Name> (54)
Ursolic acid (Malol)

>  <Catalog Number> (54)
S2370

>  <Synonyms> (54)
Malol, Prunol, Urson

>  <Target> (54)
Others

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (54)
77-52-1

$$$$
Vanillylacetone.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (55)
614

>  <Formula> (55)
C11H14O3

>  <MolWeight> (55)
194.22706

>  <Item Name> (55)
Vanillylacetone

>  <Catalog Number> (55)
S2371

>  <Synonyms> (55)
N/A

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <URL> (55)
http://www.selleckchem.com/products/Vanillylacetone.html

>  <CAS Number> (55)
122-48-5

$$$$
Xanthone.cdx
csChFnd80/07161817152D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (56)
615

>  <Formula> (56)
C13H8O2

>  <MolWeight> (56)
196.20142

>  <Item Name> (56)
Xanthone (Genicide)

>  <Catalog Number> (56)
S2372

>  <Synonyms> (56)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (56)
Others

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/Xanthone(Genicide).html

>  <CAS Number> (56)
90-47-1 

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/07161817152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (57)
616

>  <Formula> (57)
C21H27ClN2O3

>  <MolWeight> (57)
390.90368

>  <Item Name> (57)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (57)
S2373

>  <Synonyms> (57)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (57)
NULL

>  <Form> (57)
Hydrochloride

>  <URL> (57)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (57)
65-19-0 

$$$$
5-HTP.cdx
csChFnd80/07161817152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (58)
617

>  <Formula> (58)
C11H12N2O3

>  <MolWeight> (58)
220.22458

>  <Item Name> (58)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (58)
S2374

>  <Synonyms> (58)
N/A 

>  <Target> (58)
Others

>  <Form> (58)
Free Base

>  <URL> (58)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (58)
56-69-9

$$$$
Aloin.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
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  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (59)
618

>  <Formula> (59)
C21H22O9

>  <MolWeight> (59)
418.39398

>  <Item Name> (59)
Aloin (Barbaloin)

>  <Catalog Number> (59)
S2375 

>  <Synonyms> (59)
Barbaloin

>  <Target> (59)
Tyrosinase

>  <Form> (59)
Free Base

>  <URL> (59)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (59)
1415-73-2 

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/07161817152D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
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  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
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 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
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 56 51  1  0  0  0  0
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 54 59  1  1  0  0  0
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 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (60)
619

>  <Formula> (60)
C42H65NO16

>  <MolWeight> (60)
839.9626

>  <Item Name> (60)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (60)
S2376

>  <Synonyms> (60)
AMGZ

>  <Target> (60)
Dehydrogenase

>  <Form> (60)
Glycyrrhizic acid salt

>  <URL> (60)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (60)
1407-03-0

$$$$
Biochanin A.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (61)
620

>  <Formula> (61)
C16H12O5

>  <MolWeight> (61)
284.26348

>  <Item Name> (61)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (61)
S2377

>  <Synonyms> (61)
4-Methylgenistein

>  <Target> (61)
FAAH

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (61)
491-80-5

$$$$
Dioscin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (62)
622

>  <Formula> (62)
C45H72O16

>  <MolWeight> (62)
869.04358

>  <Item Name> (62)
Dioscin (Collettiside III)

>  <Catalog Number> (62)
S2379

>  <Synonyms> (62)
Collettiside III, CCRIS 4123 

>  <Target> (62)
Others

>  <Form> (62)
Free Base

>  <URL> (62)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (62)
19057-60-4 

$$$$
Diosmetin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (63)
623

>  <Formula> (63)
C16H12O6

>  <MolWeight> (63)
300.26288

>  <Item Name> (63)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (63)
S2380

>  <Synonyms> (63)
Luteolin 4-methyl ether

>  <Target> (63)
P450 (e.g. CYP17)

>  <Form> (63)
Free Base

>  <URL> (63)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (63)
520-34-3

$$$$
D-Mannitol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (64)
624

>  <Formula> (64)
C6H14O6

>  <MolWeight> (64)
182.17176

>  <Item Name> (64)
D-Mannitol (Osmitrol)

>  <Catalog Number> (64)
S2381 

>  <Synonyms> (64)
Mannitol, Osmitrol, Osmofundin

>  <Target> (64)
Others

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (64)
69-65-8 

$$$$
Gastrodin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (65)
626

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C13H18O7

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286.27782

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Gastrodin (Gastrodine)

>  <Catalog Number> (65)
S2383

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Gastrodine

>  <Target> (65)
Others

>  <Form> (65)
Free Base

>  <URL> (65)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

>  <CAS Number> (65)
62499-27-8 

$$$$
Hematoxylin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (66)
627

>  <Formula> (66)
C16H14O6

>  <MolWeight> (66)
302.27876

>  <Item Name> (66)
Hematoxylin (Hydroxybrazilin)

>  <Catalog Number> (66)
S2384

>  <Synonyms> (66)
Hydroxybrazilin, Natural Black 1

>  <Target> (66)
Others

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

>  <CAS Number> (66)
517-28-2

$$$$
Hordenine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (67)
628

>  <Formula> (67)
C10H15NO

>  <MolWeight> (67)
165.2322

>  <Item Name> (67)
Hordenine

>  <Catalog Number> (67)
S2385

>  <Synonyms> (67)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (67)
Antifection

>  <Form> (67)
Free Base

>  <URL> (67)
http://www.selleckchem.com/products/Hordenine.html

>  <CAS Number> (67)
539-15-1 

$$$$
Indirubin.cdx
csChFnd80/07161817152D

 20 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (68)
629

>  <Formula> (68)
C16H10N2O2

>  <MolWeight> (68)
262.2628

>  <Item Name> (68)
Indirubin

>  <Catalog Number> (68)
S2386

>  <Synonyms> (68)
N/A

>  <Target> (68)
GSK-3

>  <Form> (68)
Free Base

>  <URL> (68)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (68)
479-41-4 

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (69)
630

>  <Formula> (69)
C32H45BrN2O8

>  <MolWeight> (69)
665.6123

>  <Item Name> (69)
Lappaconite Hydrobromide

>  <Catalog Number> (69)
S2387

>  <Synonyms> (69)
N/A

>  <Target> (69)
Others

>  <Form> (69)
Hydrobromide

>  <URL> (69)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

>  <CAS Number> (69)
97792-45-5 

$$$$
L-carnitine.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (70)
631

>  <Formula> (70)
C7H15NO3

>  <MolWeight> (70)
161.1989

>  <Item Name> (70)
L-carnitine (Levocarnitine)

>  <Catalog Number> (70)
S2388

>  <Synonyms> (70)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (70)
Others

>  <Form> (70)
quaternary-N  salt

>  <URL> (70)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (70)
541-15-1

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07161817152D

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   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (71)
632

>  <Formula> (71)
C27H34O14

>  <MolWeight> (71)
582.55046

>  <Item Name> (71)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (71)
S2389 

>  <Synonyms> (71)
Naringin DC

>  <Target> (71)
Phospholipase (e.g. PLA)

>  <Form> (71)
Free Base

>  <URL> (71)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (71)
18916-17-1

$$$$
Polydatin.cdx
csChFnd80/07161817152D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (72)
633

>  <Formula> (72)
C20H22O8

>  <MolWeight> (72)
390.38388

>  <Item Name> (72)
Polydatin(Piceid)

>  <Catalog Number> (72)
S2390

>  <Synonyms> (72)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (72)
Phospholipase (e.g. PLA)

>  <Form> (72)
Free Base

>  <URL> (72)
http://www.selleckchem.com/products/Polydatin(Piceid).html

>  <CAS Number> (72)
65914-17-2

$$$$
Quercetin.cdx
csChFnd80/07161817152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (73)
634

>  <Formula> (73)
C15H10O7

>  <MolWeight> (73)
302.2357

>  <Item Name> (73)
Quercetin (Sophoretin)

>  <Catalog Number> (73)
S2391

>  <Synonyms> (73)
Meletin, Quercetine

>  <Target> (73)
PI3K, PKC, Src, Sirtuin

>  <Form> (73)
Free Base

>  <URL> (73)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (73)
117-39-5

$$$$
Sesamin.cdx
csChFnd80/07161817152D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (74)
635

>  <Formula> (74)
C20H18O6

>  <MolWeight> (74)
354.35332

>  <Item Name> (74)
Sesamin (Fagarol)

>  <Catalog Number> (74)
S2392

>  <Synonyms> (74)
Fagarol, Sezamin

>  <Target> (74)
Others

>  <Form> (74)
Free Base

>  <URL> (74)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

>  <CAS Number> (74)
607-80-7

$$$$
Sorbitol.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (75)
636

>  <Formula> (75)
C6H14O6

>  <MolWeight> (75)
182.17176

>  <Item Name> (75)
Sorbitol (Glucitol)

>  <Catalog Number> (75)
S2393

>  <Synonyms> (75)
Glucitol 

>  <Target> (75)
Others

>  <Form> (75)
Free Base

>  <URL> (75)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (75)
50-70-4 

$$$$
Naringenin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (76)
637

>  <Formula> (76)
C15H12O5

>  <MolWeight> (76)
272.25278

>  <Item Name> (76)
Naringenin

>  <Catalog Number> (76)
S2394

>  <Synonyms> (76)
N/A

>  <Target> (76)
P450

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (76)
480-41-1

$$$$
Rheochrysidin.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
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  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (77)
638

>  <Formula> (77)
C16H12O5

>  <MolWeight> (77)
284.26348

>  <Item Name> (77)
Rheochrysidin (Physcione)

>  <Catalog Number> (77)
S2395

>  <Synonyms> (77)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (77)
Others

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

>  <CAS Number> (77)
521-61-9

$$$$
Salidroside.cdx
csChFnd80/07161817152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (78)
639

>  <Formula> (78)
C14H20O7

>  <MolWeight> (78)
300.3044

>  <Item Name> (78)
Salidroside (Rhodioloside)

>  <Catalog Number> (78)
S2396

>  <Synonyms> (78)
Rhodioloside

>  <Target> (78)
Others

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

>  <CAS Number> (78)
10338-51-9

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 17 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (79)
640

>  <Formula> (79)
C21H22ClNO4

>  <MolWeight> (79)
387.85668

>  <Item Name> (79)
Palmatine chloride

>  <Catalog Number> (79)
S2397

>  <Synonyms> (79)
Palmatine hydrochloride

>  <Target> (79)
Others

>  <Form> (79)
Chloride

>  <URL> (79)
http://www.selleckchem.com/products/Palmatine-chloride.html

>  <CAS Number> (79)
10605-02-4

$$$$
dextrose.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (80)
645

>  <Formula> (80)
C6H12O6

>  <MolWeight> (80)
180.15588

>  <Item Name> (80)
Dextrose (D-glucose)

>  <Catalog Number> (80)
S2123

>  <Synonyms> (80)
D-glucose, Grape sugar 

>  <Target> (80)
Others

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (80)
50-99-7

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/07161817152D

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (81)
646

>  <Formula> (81)
C5H10O5

>  <MolWeight> (81)
150.1299

>  <Item Name> (81)
Xylose

>  <Catalog Number> (81)
S2124

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/Xylose.html

>  <CAS Number> (81)
25990-60-7

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/07161817152D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (82)
651

>  <Formula> (82)
C34H50N2O11S

>  <MolWeight> (82)
694.8326

>  <Item Name> (82)
Atropine sulfate monohydrate

>  <Catalog Number> (82)
S2130

>  <Synonyms> (82)
Tropine 

>  <Target> (82)
AChR

>  <Form> (82)
Sulfate monohydrate

>  <URL> (82)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (82)
5908-99-6

$$$$
Biotin.cdx
csChFnd80/07161817152D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
656

>  <Formula> (83)
C10H16N2O3S

>  <MolWeight> (83)
244.31064

>  <Item Name> (83)
Biotin (Vitamin B7)

>  <Catalog Number> (83)
S3130

>  <Synonyms> (83)
N/A

>  <Target> (83)
Vitamin

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

>  <CAS Number> (83)
58-85-5

$$$$
Creatinine.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (84)
657

>  <Formula> (84)
C4H7N3O

>  <MolWeight> (84)
113.11788

>  <Item Name> (84)
Creatinine

>  <Catalog Number> (84)
S3102

>  <Synonyms> (84)
N/A 

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/creatinine.html

>  <CAS Number> (84)
60-27-5

$$$$
Daphnetin.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (85)
675

>  <Formula> (85)
C9H6O4

>  <MolWeight> (85)
178.14154

>  <Item Name> (85)
Daphnetin

>  <Catalog Number> (85)
S2554 

>  <Synonyms> (85)
N/A 

>  <Target> (85)
DNA/RNA Synthesis

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/Daphnetin.html

>  <CAS Number> (85)
486-35-1

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (86)
712

>  <Formula> (86)
C22H18O11

>  <MolWeight> (86)
458.37172

>  <Item Name> (86)
(-)-Epigallocatechin gallate

>  <Catalog Number> (86)
S2250

>  <Synonyms> (86)
EGCG

>  <Target> (86)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (86)
989-51-5

$$$$
(-)-Huperzine A.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (87)
713

>  <Formula> (87)
C15H18N2O

>  <MolWeight> (87)
242.31622

>  <Item Name> (87)
(-)-Huperzine A (HupA)

>  <Catalog Number> (87)
S2251

>  <Synonyms> (87)
N/A

>  <Target> (87)
AChR & GluR

>  <Form> (87)
Free Base

>  <URL> (87)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

>  <CAS Number> (87)
102518-79-6

$$$$
(+)-Usniacin.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (88)
714

>  <Formula> (88)
C18H16O7

>  <MolWeight> (88)
344.31544

>  <Item Name> (88)
(+)-Usniacin (D-Usnic acid)

>  <Catalog Number> (88)
S2252

>  <Synonyms> (88)
D-Usnic acid

>  <Target> (88)
Others

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

>  <CAS Number> (88)
7562-61-0

$$$$
3-Indolebutyric acid.cdx
csChFnd80/07161817152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (89)
715

>  <Formula> (89)
C12H13NO2

>  <MolWeight> (89)
203.23712

>  <Item Name> (89)
3-Indolebutyric acid (IBA)

>  <Catalog Number> (89)
S2253

>  <Synonyms> (89)
IBA

>  <Target> (89)
Others

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

>  <CAS Number> (89)
133-32-4

$$$$
4-Methylumbelliferone.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (90)
716

>  <Formula> (90)
C10H8O3

>  <MolWeight> (90)
176.16872

>  <Item Name> (90)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (90)
S2256

>  <Synonyms> (90)
4-MU

>  <Target> (90)
Others

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (90)
90-33-5

$$$$
AESCULIN.cdx
csChFnd80/07161817152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (91)
717

>  <Formula> (91)
C15H16O9

>  <MolWeight> (91)
340.28214

>  <Item Name> (91)
Aesculin (Esculin)

>  <Catalog Number> (91)
S2258

>  <Synonyms> (91)
Esculin

>  <Target> (91)
Others

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/Aesculin(Esculin).html

>  <CAS Number> (91)
531-75-9

$$$$
Amygdalin.cdx
csChFnd80/07161817152D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    9.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   11.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   11.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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29883-15-6

$$$$
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csChFnd80/07161817152D

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NF-¦ÊB

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Free Base

>  <URL> (93)
http://www.selleckchem.com/products/Andrographolide.html

>  <CAS Number> (93)
5508-58-7

$$$$
Apigenin.cdx
csChFnd80/07161817152D

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P450

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>  <URL> (94)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (94)
520-36-5

$$$$
Arbutin.cdx
csChFnd80/07161817152D

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Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

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Estrogen/progestogen Receptor

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Free Base

>  <URL> (95)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

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497-76-7

$$$$
Ipriflavone.cdx
csChFnd80/07161817152D

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>  <Target> (96)
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>  <Form> (96)
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>  <URL> (96)
http://www.selleckchem.com/products/ipriflavone.html

>  <CAS Number> (96)
35212-22-7

$$$$
Asiatic acid.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (97)
723

>  <Formula> (97)
C30H48O5

>  <MolWeight> (97)
488.69912

>  <Item Name> (97)
Asiatic acid

>  <Catalog Number> (97)
S2266

>  <Synonyms> (97)
N/A

>  <Target> (97)
p38 MAPK

>  <Form> (97)
Free Base

>  <URL> (97)
http://www.selleckchem.com/products/Asiatic-acid.html

>  <CAS Number> (97)
464-92-6

$$$$
Baicalein.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (98)
724

>  <Formula> (98)
C15H10O5

>  <MolWeight> (98)
270.2369

>  <Item Name> (98)
Baicalein

>  <Catalog Number> (98)
S2268

>  <Synonyms> (98)
N/A

>  <Target> (98)
P450

>  <Form> (98)
Free Base

>  <URL> (98)
http://www.selleckchem.com/products/Baicalein.html

>  <CAS Number> (98)
491-67-8

$$$$
Baicalin.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (99)
727

>  <Formula> (99)
C21H18O11

>  <MolWeight> (99)
446.36102

>  <Item Name> (99)
Baicalin

>  <Catalog Number> (99)
S2269

>  <Synonyms> (99)
N/A

>  <Target> (99)
GABA Receptor

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/Baicalin.html

>  <CAS Number> (99)
21967-41-9

$$$$
Bengenin.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (100)
730

>  <Formula> (100)
C14H16O9

>  <MolWeight> (100)
328.27144

>  <Item Name> (100)
Bergenin (Cuscutin)

>  <Catalog Number> (100)
S2270

>  <Synonyms> (100)
Cuscutin

>  <Target> (100)
Others

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

>  <CAS Number> (100)
477-90-7

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (101)
731

>  <Formula> (101)
C20H18ClNO4

>  <MolWeight> (101)
371.81422

>  <Item Name> (101)
Berberine chloride

>  <Catalog Number> (101)
S2271

>  <Synonyms> (101)
N/A

>  <Target> (101)
Antifection

>  <Form> (101)
chloride

>  <URL> (101)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

>  <CAS Number> (101)
633-65-8

$$$$
Bilobalide.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (102)
733

>  <Formula> (102)
C15H18O8

>  <MolWeight> (102)
326.29862

>  <Item Name> (102)
Bilobalide

>  <Catalog Number> (102)
S2276

>  <Synonyms> (102)
N/A

>  <Target> (102)
Others

>  <Form> (102)
Free Base

>  <URL> (102)
http://www.selleckchem.com/products/Bilobalide.html

>  <CAS Number> (102)
33570-04-6

$$$$
Caffeic acid.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (103)
734

>  <Formula> (103)
C9H8O4

>  <MolWeight> (103)
180.15742

>  <Item Name> (103)
Caffeic acid

>  <Catalog Number> (103)
S2277

>  <Synonyms> (103)
N/A

>  <Target> (103)
Others

>  <Form> (103)
Free Base

>  <URL> (103)
http://www.selleckchem.com/products/Caffeic-acid.html

>  <CAS Number> (103)
331-39-5

$$$$
Chlorogenic acid.cdx
csChFnd80/07161817152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (104)
735

>  <Formula> (104)
C16H18O9

>  <MolWeight> (104)
354.30872

>  <Item Name> (104)
Chlorogenic acid

>  <Catalog Number> (104)
S2280

>  <Synonyms> (104)
N/A

>  <Target> (104)
Others

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/Chlorogenic-acid.html

>  <CAS Number> (104)
327-97-9

$$$$
Chrysin.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (105)
736

>  <Formula> (105)
C15H10O4

>  <MolWeight> (105)
254.2375

>  <Item Name> (105)
Chrysin

>  <Catalog Number> (105)
S2281

>  <Synonyms> (105)
N/A

>  <Target> (105)
Others

>  <Form> (105)
Free Base

>  <URL> (105)
http://www.selleckchem.com/products/Chrysin.html

>  <CAS Number> (105)
480-40-0

$$$$
Cinchonidine.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (106)
737

>  <Formula> (106)
C19H22N2O

>  <MolWeight> (106)
294.39078

>  <Item Name> (106)
Cinchonidine

>  <Catalog Number> (106)
S2282

>  <Synonyms> (106)
N/A

>  <Target> (106)
Antifection

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/Cinchonidine.html

>  <CAS Number> (106)
485-71-2

$$$$
Cryptotanshinone.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (107)
738

>  <Formula> (107)
C19H20O3

>  <MolWeight> (107)
296.3603

>  <Item Name> (107)
Cryptotanshinone

>  <Catalog Number> (107)
S2285 

>  <Synonyms> (107)
N/A

>  <Target> (107)
STAT

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (107)
35825-57-1

$$$$
Cyclosporin A.cdx
csChFnd80/07161817152D

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    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
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 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
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 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
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 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
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 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (108)
740

>  <Formula> (108)
C62H111N11O12

>  <MolWeight> (108)
1202.61124

>  <Item Name> (108)
Cyclosporin A

>  <Catalog Number> (108)
S2286

>  <Synonyms> (108)
Cyclosporine A

>  <Target> (108)
phosphatase

>  <Form> (108)
Free Base

>  <URL> (108)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (108)
59865-13-3

$$$$
Cytisine.cdx
csChFnd80/07161817152D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (109)
741

>  <Formula> (109)
C11H14N2O

>  <MolWeight> (109)
190.24166

>  <Item Name> (109)
Cytisine

>  <Catalog Number> (109)
S2287

>  <Synonyms> (109)
Baphitoxine,Sophorine

>  <Target> (109)
AChR

>  <Form> (109)
Free Base

>  <URL> (109)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

>  <CAS Number> (109)
485-35-8 

$$$$
dihydroartemisinin.cdx
csChFnd80/07161817152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  4  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
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  5 16  1  1  0  0  0
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 10 21  1  6  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (110)
742

>  <Formula> (110)
C15H24O5

>  <MolWeight> (110)
284.34806

>  <Item Name> (110)
Dihydroartemisinin (DHA)

>  <Catalog Number> (110)
S2290

>  <Synonyms> (110)
N/A 

>  <Target> (110)
Others

>  <Form> (110)
Free Base

>  <URL> (110)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

>  <CAS Number> (110)
71939-50-9

$$$$
Diosmin.cdx
csChFnd80/07161817152D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (111)
744

>  <Formula> (111)
C28H32O15

>  <MolWeight> (111)
608.54468

>  <Item Name> (111)
Diosmin

>  <Catalog Number> (111)
S2292

>  <Synonyms> (111)
N/A

>  <Target> (111)
Others

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/Diosmin.html

>  <CAS Number> (111)
520-27-4

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (112)
745

>  <Formula> (112)
C7H16ClNO3

>  <MolWeight> (112)
197.65984

>  <Item Name> (112)
DL-Carnitine hydrochloride

>  <Catalog Number> (112)
S2293

>  <Synonyms> (112)
N/A

>  <Target> (112)
Others

>  <Form> (112)
Hydrochloride

>  <URL> (112)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (112)
461-05-2

$$$$
Emodin.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
747

>  <Formula> (113)
C15H10O5

>  <MolWeight> (113)
270.2369

>  <Item Name> (113)
Emodin

>  <Catalog Number> (113)
S2295

>  <Synonyms> (113)
N/A

>  <Target> (113)
Dehydrogenase

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/Emodin.html

>  <CAS Number> (113)
518-82-1

$$$$
Enoxolone.cdx
csChFnd80/07161817152D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 18 27  1  1  0  0  0
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M  END
>  <Mol_ID> (114)
748

>  <Formula> (114)
C30H46O4

>  <MolWeight> (114)
470.68384

>  <Item Name> (114)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (114)
S2296

>  <Synonyms> (114)
Glycyrrhetin, Uralenic acid 

>  <Target> (114)
Dehydrogenase

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (114)
471-53-4

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (115)
750

>  <Formula> (115)
C20H16N2O5

>  <MolWeight> (115)
364.35144

>  <Item Name> (115)
10-Hydroxycamptothecin

>  <Catalog Number> (115)
S2423 

>  <Synonyms> (115)
N/A 

>  <Target> (115)
Topoisomerase

>  <Form> (115)
Free Base

>  <URL> (115)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (115)
19685-09-7

$$$$
Fisetin.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (116)
751

>  <Formula> (116)
C15H10O6

>  <MolWeight> (116)
286.2363

>  <Item Name> (116)
Fisetin (Fustel)

>  <Catalog Number> (116)
S2298

>  <Synonyms> (116)
Fustel, Viset

>  <Target> (116)
Sirtuin

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/Fisetin(Fustel).html

>  <CAS Number> (116)
528-48-3

$$$$
Formononetin.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (117)
752

>  <Formula> (117)
C16H12O4

>  <MolWeight> (117)
268.26408

>  <Item Name> (117)
Formononetin (Formononetol)

>  <Catalog Number> (117)
S2299

>  <Synonyms> (117)
Biochanin B, Formononetol 

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (117)
485-72-3

$$$$
Fumalic acid.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (118)
753

>  <Formula> (118)
C10H10O4

>  <MolWeight> (118)
194.184

>  <Item Name> (118)
Fumalic acid (Ferulic acid)

>  <Catalog Number> (118)
S2300

>  <Synonyms> (118)
Ferulic acid

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

>  <CAS Number> (118)
1135-24-6

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07161817152D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (119)
754

>  <Formula> (119)
C42H62O16

>  <MolWeight> (119)
822.93208

>  <Item Name> (119)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Catalog Number> (119)
S2302

>  <Synonyms> (119)
N/A

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

>  <CAS Number> (119)
1405-86-3

$$$$
Gramine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (120)
755

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C11H14N2

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174.24226

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Gramine

>  <Catalog Number> (120)
S2304

>  <Synonyms> (120)
N/A

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/Gramine.html

>  <CAS Number> (120)
87-52-5

$$$$

csChFnd80/07161817152D

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>  <Mol_ID> (121)
756

>  <Formula> (121)
C47H80O17

>  <MolWeight> (121)
917.1279

>  <Item Name> (121)
Gynostemma Extract

>  <Catalog Number> (121)
S2306

>  <Synonyms> (121)
N/A

>  <Target> (121)
Others

>  <Form> (121)
Free Base

>  <URL> (121)
http://www.selleckchem.com/products/Gynostemma-Extract.html

>  <CAS Number> (121)
80321-63-7 

$$$$
Rotundine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (122)
757

>  <Formula> (122)
C21H25NO4

>  <MolWeight> (122)
355.4275

>  <Item Name> (122)
Rotundine

>  <Catalog Number> (122)
S2437

>  <Synonyms> (122)
N/A 

>  <Target> (122)
Dopamine Receptor

>  <Form> (122)
Free Base

>  <URL> (122)
http://www.selleckchem.com/products/rotundine.html

>  <CAS Number> (122)
483-14-7

$$$$
Hesperetin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (123)
759

>  <Formula> (123)
C16H14O6

>  <MolWeight> (123)
302.27876

>  <Item Name> (123)
Hesperetin

>  <Catalog Number> (123)
S2308

>  <Synonyms> (123)
N/A

>  <Target> (123)
Histamine Receptor

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (123)
520-33-2

$$$$
Hesperidin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (124)
760

>  <Formula> (124)
C28H34O15

>  <MolWeight> (124)
610.56056

>  <Item Name> (124)
Hesperidin

>  <Catalog Number> (124)
S2309

>  <Synonyms> (124)
N/A

>  <Target> (124)
NULL

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/Hesperidin.html

>  <CAS Number> (124)
520-26-3

$$$$
Honokiol.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
761

>  <Formula> (125)
C18H18O2

>  <MolWeight> (125)
266.33432

>  <Item Name> (125)
Honokiol

>  <Catalog Number> (125)
S2310

>  <Synonyms> (125)
N/A

>  <Target> (125)
Akt, MEK

>  <Form> (125)
Free Base

>  <URL> (125)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (125)
35354-74-6

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
762

>  <Formula> (126)
C24H40O4

>  <MolWeight> (126)
392.572

>  <Item Name> (126)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (126)
S2311

>  <Synonyms> (126)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (126)
Others

>  <Form> (126)
Free Base

>  <URL> (126)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (126)
83-49-8

$$$$
Icariin.cdx
csChFnd80/07161817152D

 48 52  0  0  0  0  0  0  0  0999 V2000
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C33H40O15

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Icariin

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S2312

>  <Synonyms> (127)
N/A

>  <Target> (127)
PDE

>  <Form> (127)
Free Base

>  <URL> (127)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (127)
489-32-7

$$$$
Indole-3-carbinol.cdx
csChFnd80/07161817152D

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764

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C9H9NO

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S2313

>  <Synonyms> (128)
N/A

>  <Target> (128)
NF-¦ÊB

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/Indole-3-carbinol.html

>  <CAS Number> (128)
700-06-1

$$$$
Kaempferol.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (129)
765

>  <Formula> (129)
C15H10O6

>  <MolWeight> (129)
286.2363

>  <Item Name> (129)
Kaempferol

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S2314

>  <Synonyms> (129)
N/A

>  <Target> (129)
Estrogen/progestogen Receptor modulator

>  <Form> (129)
Free Base

>  <URL> (129)
http://www.selleckchem.com/products/Kaempferol.html

>  <CAS Number> (129)
520-18-3

$$$$
Kinetin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (130)
766

>  <Formula> (130)
C10H9N5O

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Kinetin (6-Furfuryladenine)

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S2316

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6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (130)
Others

>  <Form> (130)
Free Base

>  <URL> (130)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

>  <CAS Number> (130)
525-79-1

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (131)
767

>  <Formula> (131)
C6H14O6

>  <MolWeight> (131)
182.17176

>  <Item Name> (131)
L (+)-Rhamnose Monohydrate

>  <Catalog Number> (131)
S2317

>  <Synonyms> (131)
N/A

>  <Target> (131)
Others

>  <Form> (131)
Monohydrate

>  <URL> (131)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

>  <CAS Number> (131)
10030-85-0 

$$$$
Limonin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (132)
768

>  <Formula> (132)
C26H30O8

>  <MolWeight> (132)
470.5116

>  <Item Name> (132)
Limonin

>  <Catalog Number> (132)
S2319

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (132)
1180-71-8

$$$$
Luteolin.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
769

>  <Formula> (133)
C15H10O6

>  <MolWeight> (133)
286.2363

>  <Item Name> (133)
Luteolin

>  <Catalog Number> (133)
S2320

>  <Synonyms> (133)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (133)
PDE

>  <Form> (133)
Free Base

>  <URL> (133)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (133)
491-70-3 

$$$$
Magnolol.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
770

>  <Formula> (134)
C18H18O2

>  <MolWeight> (134)
266.33432

>  <Item Name> (134)
Magnolol

>  <Catalog Number> (134)
S2321

>  <Synonyms> (134)
2,2'-Bichavicol

>  <Target> (134)
NF-¦ÊB

>  <Form> (134)
Free Base

>  <URL> (134)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

>  <CAS Number> (134)
528-43-8

$$$$
matrine.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
771

>  <Formula> (135)
C15H24N2O

>  <MolWeight> (135)
248.36386

>  <Item Name> (135)
Matrine ((+)-Matrine)

>  <Catalog Number> (135)
S2322

>  <Synonyms> (135)
(+)-Matrine

>  <Target> (135)
Opioid Receptor

>  <Form> (135)
Free Base

>  <URL> (135)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (135)
519-02-8 

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (136)
772

>  <Formula> (136)
C29H38O16

>  <MolWeight> (136)
642.60242

>  <Item Name> (136)
Methyl-Hesperidin

>  <Catalog Number> (136)
S2323

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <URL> (136)
http://www.selleckchem.com/products/Methyl-Hesperidin.html

>  <CAS Number> (136)
11013-97-1

$$$$
Morin.cdx
csChFnd80/07161817152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (137)
774

>  <Formula> (137)
C15H12O8

>  <MolWeight> (137)
320.25098

>  <Item Name> (137)
Morin hydrate (Aurantica)

>  <Catalog Number> (137)
S2325

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Hydrate

>  <URL> (137)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

>  <CAS Number> (137)
6202-27-3

$$$$
Myricetin.cdx
csChFnd80/07161817152D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (138)
775

>  <Formula> (138)
C15H10O8

>  <MolWeight> (138)
318.2351

>  <Item Name> (138)
Myricetin (Cannabiscetin)

>  <Catalog Number> (138)
S2326

>  <Synonyms> (138)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (138)
NULL

>  <Form> (138)
Free Base

>  <URL> (138)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

>  <CAS Number> (138)
529-44-2

$$$$
Myricitrin.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (139)
776

>  <Formula> (139)
C21H20O12

>  <MolWeight> (139)
464.3763

>  <Item Name> (139)
Myricitrin (Myricitrine)

>  <Catalog Number> (139)
S2327

>  <Synonyms> (139)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (139)
PKC

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

>  <CAS Number> (139)
17912-87-7

$$$$
Nalidixic acid.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (140)
777

>  <Formula> (140)
C12H12N2O3

>  <MolWeight> (140)
232.23528

>  <Item Name> (140)
Nalidixic acid (NegGram)

>  <Catalog Number> (140)
S2328

>  <Synonyms> (140)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (140)
Topoisomerase

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (140)
389-08-2

$$$$
Naringin.cdx
csChFnd80/07161817152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (141)
778

>  <Formula> (141)
C27H32O14

>  <MolWeight> (141)
580.53458

>  <Item Name> (141)
Naringin (Naringoside)

>  <Catalog Number> (141)
S2329

>  <Synonyms> (141)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (141)
P450 (e.g. CYP17)

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/Naringin(Naringoside).html

>  <CAS Number> (141)
10236-47-2 

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/07161817152D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (142)
779

>  <Formula> (142)
C28H36O15

>  <MolWeight> (142)
612.57644

>  <Item Name> (142)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (142)
S2331

>  <Synonyms> (142)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (142)
Others

>  <Form> (142)
Free Base

>  <URL> (142)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (142)
20702-77-6 

$$$$
Nobiletin.cdx
csChFnd80/07161817152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (143)
780

>  <Formula> (143)
C21H22O8

>  <MolWeight> (143)
402.39458

>  <Item Name> (143)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (143)
S2333

>  <Synonyms> (143)
N/A 

>  <Target> (143)
MMP

>  <Form> (143)
Free Base

>  <URL> (143)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

>  <CAS Number> (143)
478-01-3

$$$$
Oleanolic Acid.cdx
csChFnd80/07161817152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (144)
781

>  <Formula> (144)
C30H48O3

>  <MolWeight> (144)
456.70032

>  <Item Name> (144)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (144)
S2334

>  <Synonyms> (144)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (144)
Antifection

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (144)
508-02-1

$$$$
Oridonin.cdx
csChFnd80/07161817152D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (145)
782

>  <Formula> (145)
C20H28O6

>  <MolWeight> (145)
364.43272

>  <Item Name> (145)
Oridonin (Isodonol)

>  <Catalog Number> (145)
S2335

>  <Synonyms> (145)
Isodonol

>  <Target> (145)
Others

>  <Form> (145)
Free Base

>  <URL> (145)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (145)
28957-04-2

$$$$
OROTIC ACID.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (146)
783

>  <Formula> (146)
C5H4N2O4

>  <MolWeight> (146)
156.09626

>  <Item Name> (146)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (146)
S2336

>  <Synonyms> (146)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (146)
Others

>  <Form> (146)
Free Base

>  <URL> (146)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (146)
65-86-1

$$$$
Osthole.cdx
csChFnd80/07161817152D

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    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (147)
784

>  <Formula> (147)
C15H16O3

>  <MolWeight> (147)
244.28574

>  <Item Name> (147)
Osthole (Osthol)

>  <Catalog Number> (147)
S2337

>  <Synonyms> (147)
Osthol, Ostole, Ostol

>  <Target> (147)
Others

>  <Form> (147)
Free Base

>  <URL> (147)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (147)
484-12-8

$$$$
Oxymatrine.cdx
csChFnd80/07161817152D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13  6  1  0  0  0  0
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  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (148)
785

>  <Formula> (148)
C15H24N2O2

>  <MolWeight> (148)
264.36326

>  <Item Name> (148)
Oxymatrine (Matrine N-oxide)

>  <Catalog Number> (148)
S2338

>  <Synonyms> (148)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <URL> (148)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

>  <CAS Number> (148)
16837-52-8 

$$$$
Paeonol.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (149)
786

>  <Formula> (149)
C9H10O3

>  <MolWeight> (149)
166.1739

>  <Item Name> (149)
Paeonol (Peonol)

>  <Catalog Number> (149)
S2339

>  <Synonyms> (149)
Peonol

>  <Target> (149)
MAO

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (149)
552-41-0 

$$$$
Parthenolide.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
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  4 17  1  1  0  0  0
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M  END
>  <Mol_ID> (150)
787

>  <Formula> (150)
C15H20O3

>  <MolWeight> (150)
248.3175

>  <Item Name> (150)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (150)
S2341

>  <Synonyms> (150)
N/A 

>  <Target> (150)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (150)
20554-84-1

$$$$
Phloretin.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (151)
788

>  <Formula> (151)
C15H14O5

>  <MolWeight> (151)
274.26866

>  <Item Name> (151)
Phloretin

>  <Catalog Number> (151)
S2342

>  <Synonyms> (151)
Dihydronaringenin

>  <Target> (151)
SGLT

>  <Form> (151)
Free Base

>  <URL> (151)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (151)
60-82-2

$$$$
Phlorizin.cdx
csChFnd80/07161817152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (152)
789

>  <Formula> (152)
C21H24O10

>  <MolWeight> (152)
436.40926

>  <Item Name> (152)
Phlorizin (Phloridzin)

>  <Catalog Number> (152)
S2343

>  <Synonyms> (152)
Phlorhizin, Phlorizoside 

>  <Target> (152)
SGLT

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (152)
60-81-1

$$$$
Piperine.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (153)
790

>  <Formula> (153)
C17H19NO3

>  <MolWeight> (153)
285.33766

>  <Item Name> (153)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (153)
S2344

>  <Synonyms> (153)
Piperin 

>  <Target> (153)
P450 (e.g. CYP17)

>  <Form> (153)
Free Base

>  <URL> (153)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (153)
94-62-2 

$$$$
Puerarin.cdx
csChFnd80/07161817152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (154)
791

>  <Formula> (154)
C21H20O10

>  <MolWeight> (154)
432.3775

>  <Item Name> (154)
Puerarin (Kakonein)

>  <Catalog Number> (154)
S2346

>  <Synonyms> (154)
NPI-31G 

>  <Target> (154)
5-HT Receptor

>  <Form> (154)
Free Base

>  <URL> (154)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

>  <CAS Number> (154)
3681-99-0

$$$$
Quercetin dihydrate.cdx
csChFnd80/07161817152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (155)
792

>  <Formula> (155)
C15H14O9

>  <MolWeight> (155)
338.26626

>  <Item Name> (155)
Quercetin dihydrate (Sophoretin)

>  <Catalog Number> (155)
S2347

>  <Synonyms> (155)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (155)
Others

>  <Form> (155)
Dihydrate

>  <URL> (155)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

>  <CAS Number> (155)
6151-25-3

$$$$
Rutaecarpine.cdx
csChFnd80/07161817152D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
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M  END
>  <Mol_ID> (156)
793

>  <Formula> (156)
C18H13N3O

>  <MolWeight> (156)
287.31532

>  <Item Name> (156)
Rutaecarpine (Rutecarpine)

>  <Catalog Number> (156)
S2349

>  <Synonyms> (156)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (156)
COX

>  <Form> (156)
Free Base

>  <URL> (156)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

>  <CAS Number> (156)
84-26-4

$$$$
Rutin DAB10.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (157)
794

>  <Formula> (157)
C27H30O16

>  <MolWeight> (157)
610.5175

>  <Item Name> (157)
Rutin (Rutoside)

>  <Catalog Number> (157)
S2350

>  <Synonyms> (157)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (157)
NULL

>  <Form> (157)
Free Base

>  <URL> (157)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (157)
153-18-4

$$$$
Salicin.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (158)
795

>  <Formula> (158)
C13H18O7

>  <MolWeight> (158)
286.27782

>  <Item Name> (158)
Salicin (Salicoside, Salicine)

>  <Catalog Number> (158)
S2351

>  <Synonyms> (158)
Salicoside, Salicine

>  <Target> (158)
COX

>  <Form> (158)
Free Base

>  <URL> (158)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

>  <CAS Number> (158)
138-52-3

$$$$
Sclareol.cdx
csChFnd80/07161817152D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (159)
796

>  <Formula> (159)
C20H36O2

>  <MolWeight> (159)
308.49864

>  <Item Name> (159)
Sclareol

>  <Catalog Number> (159)
S2354

>  <Synonyms> (159)
N/A

>  <Target> (159)
Others

>  <Form> (159)
Free Base

>  <URL> (159)
http://www.selleckchem.com/products/Sclareol.html

>  <CAS Number> (159)
515-03-7

$$$$
Dihydromyricetin.cdx
csChFnd80/07161817152D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (160)
797

>  <Formula> (160)
C15H12O8

>  <MolWeight> (160)
320.25098

>  <Item Name> (160)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (160)
S2399

>  <Synonyms> (160)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (160)
Others

>  <Form> (160)
Free Base

>  <URL> (160)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (160)
27200-12-0

$$$$
Sodium Danshensu.cdx
csChFnd80/07161817152D

 15 14  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (161)
799

>  <Formula> (161)
C9H9NaO5

>  <MolWeight> (161)
220.15453

>  <Item Name> (161)
Sodium Danshensu

>  <Catalog Number> (161)
S2401

>  <Synonyms> (161)
N/A

>  <Target> (161)
P450

>  <Form> (161)
Sodium Salt

>  <URL> (161)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (161)
67920-52-9

$$$$
Isoliquiritigenin.cdx
csChFnd80/07161817152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (162)
802

>  <Formula> (162)
C15H12O4

>  <MolWeight> (162)
256.25338

>  <Item Name> (162)
Isoliquiritigenin

>  <Catalog Number> (162)
S2404

>  <Synonyms> (162)
N/A

>  <Target> (162)
Others

>  <Form> (162)
Free Base

>  <URL> (162)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (162)
961-29-5

$$$$
Sophocarpine.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (163)
803

>  <Formula> (163)
C15H22N2O

>  <MolWeight> (163)
246.34798

>  <Item Name> (163)
Sophocarpine

>  <Catalog Number> (163)
S2405 

>  <Synonyms> (163)
N/A

>  <Target> (163)
Others

>  <Form> (163)
Free Base

>  <URL> (163)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (163)
6483-15-4

$$$$
Chrysophanic acid.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
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  7 17  2  0  0  0  0
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M  END
>  <Mol_ID> (164)
804

>  <Formula> (164)
C15H10O4

>  <MolWeight> (164)
254.2375

>  <Item Name> (164)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (164)
S2406

>  <Synonyms> (164)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (164)
EGFR, mTOR

>  <Form> (164)
Free Base

>  <URL> (164)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (164)
481-74-3

$$$$
Curcumol.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (165)
805

>  <Formula> (165)
C15H24O2

>  <MolWeight> (165)
236.34986

>  <Item Name> (165)
Curcumol

>  <Catalog Number> (165)
S2407

>  <Synonyms> (165)
N/A

>  <Target> (165)
JAK

>  <Form> (165)
Free Base

>  <URL> (165)
http://www.selleckchem.com/products/Curcumol.html

>  <CAS Number> (165)
4871-97-0

$$$$
Astragaloside A.cdx
csChFnd80/07161817152D

 58 65  0  0  0  0  0  0  0  0999 V2000
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    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (166)
810

>  <Formula> (166)
C41H68O14

>  <MolWeight> (166)
784.97022

>  <Item Name> (166)
Astragaloside A

>  <Catalog Number> (166)
S2415

>  <Synonyms> (166)
Cyclosiversioside F

>  <Target> (166)
Calcium Channel

>  <Form> (166)
Free Base

>  <URL> (166)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (166)
83207-58-3

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (167)
816

>  <Formula> (167)
C19H28O2

>  <MolWeight> (167)
288.42442

>  <Item Name> (167)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (167)
S2604

>  <Synonyms> (167)
DHEA

>  <Target> (167)
Androgen Receptor

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (167)
53-43-0

$$$$
Estriol.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (168)
819

>  <Formula> (168)
C18H24O3

>  <MolWeight> (168)
288.38136

>  <Item Name> (168)
Estriol

>  <Catalog Number> (168)
S2466

>  <Synonyms> (168)
Oestriol

>  <Target> (168)
Estrogen/progestogen Receptor

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (168)
50-27-1

$$$$
Mycophenolic acid.cdx
csChFnd80/07161817152D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (169)
843

>  <Formula> (169)
C17H20O6

>  <MolWeight> (169)
320.3371

>  <Item Name> (169)
Mycophenolic acid

>  <Catalog Number> (169)
S2487

>  <Synonyms> (169)
Mycophenolate, RS-61443

>  <Target> (169)
Dehydrogenase

>  <Form> (169)
Free Base

>  <URL> (169)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (169)
24280-93-1

$$$$
Novobiocin sodium.cdx
csChFnd80/07161817152D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (170)
848

>  <Formula> (170)
C31H35N2NaO11

>  <MolWeight> (170)
634.60617

>  <Item Name> (170)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (170)
S2492

>  <Synonyms> (170)
Albamycin, Cathomycin

>  <Target> (170)
Topoisomerase

>  <Form> (170)
Sodium Salt

>  <URL> (170)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (170)
1476-53-5

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (171)
860

>  <Formula> (171)
C17H22BrNO4

>  <MolWeight> (171)
384.26488

>  <Item Name> (171)
Scopolamine hydrobromide

>  <Catalog Number> (171)
S2508

>  <Synonyms> (171)
N/A

>  <Target> (171)
AChR

>  <Form> (171)
Hydrobromide

>  <URL> (171)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (171)
114-49-8

$$$$
Spectinomycin  HCl.cdx
csChFnd80/07161817152D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (172)
862

>  <Formula> (172)
C14H26Cl2N2O7

>  <MolWeight> (172)
405.27144

>  <Item Name> (172)
Spectinomycin 2HCl

>  <Catalog Number> (172)
S2510

>  <Synonyms> (172)
Actinospectacin

>  <Target> (172)
Antifection

>  <Form> (172)
dihydrochloride

>  <URL> (172)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (172)
21736-83-4

$$$$
Epinephrine bitartrate.cdx
csChFnd80/07161817152D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (173)
868

>  <Formula> (173)
C13H19NO9

>  <MolWeight> (173)
333.29126

>  <Item Name> (173)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (173)
S2521

>  <Synonyms> (173)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (173)
Adrenergic Receptor

>  <Form> (173)
tartrate

>  <URL> (173)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (173)
51-42-3

$$$$
L-Adrenaline.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (174)
869

>  <Formula> (174)
C9H13NO3

>  <MolWeight> (174)
183.20442

>  <Item Name> (174)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (174)
S2522

>  <Synonyms> (174)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri 

>  <Target> (174)
Adrenergic Receptor

>  <Form> (174)
Free Base

>  <URL> (174)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (174)
51-43-4

$$$$
Dopamine hydrochloride.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (175)
874

>  <Formula> (175)
C8H12ClNO2

>  <MolWeight> (175)
189.63938

>  <Item Name> (175)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (175)
S2529

>  <Synonyms> (175)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (175)
Dopamine Receptor

>  <Form> (175)
Hydrochloride 

>  <URL> (175)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (175)
62-31-7

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/07161817152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
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  8 18  1  6  0  0  0
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  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (176)
875

>  <Formula> (176)
C10H12N2O5S

>  <MolWeight> (176)
272.27768

>  <Item Name> (176)
7-Aminocephalosporanic acid

>  <Catalog Number> (176)
S2530

>  <Synonyms> (176)
7-ACA 

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <URL> (176)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

>  <CAS Number> (176)
957-68-6

$$$$
Asaraldehyde.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 11  1  0  0  0  0
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  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (177)
876

>  <Formula> (177)
C10H12O4

>  <MolWeight> (177)
196.19988

>  <Item Name> (177)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (177)
S2531

>  <Synonyms> (177)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (177)
COX

>  <Form> (177)
Free Base

>  <URL> (177)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (177)
4460-86-0 

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/07161817152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (178)
890

>  <Formula> (178)
C5H10N2O3

>  <MolWeight> (178)
146.1445

>  <Item Name> (178)
L-Glutamine

>  <Catalog Number> (178)
S1749

>  <Synonyms> (178)
N/A

>  <Target> (178)
Others

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (178)
56-85-9

$$$$
Neohesperidin.cdx
csChFnd80/07161817152D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 32  1  0  0  0  0
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 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (179)
899

>  <Formula> (179)
C28H34O15

>  <MolWeight> (179)
610.56056

>  <Item Name> (179)
Neohesperidin

>  <Catalog Number> (179)
S2332

>  <Synonyms> (179)
N/A

>  <Target> (179)
ROS

>  <Form> (179)
Free Base

>  <URL> (179)
http://www.selleckchem.com/products/Neohesperidin.html

>  <CAS Number> (179)
13241-33-3 

$$$$
Niacin(acid).cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (180)
918

>  <Formula> (180)
C6H5NO2

>  <MolWeight> (180)
123.1094

>  <Item Name> (180)
Niacin (Nicotinic acid)

>  <Catalog Number> (180)
S1744 

>  <Synonyms> (180)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (180)
Vitamin

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (180)
59-67-6

$$$$
Cortisone acetate.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (181)
919

>  <Formula> (181)
C23H30O6

>  <MolWeight> (181)
402.4807

>  <Item Name> (181)
Cortisone acetate (Cortone)

>  <Catalog Number> (181)
S2559

>  <Synonyms> (181)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (181)
Glucocorticoid Receptor

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (181)
50-04-4

$$$$
Ginkgolide A.cdx
csChFnd80/07161817152D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (182)
970

>  <Formula> (182)
C20H24O9

>  <MolWeight> (182)
408.39916

>  <Item Name> (182)
Ginkgolide A

>  <Catalog Number> (182)
S2026

>  <Synonyms> (182)
BN52020

>  <Target> (182)
GABA Receptor

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/ginkgolide-a.html

>  <CAS Number> (182)
15291-75-5

$$$$
Curcumin.cdx
csChFnd80/07161817152D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (183)
971

>  <Formula> (183)
C21H20O6

>  <MolWeight> (183)
368.3799

>  <Item Name> (183)
Curcumin

>  <Catalog Number> (183)
S1848

>  <Synonyms> (183)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (183)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (183)
Free Base

>  <URL> (183)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (183)
458-37-7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (184)
1013

>  <Formula> (184)
C8H12ClNO2

>  <MolWeight> (184)
189.63938

>  <Item Name> (184)
(+,-)-Octopamine HCl

>  <Catalog Number> (184)
S3188

>  <Synonyms> (184)
N/A 

>  <Target> (184)
Dopamine Receptor

>  <Form> (184)
HCl

>  <URL> (184)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (184)
770-05-8

$$$$
ATP disodium salt.cdx
csChFnd80/07161817152D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (185)
1036

>  <Formula> (185)
C10H14N5Na2O13P3

>  <MolWeight> (185)
551.144683

>  <Item Name> (185)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (185)
S1985

>  <Synonyms> (185)
N/A 

>  <Target> (185)
Others

>  <Form> (185)
Disodium Salt

>  <URL> (185)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (185)
987-65-5

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/07161817152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (186)
1050

>  <Formula> (186)
C8H12ClNO3

>  <MolWeight> (186)
205.63878

>  <Item Name> (186)
Pyridoxine hydrochloride

>  <Catalog Number> (186)
S3113

>  <Synonyms> (186)
N/A 

>  <Target> (186)
Vitamin

>  <Form> (186)
Hydrochloride

>  <URL> (186)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (186)
58-56-0

$$$$
NATACYN (natamycin).cdx
csChFnd80/07161817152D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
1073

>  <Formula> (187)
C33H47NO13

>  <MolWeight> (187)
665.72518

>  <Item Name> (187)
Natamycin

>  <Catalog Number> (187)
S1517

>  <Synonyms> (187)
Pimaricin

>  <Target> (187)
Antifection

>  <Form> (187)
Free Base

>  <URL> (187)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (187)
7681-93-8

$$$$
L-Thyroxine.cdx
csChFnd80/07161817152D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (188)
1081

>  <Formula> (188)
C15H11I4NO4

>  <MolWeight> (188)
776.87002

>  <Item Name> (188)
L-Thyroxine

>  <Catalog Number> (188)
S2599

>  <Synonyms> (188)
N/A

>  <Target> (188)
Others

>  <Form> (188)
Free Base

>  <URL> (188)
http://www.selleckchem.com/products/l-thyroxine.html

>  <CAS Number> (188)
51-48-9

$$$$
NADIDE.cdx
csChFnd80/07161817152D

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 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (189)
1083

>  <Formula> (189)
C21H27N7O14P2

>  <MolWeight> (189)
663.425102

>  <Item Name> (189)
NAD+

>  <Catalog Number> (189)
S2518

>  <Synonyms> (189)
N/A

>  <Target> (189)
Others

>  <Form> (189)
Free Base

>  <URL> (189)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (189)
53-84-9

$$$$
Streptomycin sulfate.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (190)
1086

>  <Formula> (190)
C42H84N14O36S3

>  <MolWeight> (190)
1457.38356

>  <Item Name> (190)
Streptomycin sulfate

>  <Catalog Number> (190)
S2572

>  <Synonyms> (190)
N/A

>  <Target> (190)
Antifection

>  <Form> (190)
1.5 Sulfate

>  <URL> (190)
http://www.selleckchem.com/products/streptomycin-sulfate.html

>  <CAS Number> (190)
3810-74-0 

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (191)
1087

>  <Formula> (191)
C22H25ClN2O8

>  <MolWeight> (191)
480.8955

>  <Item Name> (191)
Tetracycline hydrochloride

>  <Catalog Number> (191)
S2574 

>  <Synonyms> (191)
N/A

>  <Target> (191)
Antifection

>  <Form> (191)
Hydrochloride

>  <URL> (191)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (191)
64-75-5

$$$$
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csChFnd80/07161817152D

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M  END
>  <Mol_ID> (192)
1092

>  <Formula> (192)
C29H36O10

>  <MolWeight> (192)
544.59014

>  <Item Name> (192)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (192)
S2409

>  <Synonyms> (192)
N/A 

>  <Target> (192)
Others

>  <Form> (192)
Free Base

>  <URL> (192)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (192)
32981-86-5

$$$$
Cephalomannine.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (193)
1093

>  <Formula> (193)
C45H53NO14

>  <MolWeight> (193)
831.90062

>  <Item Name> (193)
Cephalomannine

>  <Catalog Number> (193)
S2408

>  <Synonyms> (193)
N/A

>  <Target> (193)
Others

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/cephalomannine.html

>  <CAS Number> (193)
71610-00-9

$$$$
Genipin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (194)
1094

>  <Formula> (194)
C11H14O5

>  <MolWeight> (194)
226.22586

>  <Item Name> (194)
Genipin

>  <Catalog Number> (194)
S2412

>  <Synonyms> (194)
N/A

>  <Target> (194)
Others

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/genipin.html

>  <CAS Number> (194)
6902-77-8

$$$$
Geniposide.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (195)
1095

>  <Formula> (195)
C17H24O10

>  <MolWeight> (195)
388.36646

>  <Item Name> (195)
Geniposide

>  <Catalog Number> (195)
S2411

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/geniposide.html

>  <CAS Number> (195)
24512-63-8

$$$$
Geniposidic acid.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (196)
1096

>  <Formula> (196)
C16H22O10

>  <MolWeight> (196)
374.33988

>  <Item Name> (196)
Geniposidic acid

>  <Catalog Number> (196)
S2413

>  <Synonyms> (196)
N/A

>  <Target> (196)
Immunology & Inflammation related

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/geniposidic-acid.html

>  <CAS Number> (196)
27741-01-1

$$$$
Idebenone.cdx
csChFnd80/07161817152D

 24 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (197)
1098

>  <Formula> (197)
C19H30O5

>  <MolWeight> (197)
338.4385

>  <Item Name> (197)
Idebenone

>  <Catalog Number> (197)
S2605 

>  <Synonyms> (197)
N/A

>  <Target> (197)
ROS

>  <Form> (197)
Free Base

>  <URL> (197)
http://www.selleckchem.com/products/idebenone.html

>  <CAS Number> (197)
58186-27-9

$$$$
Paeoniflorin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (198)
1099

>  <Formula> (198)
C23H28O11

>  <MolWeight> (198)
480.46182

>  <Item Name> (198)
Paeoniflorin

>  <Catalog Number> (198)
S2410

>  <Synonyms> (198)
N/A

>  <Target> (198)
Others

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/paeoniflorin.html

>  <CAS Number> (198)
23180-57-6 

$$$$
Cytidine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (199)
1108

>  <Formula> (199)
C9H13N3O5

>  <MolWeight> (199)
243.21662

>  <Item Name> (199)
Cytidine

>  <Catalog Number> (199)
S2053

>  <Synonyms> (199)
N/A

>  <Target> (199)
Others

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/cytidine.html

>  <CAS Number> (199)
65-46-3

$$$$
Nocodazole.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
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 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (200)
1170

>  <Formula> (200)
C14H11N3O3S

>  <MolWeight> (200)
301.32044

>  <Item Name> (200)
Nocodazole

>  <Catalog Number> (200)
S2775

>  <Synonyms> (200)
N/A 

>  <Target> (200)
Microtubule Associated

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (200)
31430-18-9

$$$$
Piceatannol.cdx
csChFnd80/07161817152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 18  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1195

>  <Formula> (201)
C14H12O4

>  <MolWeight> (201)
244.24268

>  <Item Name> (201)
Piceatannol

>  <Catalog Number> (201)
S3026 

>  <Synonyms> (201)
N/A 

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/piceatannol.html

>  <CAS Number> (201)
10083-24-6

$$$$
Aloperine.cdx
csChFnd80/07161817152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
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 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
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  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (202)
1199

>  <Formula> (202)
C15H24N2

>  <MolWeight> (202)
232.36446

>  <Item Name> (202)
Aloperine

>  <Catalog Number> (202)
S2420 

>  <Synonyms> (202)
N/A 

>  <Target> (202)
Others

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/aloperine.html

>  <CAS Number> (202)
56293-29-9

$$$$
Hydroxyecdysone.cdx
csChFnd80/07161817152D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3312    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6958    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    8.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4916    8.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893    9.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1200

>  <Formula> (203)
C27H44O7

>  <MolWeight> (203)
480.63406

>  <Item Name> (203)
20-Hydroxyecdysone

>  <Catalog Number> (203)
S2417 

>  <Synonyms> (203)
N/A 

>  <Target> (203)
Others

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

>  <CAS Number> (203)
5289-74-7

$$$$
Synephrine hydrochloride.cdx
csChFnd80/07161817152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (204)
1201

>  <Formula> (204)
C9H14ClNO2

>  <MolWeight> (204)
203.66596

>  <Item Name> (204)
Synephrine HCl

>  <Catalog Number> (204)
S2438 

>  <Synonyms> (204)
N/A 

>  <Target> (204)
Adrenergic Receptor

>  <Form> (204)
Hydrochloride

>  <URL> (204)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (204)
5985-28-4

$$$$
Azomycin.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4207    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5670    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (205)
1211

>  <Formula> (205)
C3H3N3O2

>  <MolWeight> (205)
113.07482

>  <Item Name> (205)
Azomycin (2-Nitroimidazole)

>  <Catalog Number> (205)
S2267 

>  <Synonyms> (205)
2-Nitroimidazole 

>  <Target> (205)
Others

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/Azomycin(2-Nitroimidazole).html

>  <CAS Number> (205)
527-73-1 

$$$$
Daunomycin HCL.cdx
csChFnd80/07161817152D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (206)
1221

>  <Formula> (206)
C27H30ClNO10

>  <MolWeight> (206)
563.9808

>  <Item Name> (206)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (206)
S3035

>  <Synonyms> (206)
N/A 

>  <Target> (206)
Telomerase

>  <Form> (206)
Hydrochloride

>  <URL> (206)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (206)
23541-50-6

$$$$
JNJ1661010.cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
1224

>  <Formula> (207)
C19H19N5OS

>  <MolWeight> (207)
365.45206

>  <Item Name> (207)
JNJ 1661010

>  <Catalog Number> (207)
S2828

>  <Synonyms> (207)
N/A 

>  <Target> (207)
FAAH

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/jnj-1661010.html

>  <CAS Number> (207)
681136-29-8

$$$$
Acarbose.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (208)
1237

>  <Formula> (208)
C25H43NO18

>  <MolWeight> (208)
645.60482

>  <Item Name> (208)
Acarbose

>  <Catalog Number> (208)
S1271

>  <Synonyms> (208)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (208)
Others

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/Acarbose.html

>  <CAS Number> (208)
56180-94-0

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (209)
1260

>  <Formula> (209)
C6H15ClN4O2

>  <MolWeight> (209)
210.6619

>  <Item Name> (209)
L-Arginine HCl

>  <Catalog Number> (209)
S3174

>  <Synonyms> (209)
N/A 

>  <Target> (209)
NOS

>  <Form> (209)
HCl

>  <URL> (209)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

>  <CAS Number> (209)
1119-34-2

$$$$
Catharanthine.cdx
csChFnd80/07161817152D

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    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (210)
1279

>  <Formula> (210)
C21H24N2O2

>  <MolWeight> (210)
336.42746

>  <Item Name> (210)
Catharanthine

>  <Catalog Number> (210)
S3202

>  <Synonyms> (210)
N/A 

>  <Target> (210)
AChR

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/catharanthine.html

>  <CAS Number> (210)
2468-21-5

$$$$
Thiamine hydrochloride.cdx
csChFnd80/07161817152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (211)
1282

>  <Formula> (211)
C12H18Cl2N4OS

>  <MolWeight> (211)
337.26852

>  <Item Name> (211)
Thiamine HCl (Vitamin B1)

>  <Catalog Number> (211)
S3211

>  <Synonyms> (211)
N/A

>  <Target> (211)
Vitamin

>  <Form> (211)
Hydrochloride

>  <URL> (211)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

>  <CAS Number> (211)
67-03-8

$$$$
Ascorbic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1286

>  <Formula> (212)
C6H8O6

>  <MolWeight> (212)
176.12412

>  <Item Name> (212)
Vitamin C (Ascorbic acid)

>  <Catalog Number> (212)
S3114

>  <Synonyms> (212)
N/A 

>  <Target> (212)
Vitamin

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

>  <CAS Number> (212)
50-81-7

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (213)
1303

>  <Formula> (213)
C9H12ClN3O4

>  <MolWeight> (213)
261.66228

>  <Item Name> (213)
Cyclocytidine HCl

>  <Catalog Number> (213)
S1973

>  <Synonyms> (213)
N/A 

>  <Target> (213)
DNA/RNA Synthesis

>  <Form> (213)
Hydrochloride

>  <URL> (213)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

>  <CAS Number> (213)
10212-25-6

$$$$
Forskolin.cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (214)
1316

>  <Formula> (214)
C22H34O7

>  <MolWeight> (214)
410.50116

>  <Item Name> (214)
Forskolin

>  <Catalog Number> (214)
S2449

>  <Synonyms> (214)
Coleonol

>  <Target> (214)
cAMP

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (214)
66575-29-9

$$$$
Hypoxanthine.cdx
csChFnd80/07161817152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
>  <Mol_ID> (215)
1323

>  <Formula> (215)
C5H4N4O

>  <MolWeight> (215)
136.11146

>  <Item Name> (215)
Hypoxanthine

>  <Catalog Number> (215)
S2424

>  <Synonyms> (215)
N/A

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/hypoxanthine.html

>  <CAS Number> (215)
68-94-0

$$$$
Inosine.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (216)
1324

>  <Formula> (216)
C10H12N4O5

>  <MolWeight> (216)
268.22608

>  <Item Name> (216)
Inosine

>  <Catalog Number> (216)
S2442

>  <Synonyms> (216)
N/A

>  <Target> (216)
Others

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (216)
58-63-9

$$$$
Vanillin.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  2  0  0  0  0
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  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1328

>  <Formula> (217)
C8H8O3

>  <MolWeight> (217)
152.14732

>  <Item Name> (217)
Vanillin 

>  <Catalog Number> (217)
S3071

>  <Synonyms> (217)
N/A

>  <Target> (217)
Others

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/vanillin.html

>  <CAS Number> (217)
121-33-5

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (218)
1334

>  <Formula> (218)
C9H10O3

>  <MolWeight> (218)
166.1739

>  <Item Name> (218)
Apocynin (Acetovanillone)

>  <Catalog Number> (218)
S2425

>  <Synonyms> (218)
N/A

>  <Target> (218)
NADPH oxidase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (218)
498-02-2

$$$$
Schisandrin B.cdx
csChFnd80/07161817152D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
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 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (219)
1335

>  <Formula> (219)
C23H28O6

>  <MolWeight> (219)
400.46482

>  <Item Name> (219)
Schisandrin B

>  <Catalog Number> (219)
S3600

>  <Synonyms> (219)
N/A

>  <Target> (219)
Others

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (219)
61281-37-6

$$$$
Gambogic acid.cdx
csChFnd80/07161817152D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  6 12  1  0  0  0  0
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 11 15  2  0  0  0  0
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 23 28  1  0  0  0  0
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 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
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 41 43  1  0  0  0  0
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  3 45  1  0  0  0  0
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 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (220)
1336

>  <Formula> (220)
C38H44O8

>  <MolWeight> (220)
628.75116

>  <Item Name> (220)
Gambogic Acid

>  <Catalog Number> (220)
S2448

>  <Synonyms> (220)
N/A

>  <Target> (220)
Bcl-2,Caspase

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (220)
2752-65-0

$$$$
Guanosine.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (221)
1346

>  <Formula> (221)
C10H13N5O5

>  <MolWeight> (221)
283.24072

>  <Item Name> (221)
Guanosine

>  <Catalog Number> (221)
S2439

>  <Synonyms> (221)
N/A

>  <Target> (221)
Others

>  <Form> (221)
Free base

>  <URL> (221)
http://www.selleckchem.com/products/guanosine.html

>  <CAS Number> (221)
118-00-3

$$$$
Hygromycin B.cdx
csChFnd80/07161817152D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  8  1  6  0  0  0
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 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
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 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (222)
1355

>  <Formula> (222)
C20H37N3O13

>  <MolWeight> (222)
527.52008

>  <Item Name> (222)
Hygromycin B

>  <Catalog Number> (222)
S2908

>  <Synonyms> (222)
N/A

>  <Target> (222)
Antifection

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (222)
31282-04-9

$$$$
Betulinic acid.cdx
csChFnd80/07161817152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
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  3 30  1  1  0  0  0
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 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (223)
1356

>  <Formula> (223)
C30H48O3

>  <MolWeight> (223)
456.70032

>  <Item Name> (223)
Betulinic acid

>  <Catalog Number> (223)
S3603

>  <Target> (223)
N/A

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/betulinic-acid.html

>  <CAS Number> (223)
472-15-1

$$$$
Triptolide.cdx
csChFnd80/07161817152D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
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 10 16  1  0  0  0  0
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 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
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 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (224)
1357

>  <Formula> (224)
C20H24O6

>  <MolWeight> (224)
360.40096

>  <Item Name> (224)
Triptolide

>  <Catalog Number> (224)
S3604

>  <Synonyms> (224)
N/A

>  <Target> (224)
NF-¦ÊB

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/triptolide.html

>  <CAS Number> (224)
38748-32-2

$$$$
G-418 sulphate.cdx
csChFnd80/07161817152D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (225)
1376

>  <Formula> (225)
C20H44N4O18S2

>  <MolWeight> (225)
692.70936

>  <Item Name> (225)
Geneticin (G418 Sulfate)

>  <Catalog Number> (225)
S3028

>  <Synonyms> (225)
N/A

>  <Target> (225)
Antifection

>  <Form> (225)
Disulfate

>  <URL> (225)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

>  <CAS Number> (225)
108321-42-2

$$$$
Melatonin.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (226)
1408

>  <Formula> (226)
C13H16N2O2

>  <MolWeight> (226)
232.27834

>  <Item Name> (226)
Melatonin

>  <Catalog Number> (226)
S1204

>  <Synonyms> (226)
Melatonex

>  <Target> (226)
MT Receptor

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/Melatonin.html

>  <CAS Number> (226)
73-31-4

$$$$
DEPEN (penicillamine).cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (227)
1430

>  <Formula> (227)
C5H11NO2S

>  <MolWeight> (227)
149.21134

>  <Item Name> (227)
Penicillamine (Cuprimine)

>  <Catalog Number> (227)
S1853

>  <Synonyms> (227)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (227)
Others

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (227)
52-67-5

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (228)
1446

>  <Formula> (228)
C24H36O5

>  <MolWeight> (228)
404.53964

>  <Item Name> (228)
Lovastatin (Mevacor)

>  <Catalog Number> (228)
S2061

>  <Synonyms> (228)
N/A

>  <Target> (228)
HMG-CoA Reductase

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (228)
75330-75-5

$$$$
Vinpocetine.cdx
csChFnd80/07161817152D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 10  1  0  0  0  0
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 10 25  1  6  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (229)
1474

>  <Formula> (229)
C22H26N2O2

>  <MolWeight> (229)
350.45404

>  <Item Name> (229)
Vinpocetine (Cavinton)

>  <Catalog Number> (229)
S2110

>  <Synonyms> (229)
N/A

>  <Target> (229)
Sodium Channel

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (229)
42971-09-5

$$$$
Tobramycin.cdx
csChFnd80/07161817152D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (230)
1489

>  <Formula> (230)
C18H37N5O9

>  <MolWeight> (230)
467.51448

>  <Item Name> (230)
Tobramycin

>  <Catalog Number> (230)
S2514

>  <Synonyms> (230)
N/A

>  <Target> (230)
Antifection

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (230)
32986-56-4

$$$$
N6-methyladenosine.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (231)
1521

>  <Formula> (231)
C11H15N5O4

>  <MolWeight> (231)
281.2679

>  <Item Name> (231)
N6-methyladenosine (m6A)

>  <Catalog Number> (231)
S3190

>  <Synonyms> (231)
NSC-29409

>  <Target> (231)
Others

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (231)
1867-73-8

$$$$
Epiandrosterone.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (232)
1523

>  <Formula> (232)
C19H30O2

>  <MolWeight> (232)
290.4403

>  <Item Name> (232)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (232)
S2832

>  <Synonyms> (232)
N/A

>  <Target> (232)
Estrogen/progestogen Receptor

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (232)
481-29-8

$$$$
Arecoline hydrobromide.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (233)
1529

>  <Formula> (233)
C8H14BrNO2

>  <MolWeight> (233)
236.10626

>  <Item Name> (233)
Arecoline HBr

>  <Catalog Number> (233)
S2614

>  <Synonyms> (233)
N/A

>  <Target> (233)
AChR

>  <Form> (233)
HBr

>  <URL> (233)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (233)
300-08-3 

$$$$
Lithocholic acid.cdx
csChFnd80/07161817152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5749    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    5.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0793    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8645    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    6.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    1.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4131    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124    5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6864    6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    7.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    4.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    6.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (234)
1562

>  <Formula> (234)
C24H40O3

>  <MolWeight> (234)
376.5726

>  <Item Name> (234)
Lithocholic acid

>  <Catalog Number> (234)
S4003

>  <Synonyms> (234)
N/A

>  <Target> (234)
FXR

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (234)
434-13-9

$$$$
Hyoscyamine (L).cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (235)
1568

>  <Formula> (235)
C17H23NO3

>  <MolWeight> (235)
289.36942

>  <Item Name> (235)
Hyoscyamine (Daturine)

>  <Catalog Number> (235)
S4014

>  <Synonyms> (235)
N/A

>  <Target> (235)
AChR

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

>  <CAS Number> (235)
101-31-5

$$$$
(+)-Bicuculline.cdx
csChFnd80/07161817152D

 29 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (236)
1573

>  <Formula> (236)
C20H17NO6

>  <MolWeight> (236)
367.35208

>  <Item Name> (236)
(+)-Bicuculline

>  <Catalog Number> (236)
S7071

>  <Synonyms> (236)
D-Bicuculline

>  <Target> (236)
GABA Receptor

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/bicuculline.html

>  <CAS Number> (236)
485-49-4

$$$$
sennoside A.cdx
csChFnd80/07161817152D

 62 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (237)
1578

>  <Formula> (237)
C42H38O20

>  <MolWeight> (237)
862.73912

>  <Item Name> (237)
Sennoside A

>  <Catalog Number> (237)
S4033

>  <Synonyms> (237)
N/A

>  <Target> (237)
Others

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/sennoside-a.html

>  <CAS Number> (237)
81-27-6

$$$$
sennoside B.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (238)
1579

>  <Formula> (238)
C42H38O20

>  <MolWeight> (238)
862.73912

>  <Item Name> (238)
Sennoside B

>  <Catalog Number> (238)
S4018

>  <Synonyms> (238)
N/A

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/sennoside-b.html

>  <CAS Number> (238)
128-57-4

$$$$
Vitamin D3.cdx
csChFnd80/07161817152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (239)
1605

>  <Formula> (239)
C27H44O

>  <MolWeight> (239)
384.63766

>  <Item Name> (239)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (239)
S4063

>  <Synonyms> (239)
N/A

>  <Target> (239)
Vitamin

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (239)
67-97-0

$$$$
Vitamin D2.cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (240)
1615

>  <Formula> (240)
C28H44O

>  <MolWeight> (240)
396.64836

>  <Item Name> (240)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (240)
S4035

>  <Synonyms> (240)
N/A

>  <Target> (240)
DNA/RNA Synthesis

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (240)
50-14-6

$$$$
Griseofulvin.cdx
csChFnd80/07161817152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (241)
1634

>  <Formula> (241)
C17H17ClO6

>  <MolWeight> (241)
352.76628

>  <Item Name> (241)
Griseofulvin

>  <Catalog Number> (241)
S4071

>  <Synonyms> (241)
N/A

>  <Target> (241)
Microtubule Associated

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (241)
126-07-8

$$$$
Sodium nitrite.cdx
csChFnd80/07161817152D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (242)
1640

>  <Formula> (242)
NNaO2

>  <MolWeight> (242)
68.99527

>  <Item Name> (242)
Sodium Nitrite

>  <Catalog Number> (242)
S4074

>  <Synonyms> (242)
N/A

>  <Target> (242)
Others

>  <Form> (242)
Sodium Salt

>  <URL> (242)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (242)
7632-00-0

$$$$
Butein.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (243)
1657

>  <Formula> (243)
C15H12O5

>  <MolWeight> (243)
272.25278

>  <Item Name> (243)
Butein

>  <Catalog Number> (243)
S8036

>  <Synonyms> (243)
N/A

>  <Target> (243)
EGFR

>  <Form> (243)
Free Base

>  <URL> (243)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (243)
487-52-5

$$$$
Deoxyarbutin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (244)
1658

>  <Formula> (244)
C11H14O3

>  <MolWeight> (244)
194.22706

>  <Item Name> (244)
Deoxyarbutin

>  <Catalog Number> (244)
S4132

>  <Synonyms> (244)
D-arbutin

>  <Target> (244)
Tyrosinase

>  <Form> (244)
Free Base

>  <URL> (244)
https://www.selleckchem.com/products/deoxyarbutin.html

>  <CAS Number> (244)
53936-56-4

$$$$
Embelin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (245)
1680

>  <Formula> (245)
C17H26O4

>  <MolWeight> (245)
294.38594

>  <Item Name> (245)
Embelin

>  <Catalog Number> (245)
S7025

>  <Synonyms> (245)
Embelic Acid

>  <Target> (245)
IAP

>  <Form> (245)
Free Base

>  <URL> (245)
https://www.selleckchem.com/products/embelin.html

>  <CAS Number> (245)
550-24-3

$$$$
Azithromycin dihydrate.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (246)
1700

>  <Formula> (246)
C38H76N2O14

>  <MolWeight> (246)
785.01504

>  <Item Name> (246)
Azithromycin Dihydrate

>  <Catalog Number> (246)
S4147

>  <Synonyms> (246)
N/A

>  <Target> (246)
Antifection

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

>  <CAS Number> (246)
117772-70-0

$$$$
Bacitracin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (247)
1701

>  <Formula> (247)
C65H101N17O16S

>  <MolWeight> (247)
1408.66674

>  <Item Name> (247)
Bacitracin

>  <Catalog Number> (247)
S4146

>  <Synonyms> (247)
N/A

>  <Target> (247)
Antifection

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (247)
1405-87-4

$$$$
Chlortetracycline HCl.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (248)
1723

>  <Formula> (248)
C22H24Cl2N2O8

>  <MolWeight> (248)
515.34056

>  <Item Name> (248)
Chlortetracycline HCl

>  <Catalog Number> (248)
S4156

>  <Synonyms> (248)
N/A

>  <Target> (248)
Antifection

>  <Form> (248)
Hydrochloride

>  <URL> (248)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (248)
64-72-2

$$$$
Coumarin.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (249)
1733

>  <Formula> (249)
C9H6O2

>  <MolWeight> (249)
146.14274

>  <Item Name> (249)
Coumarin

>  <Catalog Number> (249)
S4170

>  <Synonyms> (249)
N/A

>  <Target> (249)
PARP

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/coumarin.html

>  <CAS Number> (249)
91-64-5

$$$$
isovaleramide.cdx
csChFnd80/07161817152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (250)
1742

>  <Formula> (250)
C5H11NO

>  <MolWeight> (250)
101.14694

>  <Item Name> (250)
Isovaleramide

>  <Catalog Number> (250)
S4116

>  <Synonyms> (250)
N/A

>  <Target> (250)
Dehydrogenase

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/isovaleramide.html

>  <CAS Number> (250)
541-46-8

$$$$
Sodium gluconate.cdx
csChFnd80/07161817152D

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    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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M  END
>  <Mol_ID> (251)
1750

>  <Formula> (251)
C6H11NaO7

>  <MolWeight> (251)
218.13711

>  <Item Name> (251)
Sodium Gluconate

>  <Catalog Number> (251)
S4174

>  <Synonyms> (251)
N/A

>  <Target> (251)
Others

>  <Form> (251)
Sodium salt

>  <URL> (251)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (251)
527-07-1

$$$$
Uracil.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (252)
1757

>  <Formula> (252)
C4H4N2O2

>  <MolWeight> (252)
112.08676

>  <Item Name> (252)
Uracil

>  <Catalog Number> (252)
S4177

>  <Synonyms> (252)
N/A

>  <Target> (252)
Others

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/uracil.html

>  <CAS Number> (252)
66-22-8

$$$$
Bergapten.cdx
csChFnd80/07161817152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
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  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (253)
1775

>  <Formula> (253)
C12H8O4

>  <MolWeight> (253)
216.18952

>  <Item Name> (253)
Bergapten

>  <Catalog Number> (253)
S4239

>  <Synonyms> (253)
N/A

>  <Target> (253)
DNA/RNA Synthesis

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/bergapten.html

>  <CAS Number> (253)
484-20-8

$$$$
>  <Mol_ID> (254)
1777

>  <Item Name> (254)
Capreomycin Sulfate

>  <Catalog Number> (254)
S4234

>  <Synonyms> (254)
N/A

>  <Target> (254)
Antifection

>  <Form> (254)
Sulfate

>  <URL> (254)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (254)
1405-37-4

$$$$
Cepharanthine.cdx
csChFnd80/07161817152D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (255)
1778

>  <Formula> (255)
C37H38N2O6

>  <MolWeight> (255)
606.70742

>  <Item Name> (255)
Cepharanthine

>  <Catalog Number> (255)
S4238

>  <Synonyms> (255)
N/A

>  <Target> (255)
TNF-alpha

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/cepharanthine.html

>  <CAS Number> (255)
481-49-2

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/07161817152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (256)
1779

>  <Formula> (256)
C23H32O4

>  <MolWeight> (256)
372.49778

>  <Item Name> (256)
Deoxycorticosterone acetate

>  <Catalog Number> (256)
S4243

>  <Synonyms> (256)
N/A

>  <Target> (256)
Adrenergic Receptor

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

>  <CAS Number> (256)
56-47-3

$$$$
dirithromycin.cdx
csChFnd80/07161817152D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (257)
1780

>  <Formula> (257)
C42H78N2O14

>  <MolWeight> (257)
835.07372

>  <Item Name> (257)
Dirithromycin

>  <Catalog Number> (257)
S4213

>  <Synonyms> (257)
N/A

>  <Target> (257)
Antifection

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/dirithromycin.html

>  <CAS Number> (257)
62013-04-1

$$$$
Paromomycin Sulfate.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (258)
1790

>  <Formula> (258)
C23H47N5O18S

>  <MolWeight> (258)
713.70698

>  <Item Name> (258)
Paromomycin Sulfate

>  <Catalog Number> (258)
S4183

>  <Synonyms> (258)
N/A

>  <Target> (258)
Antifection

>  <Form> (258)
Sulfate

>  <URL> (258)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (258)
1263-89-4

$$$$
Serotonin hydrochloride.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (259)
1793

>  <Formula> (259)
C10H13ClN2O

>  <MolWeight> (259)
212.67602

>  <Item Name> (259)
Serotonin HCl

>  <Catalog Number> (259)
S4244

>  <Synonyms> (259)
N/A

>  <Target> (259)
5-HT Receptor

>  <Form> (259)
Hydrochloride

>  <URL> (259)
http://www.selleckchem.com/products/serotonin-hcl.html

>  <CAS Number> (259)
153-98-0

$$$$
Sodium ascorbate.cdx
csChFnd80/07161817152D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (260)
1794

>  <Formula> (260)
C6H10NaO6

>  <MolWeight> (260)
201.12977

>  <Item Name> (260)
Sodium ascorbate

>  <Catalog Number> (260)
S4245

>  <Synonyms> (260)
N/A

>  <Target> (260)
Vitamin

>  <Form> (260)
Sodium Salt

>  <URL> (260)
http://www.selleckchem.com/products/sodium-ascorbate.html

>  <CAS Number> (260)
134-03-2

$$$$
sucralose.cdx
csChFnd80/07161817152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  6  0  0  0
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M  END
>  <Mol_ID> (261)
1795

>  <Formula> (261)
C12H19Cl3O8

>  <MolWeight> (261)
397.63346

>  <Item Name> (261)
Sucralose

>  <Catalog Number> (261)
S4214

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/sucralose.html

>  <CAS Number> (261)
56038-13-2

$$$$
Colistin sulfate.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (262)
1804

>  <Formula> (262)
C104H206N32O46S5

>  <MolWeight> (262)
2801.26024

>  <Item Name> (262)
Colistin Sulfate

>  <Catalog Number> (262)
S4029

>  <Synonyms> (262)
N/A

>  <Target> (262)
Antifection

>  <Form> (262)
Sulfate

>  <URL> (262)
http://www.selleckchem.com/products/colistin-sulfate.html

>  <CAS Number> (262)
1264-72-8

$$$$
spiramycin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (263)
1834

>  <Formula> (263)
C43H74N2O14

>  <MolWeight> (263)
843.05266

>  <Item Name> (263)
Spiramycin

>  <Catalog Number> (263)
S4082

>  <Synonyms> (263)
N/A

>  <Target> (263)
Antifection

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/spiramycin.html

>  <CAS Number> (263)
8025-81-8

$$$$
Vitamin A acetate.cdx
csChFnd80/07161817152D

 24 24  0  0  0  0  0  0  0  0999 V2000
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    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (264)
1837

>  <Formula> (264)
C22H32O2

>  <MolWeight> (264)
328.48828

>  <Item Name> (264)
Vitamin A Acetate

>  <Catalog Number> (264)
S4083

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/vitamin-a-acetate.html

>  <CAS Number> (264)
127-47-9

$$$$
Benzoic acid .cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (265)
1846

>  <Formula> (265)
C7H6O2

>  <MolWeight> (265)
122.12134

>  <Item Name> (265)
Benzoic acid

>  <Catalog Number> (265)
S4161

>  <Synonyms> (265)
N/A

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/benzoic-acid.html

>  <CAS Number> (265)
65-85-0 

$$$$
Cysteamine HCl.cdx
csChFnd80/07161817152D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1852

>  <Formula> (266)
C2H8ClNS

>  <MolWeight> (266)
113.60962

>  <Item Name> (266)
Cysteamine HCl

>  <Catalog Number> (266)
S4206

>  <Synonyms> (266)
N/A

>  <Target> (266)
Others

>  <Form> (266)
Hydrochloride

>  <URL> (266)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (266)
156-57-0

$$$$
Erythritol.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (267)
1854

>  <Formula> (267)
C4H10O4

>  <MolWeight> (267)
122.1198

>  <Item Name> (267)
Erythritol

>  <Catalog Number> (267)
S4224

>  <Synonyms> (267)
N/A

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/erythritol.html

>  <CAS Number> (267)
149-32-6

$$$$
mevastatin.cdx
csChFnd80/07161817152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (268)
1859

>  <Formula> (268)
C23H34O5

>  <MolWeight> (268)
390.51306

>  <Item Name> (268)
Mevastatin

>  <Catalog Number> (268)
S4223

>  <Synonyms> (268)
N/A

>  <Target> (268)
HMG-CoA Reductase

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (268)
73573-88-3

$$$$
Pilocarpine HCl.cdx
csChFnd80/07161817152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (269)
1868

>  <Formula> (269)
C11H17ClN2O2

>  <MolWeight> (269)
244.71788

>  <Item Name> (269)
Pilocarpine HCl

>  <Catalog Number> (269)
S4231

>  <Synonyms> (269)
N/A

>  <Target> (269)
AChR

>  <Form> (269)
Hydrochloride

>  <URL> (269)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (269)
54-71-7

$$$$
Apramycin Sulfate.cdx
csChFnd80/07161817152D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767    6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    6.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    8.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8069    8.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0160    6.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1488    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.1213    1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Apramycin Sulfate

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>  <Target> (270)
Antifection

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Sulfate

>  <URL> (270)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (270)
65710-07-8

$$$$
Aloe-emodin.cdx
csChFnd80/07161817152D

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N/A

>  <Target> (271)
Antifection

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Aloe-emodin.html

>  <CAS Number> (271)
481-72-1

$$$$
Daidzin.cdx
csChFnd80/07161817152D

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1897

>  <Formula> (272)
C21H20O9

>  <MolWeight> (272)
416.3781

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Daidzin

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S2289

>  <Synonyms> (272)
N/A

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/Daidzin.html

>  <CAS Number> (272)
552-66-9

$$$$
brefeldin A.cdx
csChFnd80/07161817152D

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1909

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C16H24O4

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Brefeldin A 

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>  <Synonyms> (273)
BFA

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ATPase

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (273)
20350-15-6

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/07161817152D

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2069

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C15H12O7

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VEGFR

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Free Base

>  <URL> (274)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

>  <CAS Number> (274)
480-18-2

$$$$
Diacerein.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (275)
2074

>  <Formula> (275)
C19H12O8

>  <MolWeight> (275)
368.29378

>  <Item Name> (275)
Diacerein

>  <Catalog Number> (275)
S4267 

>  <Synonyms> (275)
N/A

>  <Target> (275)
IL Receptor

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/diacerein.html

>  <CAS Number> (275)
13739-02-1

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07161817152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
2125

>  <Formula> (276)
C17H16O4

>  <MolWeight> (276)
284.30654

>  <Item Name> (276)
Caffeic acid phenethyl ester(CAPE)

>  <Catalog Number> (276)
S7414

>  <Synonyms> (276)
CAPE, Phenylethyl Caffeate

>  <Target> (276)
NF-¦ÊB

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

>  <CAS Number> (276)
104594-70-9

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (277)
2130

>  <Formula> (277)
C21H20ClF2N3O3

>  <MolWeight> (277)
435.8516064

>  <Item Name> (277)
Difloxacin hydrochloride

>  <Catalog Number> (277)
S5041

>  <Synonyms> (277)
N/A

>  <Target> (277)
Anti-infection

>  <Form> (277)
hydrochloride 

>  <URL> (277)
http://selleckchem.com/products/difloxacin-hydrochloride.html

>  <CAS Number> (277)
91296-86-5

$$$$
Doxycycline hyclate.cdx
csChFnd80/07161817152D

 74 76  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (278)
2131

>  <Formula> (278)
C46H58Cl2N4O18

>  <MolWeight> (278)
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>  <Item Name> (278)
Doxycycline hyclate

>  <Catalog Number> (278)
S4163

>  <Synonyms> (278)
N/A

>  <Target> (278)
MMP

>  <Form> (278)
hyclate

>  <URL> (278)
http://www.selleckchem.com/products/doxycycline-hyclate.html

>  <CAS Number> (278)
24390-14-5

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (279)
2202

>  <Formula> (279)
C43H69NO12

>  <MolWeight> (279)
792.00746

>  <Item Name> (279)
Ascomycin (FK520)

>  <Catalog Number> (279)
S7411

>  <Synonyms> (279)
FR 900520, Immunomycin

>  <Target> (279)
Antifection

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/ascomycin-fk520.html

>  <CAS Number> (279)
104987-12-4

$$$$
Vincristine Sulfate.cdx
csChFnd80/07161817152D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (280)
2226

>  <Formula> (280)
C46H58N4O14S

>  <MolWeight> (280)
923.03612

>  <Item Name> (280)
Vincristine Sulfate

>  <Catalog Number> (280)
S1241

>  <Synonyms> (280)
Leurocristine

>  <Target> (280)
Microtubule Associ

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

>  <CAS Number> (280)
2068-78-2

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/07161817152D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (281)
2256

>  <Formula> (281)
C22H31Cl2N7O5

>  <MolWeight> (281)
544.43144

>  <Item Name> (281)
Puromycin 2HCl

>  <Catalog Number> (281)
S7417

>  <Synonyms> (281)
N/A

>  <Target> (281)
Antifection

>  <Form> (281)
Dihydrochloride

>  <URL> (281)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (281)
58-58-2

$$$$
Digoxin .cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (282)
2295

>  <Formula> (282)
C41H64O14

>  <MolWeight> (282)
780.93846

>  <Item Name> (282)
Digoxin

>  <Catalog Number> (282)
S4290

>  <Synonyms> (282)
N/A

>  <Target> (282)
Sodium Channel

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (282)
20830-75-5

$$$$
Dicoumarol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (283)
2296

>  <Formula> (283)
C19H12O6

>  <MolWeight> (283)
336.29498

>  <Item Name> (283)
Dicoumarol

>  <Catalog Number> (283)
S4299

>  <Synonyms> (283)
Dicumarol

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (283)
66-76-2

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07161817152D

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>  <Mol_ID> (284)
2321

>  <Formula> (284)
C44H69NO12

>  <MolWeight> (284)
804.01816

>  <Item Name> (284)
Tacrolimus (FK506)

>  <Catalog Number> (284)
S5003

>  <Synonyms> (284)
FR900506

>  <Target> (284)
mTOR

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

>  <CAS Number> (284)
104987-11-3

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (285)
2326

>  <Formula> (285)
C15H22N2O3

>  <MolWeight> (285)
278.34678

>  <Item Name> (285)
Santacruzamate A (CAY10683)

>  <Catalog Number> (285)
S7595

>  <Synonyms> (285)
N/A

>  <Target> (285)
HDAC

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

>  <CAS Number> (285)
1477949-42-0

$$$$
Mupirocin .cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (286)
2336

>  <Formula> (286)
C26H44O9

>  <MolWeight> (286)
500.62216

>  <Item Name> (286)
Mupirocin

>  <Catalog Number> (286)
S4297

>  <Synonyms> (286)
N/A

>  <Target> (286)
DNA/RNA Synthesis

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/mupirocin.html

>  <CAS Number> (286)
12650-69-0

$$$$
Abscisic acid.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (287)
2347

>  <Formula> (287)
C15H20O4

>  <MolWeight> (287)
264.3169

>  <Item Name> (287)
Abscisic Acid (Dormin)

>  <Catalog Number> (287)
S7594

>  <Synonyms> (287)
Abscisin II

>  <Target> (287)
Others

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

>  <CAS Number> (287)
21293-29-8

$$$$
ACILAC (lactulose).cdx
csChFnd80/07161817152D

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>  <Mol_ID> (288)
2394

>  <Formula> (288)
C12H22O11

>  <MolWeight> (288)
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>  <Item Name> (288)
Lactulose

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S1511

>  <Synonyms> (288)
N/A

>  <Target> (288)
Others

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Lactulose(Enulose).html

>  <CAS Number> (288)
4618-18-2

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/07161817152D

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2408

>  <Formula> (289)
C22H22O8

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Picropodophyllin (PPP)

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S7668

>  <Synonyms> (289)
AXL1717

>  <Target> (289)
IGF-1R

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (289)
477-47-4

$$$$
Piperlongumine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (290)
2414

>  <Formula> (290)
C17H19NO5

>  <MolWeight> (290)
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Piperlongumine

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S7551

>  <Synonyms> (290)
PPLGM

>  <Target> (290)
ROS,CRM

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/piperlongumine.html

>  <CAS Number> (290)
20069-09-4

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/07161817152D

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C43H59NO17

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Docetaxel Trihydrate

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S7787

>  <Synonyms> (291)
RP56976 (NSC 628503) Trihydrate

>  <Target> (291)
Microtubule Associated

>  <Form> (291)
Trihydrate

>  <URL> (291)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

>  <CAS Number> (291)
148408-66-6

$$$$
Combretastatin A4.cdx
csChFnd80/07161817152D

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2481

>  <Formula> (292)
C18H20O5

>  <MolWeight> (292)
316.3484

>  <Item Name> (292)
Combretastatin A4

>  <Catalog Number> (292)
S7783

>  <Synonyms> (292)
N/A

>  <Target> (292)
Microtubule Associated

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/combretastatin-a4.html

>  <CAS Number> (292)
117048-59-6

$$$$
Anisomycin.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (293)
2498

>  <Formula> (293)
C14H19NO4

>  <MolWeight> (293)
265.30496

>  <Item Name> (293)
Anisomycin

>  <Catalog Number> (293)
S7409

>  <Synonyms> (293)
Flagecidin 

>  <Target> (293)
JNK

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/anisomycin.html

>  <CAS Number> (293)
22862-76-6

$$$$
Licochalcone A.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (294)
2524

>  <Formula> (294)
C21H22O4

>  <MolWeight> (294)
338.39698

>  <Item Name> (294)
Licochalcone A

>  <Catalog Number> (294)
S7828

>  <Synonyms> (294)
N/A

>  <Target> (294)
Estrogen/progestogen Receptor

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (294)
58749-22-7

$$$$
Xanthohumol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (295)
2533

>  <Formula> (295)
C21H22O5

>  <MolWeight> (295)
354.39638

>  <Item Name> (295)
Xanthohumol

>  <Catalog Number> (295)
S7889

>  <Synonyms> (295)
N/A

>  <Target> (295)
COX

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (295)
6754-58-1

$$$$
S4117.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (296)
2542

>  <Formula> (296)
C5H15N3O8P2

>  <MolWeight> (296)
307.135422

>  <Item Name> (296)
Histamine Phosphate

>  <Catalog Number> (296)
S4117

>  <Synonyms> (296)
N/A

>  <Target> (296)
Histamine Receptor

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (296)
51-74-1

$$$$
Oleuropein.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (297)
2579

>  <Formula> (297)
C25H32O13

>  <MolWeight> (297)
540.51378

>  <Item Name> (297)
Oleuropein

>  <Catalog Number> (297)
S7867

>  <Synonyms> (297)
N/A

>  <Target> (297)
ROS

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/oleuropein.html

>  <CAS Number> (297)
32619-42-4

$$$$
S4503.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (298)
2594

>  <Formula> (298)
C18H32CaN2O10

>  <MolWeight> (298)
476.53208

>  <Item Name> (298)
Calcium D-Panthotenate

>  <Catalog Number> (298)
S4503

>  <Synonyms> (298)
D-Pantothenic Acid Calcium

>  <Target> (298)
Vitamin

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

>  <CAS Number> (298)
137-08-6

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (299)
2598

>  <Formula> (299)
C32H34O10

>  <MolWeight> (299)
578.60636

>  <Item Name> (299)
gossypol-Acetic acid

>  <Catalog Number> (299)
S2303

>  <Synonyms> (299)
Pogosin, AT101

>  <Target> (299)
Dehydrogenase

>  <Form> (299)
Acetate

>  <URL> (299)
http://www.selleckchem.com/products/Gossypol.html

>  <CAS Number> (299)
12542-36-8

$$$$
Fumagillin.cdx
csChFnd80/07161817152D

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  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5  8  1  0  0  0  0
  4 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 18  1  6  0  0  0
  7 19  1  0  0  0  0
  1 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  8 34  1  6  0  0  0
M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (300)
2643

>  <Formula> (300)
C26H34O7

>  <MolWeight> (300)
458.54396

>  <Item Name> (300)
Fumagillin

>  <Catalog Number> (300)
S7784

>  <Synonyms> (300)
N/A

>  <Target> (300)
Others

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/fumagillin.html

>  <CAS Number> (300)
23110-15-8

$$$$
Mitomycin C.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (301)
2653

>  <Formula> (301)
C15H18N4O5

>  <MolWeight> (301)
334.32722

>  <Item Name> (301)
Mitomycin C

>  <Catalog Number> (301)
S8146

>  <Synonyms> (301)
N/A
N/A
N/A

>  <Target> (301)
DNA/RNA Synthesis

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/mitomycin-c.html

>  <CAS Number> (301)
50-07-7

$$$$
D-Luciferin.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (302)
2656

>  <Formula> (302)
C11H8N2O3S2

>  <MolWeight> (302)
280.32282

>  <Item Name> (302)
D-Luciferin

>  <Catalog Number> (302)
S7763

>  <Synonyms> (302)
N/A

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/d-luciferin.html

>  <CAS Number> (302)
2591-17-5

$$$$
Cucurbitacin B.cdx
csChFnd80/07161817152D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 18 26  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
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M  END
>  <Mol_ID> (303)
2668

>  <Formula> (303)
C32H46O8

>  <MolWeight> (303)
558.70284

>  <Item Name> (303)
Cucurbitacin B

>  <Catalog Number> (303)
S8165

>  <Synonyms> (303)
N/A

>  <Target> (303)
Microtubule Associated

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (303)
6199-67-3

$$$$
Chaetocin.cdx
csChFnd80/07161817152D

 48 57  0  0  0  0  0  0  0  0999 V2000
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   10.3795    1.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4368    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (304)
2683

>  <Formula> (304)
C30H28N6O6S4

>  <MolWeight> (304)
696.83992

>  <Item Name> (304)
Chaetocin

>  <Catalog Number> (304)
S8068

>  <Synonyms> (304)
N/A

>  <Target> (304)
Histone Methyltransferase

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/chaetocin.html

>  <CAS Number> (304)
28097-03-2

$$$$
Halofuginone.cdx
csChFnd80/07161817152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (305)
2712

>  <Formula> (305)
C16H17BrClN3O3

>  <MolWeight> (305)
414.68148

>  <Item Name> (305)
Halofuginone

>  <Catalog Number> (305)
S8144

>  <Synonyms> (305)
N/A

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/halofuginone.html

>  <CAS Number> (305)
55837-20-2

$$$$
Vinblastine sulfate.cdx
csChFnd80/07161817152D

 67 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
2716

>  <Formula> (306)
C46H60N4O13S

>  <MolWeight> (306)
909.0526

>  <Item Name> (306)
Vinblastine sulfate

>  <Catalog Number> (306)
S4505

>  <Synonyms> (306)
NSC49842

>  <Target> (306)
Microtubule Associated

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (306)
143-67-9

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/07161817152D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (307)
2732

>  <Formula> (307)
C21H30O3

>  <MolWeight> (307)
330.4611

>  <Item Name> (307)
17-Hydroxyprogesterone

>  <Catalog Number> (307)
S4507

>  <Synonyms> (307)
N/A

>  <Target> (307)
Estrogen/progestogen Receptor

>  <Form> (307)
Free Base

>  <URL> (307)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (307)
68-96-2

$$$$
i-Inositol.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (308)
2756

>  <Formula> (308)
C6H12O6

>  <MolWeight> (308)
180.15588

>  <Item Name> (308)
i-Inositol

>  <Catalog Number> (308)
S4530

>  <Synonyms> (308)
myo-inositol

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (308)
87-89-8

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/07161817152D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3113   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (309)
2758

>  <Formula> (309)
C6H13Li3O11

>  <MolWeight> (309)
281.98382

>  <Item Name> (309)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (309)
S4519

>  <Synonyms> (309)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (309)
Others

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (309)
6080-58-6

$$$$
Danthron.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (310)
2776

>  <Formula> (310)
C14H8O4

>  <MolWeight> (310)
240.21092

>  <Item Name> (310)
Danthron

>  <Catalog Number> (310)
S4561

>  <Synonyms> (310)
chrysazin, Antrapurol

>  <Target> (310)
Others

>  <Form> (310)
Free Base

>  <URL> (310)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (310)
117-10-2

$$$$
Salicylic acid.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (311)
2781

>  <Formula> (311)
C7H6O3

>  <MolWeight> (311)
138.12074

>  <Item Name> (311)
Salicylic acid

>  <Catalog Number> (311)
S4539

>  <Synonyms> (311)
2-Hydroxybenzoic acid

>  <Target> (311)
COX

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (311)
69-72-7

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/07161817152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (312)
2803

>  <Formula> (312)
C9H19NO4

>  <MolWeight> (312)
205.25146

>  <Item Name> (312)
DL-Panthenol

>  <Catalog Number> (312)
S4566

>  <Synonyms> (312)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (312)
Others

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (312)
16485-10-2

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (313)
2814

>  <Formula> (313)
C10H16O

>  <MolWeight> (313)
152.23344

>  <Item Name> (313)
(+)-Camphor

>  <Catalog Number> (313)
S4516

>  <Synonyms> (313)
N/A

>  <Target> (313)
TRPV

>  <Form> (313)
Free Base

>  <URL> (313)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (313)
464-49-3

$$$$
Xylitol.cdx
csChFnd80/07161817152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (314)
2821

>  <Formula> (314)
C5H12O5

>  <MolWeight> (314)
152.14578

>  <Item Name> (314)
Xylitol

>  <Catalog Number> (314)
S4546

>  <Synonyms> (314)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (314)
Others

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (314)
87-99-0

$$$$
Sisomicin sulfate.cdx
csChFnd80/07161817152D

 87 86  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (315)
2844

>  <Formula> (315)
C38H84N10O34S5

>  <MolWeight> (315)
1385.44516

>  <Item Name> (315)
Sisomicin sulfate

>  <Catalog Number> (315)
S4540

>  <Synonyms> (315)
N/A

>  <Target> (315)
Antifection

>  <Form> (315)
2.5Sulfate

>  <URL> (315)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (315)
53179-09-2

$$$$
Tubercidin.cdx
csChFnd80/07161817152D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (316)
2857

>  <Formula> (316)
C11H14N4O4

>  <MolWeight> (316)
266.25326

>  <Item Name> (316)
Tubercidin

>  <Catalog Number> (316)
S8095

>  <Synonyms> (316)
7-deaza-adenosine

>  <Target> (316)
DNA/RNA Synthesis

>  <Form> (316)
Free Base

>  <URL> (316)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (316)
69-33-0

$$$$
S4605 Folic acid.cdx
csChFnd80/07161817152D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (317)
2866

>  <Formula> (317)
C19H19N7O6

>  <MolWeight> (317)
441.39746

>  <Item Name> (317)
Folic acid

>  <Catalog Number> (317)
S4605

>  <Synonyms> (317)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (317)
Vitamin

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (317)
59-30-3

$$$$
S4603 Gallic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (318)
2868

>  <Formula> (318)
C7H6O5

>  <MolWeight> (318)
170.11954

>  <Item Name> (318)
Gallic acid

>  <Catalog Number> (318)
S4603

>  <Synonyms> (318)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (318)
ROS

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (318)
149-91-7

$$$$
S4653 L-Ornithine.cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (319)
2876

>  <Formula> (319)
C5H12N2O2

>  <MolWeight> (319)
132.16098

>  <Item Name> (319)
L-Ornithine

>  <Catalog Number> (319)
S4653

>  <Synonyms> (319)
(S)-2,5-Diaminopentanoic acid

>  <Target> (319)
Others

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/l-ornithine.html

>  <CAS Number> (319)
70-26-8

$$$$
S4606 Glutathione.cdx
csChFnd80/07161817152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (320)
2891

>  <Formula> (320)
C10H17N3O6S

>  <MolWeight> (320)
307.32348

>  <Item Name> (320)
Glutathione

>  <Catalog Number> (320)
S4606

>  <Synonyms> (320)
Isethion, Glutathion, Tathion

>  <Target> (320)
Others

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (320)
70-18-8

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    6.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1145    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (321)
2898

>  <Formula> (321)
C24H34O5

>  <MolWeight> (321)
402.52376

>  <Item Name> (321)
Dehydrocholic acid

>  <Catalog Number> (321)
S4562

>  <Synonyms> (321)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (321)
Others

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (321)
81-23-2

$$$$
S4550 Azelaic acid.cdx
csChFnd80/07161817152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (322)
2899

>  <Formula> (322)
C9H16O4

>  <MolWeight> (322)
188.22094

>  <Item Name> (322)
Azelaic acid

>  <Catalog Number> (322)
S4550

>  <Synonyms> (322)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (322)
Antifection

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (322)
123-99-9

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (323)
2915

>  <Formula> (323)
C20H26N2O2

>  <MolWeight> (323)
326.43264

>  <Item Name> (323)
Hydroquinidine

>  <Catalog Number> (323)
S4658

>  <Synonyms> (323)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (323)
1435-55-8

$$$$
S4695 D panthenol.cdx
csChFnd80/07161817152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (324)
2923

>  <Formula> (324)
C9H19NO4

>  <MolWeight> (324)
205.25146

>  <Item Name> (324)
D panthenol

>  <Catalog Number> (324)
S4695

>  <Synonyms> (324)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (324)
Vitamin

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (324)
81-13-0

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/07161817152D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (325)
2928

>  <Formula> (325)
C31H47NaO6

>  <MolWeight> (325)
538.69105

>  <Item Name> (325)
Fusidate Sodium

>  <Catalog Number> (325)
S4663

>  <Synonyms> (325)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (325)
Antifection

>  <Form> (325)
sodium salt

>  <URL> (325)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (325)
751-94-0

$$$$
S4690 Vitamin E.cdx
csChFnd80/07161817152D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (326)
2938

>  <Formula> (326)
C29H50O2

>  <MolWeight> (326)
430.7061

>  <Item Name> (326)
Vitamin E

>  <Catalog Number> (326)
S4686

>  <Synonyms> (326)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (326)
COX,VEGFR

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (326)
59-02-9

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (327)
2939

>  <Formula> (327)
C24H40O4

>  <MolWeight> (327)
392.572

>  <Item Name> (327)
Deoxycholic acid

>  <Catalog Number> (327)
S4689

>  <Synonyms> (327)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (327)
Others

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (327)
83-44-3

$$$$
Kanamycin sulfate.cdx
csChFnd80/07161817152D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
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  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
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M  END
>  <Mol_ID> (328)
2947

>  <Formula> (328)
C18H38N4O15S

>  <MolWeight> (328)
582.57712

>  <Item Name> (328)
Kanamycin sulfate

>  <Catalog Number> (328)
S2315

>  <Synonyms> (328)
Kanamycin monosulfate

>  <Target> (328)
Antifection

>  <Form> (328)
sulfate

>  <URL> (328)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (328)
25389-94-0

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (329)
2948

>  <Formula> (329)
C15H10O4

>  <MolWeight> (329)
254.2375

>  <Item Name> (329)
7,8-Dihydroxyflavone

>  <Catalog Number> (329)
S8319

>  <Synonyms> (329)
7,8-DHF

>  <Target> (329)
Trk receptor

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (329)
38183-03-8

$$$$
S4706 Eugenol.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (330)
2957

>  <Formula> (330)
C10H12O2

>  <MolWeight> (330)
164.20108

>  <Item Name> (330)
Eugenol

>  <Catalog Number> (330)
S4706

>  <Synonyms> (330)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (330)
Others

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/eugenol.html

>  <CAS Number> (330)
97-53-0

$$$$
S4686 Escin.cdx
csChFnd80/07161817152D

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    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2576    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 78 79  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (331)
2968

>  <Formula> (331)
C55H86O24

>  <MolWeight> (331)
1131.25694

>  <Item Name> (331)
Escin

>  <Catalog Number> (331)
S4690

>  <Synonyms> (331)
Aescin

>  <Target> (331)
Immunology & Inflammation related

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/escin.html

>  <CAS Number> (331)
6805-41-0

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/07161817152D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1192    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    4.6041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.1352    2.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8868    2.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0509    3.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8868    4.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (332)
2986

>  <Formula> (332)
C12H22O11

>  <MolWeight> (332)
342.29648

>  <Item Name> (332)
D-(+)-Cellobiose

>  <Catalog Number> (332)
S4704

>  <Synonyms> (332)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/d-cellobiose.html

>  <CAS Number> (332)
528-50-7

$$$$
S4711 Esculetin.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (333)
2989

>  <Formula> (333)
C9H6O4

>  <MolWeight> (333)
178.14154

>  <Item Name> (333)
Esculetin

>  <Catalog Number> (333)
S4711

>  <Synonyms> (333)
Cichorigenin|Aesculetin

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (333)
305-01-1

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (334)
2990

>  <Formula> (334)
C10H7NO3

>  <MolWeight> (334)
189.16748

>  <Item Name> (334)
Kynurenic acid

>  <Catalog Number> (334)
S4719

>  <Synonyms> (334)
Quinurenic acid|Kynurenate

>  <Target> (334)
Others

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/kynurenic-acid.html

>  <CAS Number> (334)
492-27-3

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/07161817152D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (335)
2991

>  <Formula> (335)
C17H14N2

>  <MolWeight> (335)
246.30646

>  <Item Name> (335)
3,3'-Diindolylmethane

>  <Catalog Number> (335)
S4728

>  <Synonyms> (335)
DIM

>  <Target> (335)
Others

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

>  <CAS Number> (335)
1968-05-4

$$$$
S4717 Isatin.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (336)
2992

>  <Formula> (336)
C8H5NO2

>  <MolWeight> (336)
147.1308

>  <Item Name> (336)
Isatin

>  <Catalog Number> (336)
S4717

>  <Synonyms> (336)
2,3-Indolinedione

>  <Target> (336)
MAO

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/isatin.html

>  <CAS Number> (336)
91-56-5

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07161817152D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (337)
2994

>  <Formula> (337)
C18H37NO2

>  <MolWeight> (337)
299.49188

>  <Item Name> (337)
Palmitoylethanolamide

>  <Catalog Number> (337)
S4708

>  <Synonyms> (337)
Palmidrol|N-palmitoylethanolamine

>  <Target> (337)
PPAR

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/palmitoylethanolamide.html

>  <CAS Number> (337)
544-31-0

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (338)
2995

>  <Formula> (338)
C5H8NNaO4

>  <MolWeight> (338)
169.11109

>  <Item Name> (338)
L-Glutamic acid monosodium salt

>  <Catalog Number> (338)
S4721

>  <Synonyms> (338)
Monosodium glutamate|MSG

>  <Target> (338)
Others

>  <Form> (338)
sodium salt

>  <URL> (338)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

>  <CAS Number> (338)
142-47-2

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/07161817152D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (339)
2996

>  <Formula> (339)
C7H16INO2

>  <MolWeight> (339)
273.11191

>  <Item Name> (339)
Acetylcholine iodide

>  <Catalog Number> (339)
S4718

>  <Synonyms> (339)
Acetylcolina

>  <Target> (339)
Others

>  <Form> (339)
iodide salt

>  <URL> (339)
http://www.selleckchem.com/products/acetylcholine-iodide.html

>  <CAS Number> (339)
2260-50-6

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (340)
2998

>  <Formula> (340)
C10H20O

>  <MolWeight> (340)
156.2652

>  <Item Name> (340)
(-)-Menthol

>  <Catalog Number> (340)
S4714

>  <Synonyms> (340)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/-menthol.html

>  <CAS Number> (340)
2216-51-5

$$$$
Shikonin.cdx
csChFnd80/07161817152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (341)
3005

>  <Formula> (341)
C16H16O5

>  <MolWeight> (341)
288.29524

>  <Item Name> (341)
Shikonin

>  <Catalog Number> (341)
S8279

>  <Synonyms> (341)
N/A

>  <Target> (341)
Others

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/shikonin.html

>  <CAS Number> (341)
517-89-5

$$$$
S4726 Lauric Acid.cdx
csChFnd80/07161817152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (342)
3007

>  <Formula> (342)
C12H24O2

>  <MolWeight> (342)
200.31776

>  <Item Name> (342)
Lauric Acid

>  <Catalog Number> (342)
S4726

>  <Synonyms> (342)
N/A

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/lauric-acid.html

>  <CAS Number> (342)
143-07-7

$$$$
Deguelin.cdx
csChFnd80/07161817152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (343)
3026

>  <Formula> (343)
C23H22O6

>  <MolWeight> (343)
394.41718

>  <Item Name> (343)
Deguelin

>  <Catalog Number> (343)
S8132

>  <Synonyms> (343)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (343)
Akt

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/deguelin.html

>  <CAS Number> (343)
522-17-8

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/07161817152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (344)
3027

>  <Formula> (344)
C4H9NO2

>  <MolWeight> (344)
103.11976

>  <Item Name> (344)
4-Aminobutyric acid

>  <Catalog Number> (344)
S4700

>  <Synonyms> (344)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (344)
GABA Receptor

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

>  <CAS Number> (344)
56-12-2

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/07161817152D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (345)
3030

>  <Formula> (345)
C9H19NO7

>  <MolWeight> (345)
253.24966

>  <Item Name> (345)
Choline bitartrate

>  <Catalog Number> (345)
S4703

>  <Synonyms> (345)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (345)
Others

>  <Form> (345)
tartrate

>  <URL> (345)
http://www.selleckchem.com/products/choline-bitartrate.html

>  <CAS Number> (345)
87-67-2

$$$$
S4707 Oleic Acid.cdx
csChFnd80/07161817152D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (346)
3031

>  <Formula> (346)
C18H34O2

>  <MolWeight> (346)
282.46136

>  <Item Name> (346)
Oleic Acid

>  <Catalog Number> (346)
S4707

>  <Synonyms> (346)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/oleic-acid.html

>  <CAS Number> (346)
112-80-1

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (347)
3034

>  <Formula> (347)
C15H14O6

>  <MolWeight> (347)
290.26806

>  <Item Name> (347)
(+)-Catechin

>  <Catalog Number> (347)
S4722

>  <Synonyms> (347)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (347)
Others

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/catechin.html

>  <CAS Number> (347)
154-23-4

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (348)
3035

>  <Formula> (348)
C15H14O6

>  <MolWeight> (348)
290.26806

>  <Item Name> (348)
(-)Epicatechin

>  <Catalog Number> (348)
S4723

>  <Synonyms> (348)
L-Epicatechin, (-)-Epicatechol

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/-epicatechin.html

>  <CAS Number> (348)
490-46-0

$$$$
Alantolactone.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (349)
3045

>  <Formula> (349)
C15H20O2

>  <MolWeight> (349)
232.3181

>  <Item Name> (349)
Alantolactone

>  <Catalog Number> (349)
S8318

>  <Synonyms> (349)
helenin, helenine, Eupatal

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/alantolactone.html

>  <CAS Number> (349)
546-43-0

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07161817152D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (350)
3079

>  <Formula> (350)
C36H30O16

>  <MolWeight> (350)
718.6138

>  <Item Name> (350)
Salvianolic acid B

>  <Catalog Number> (350)
S4735

>  <Synonyms> (350)
Lithospermate B

>  <Target> (350)
Others

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/salvianolic-acid-b.html

>  <CAS Number> (350)
121521-90-2

$$$$
S4747 Jervine.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (351)
3105

>  <Formula> (351)
C27H39NO3

>  <MolWeight> (351)
425.60346

>  <Item Name> (351)
Jervine

>  <Catalog Number> (351)
S4747

>  <Synonyms> (351)
11-Ketocyclopamine

>  <Target> (351)
Hedgehog/Smoothened

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/jervine.html

>  <CAS Number> (351)
469-59-0

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (352)
3106

>  <Formula> (352)
C30H52O3

>  <MolWeight> (352)
460.73208

>  <Item Name> (352)
(20S)-Protopanaxadiol

>  <Catalog Number> (352)
S4746

>  <Synonyms> (352)
20-Epiprotopanaxadiol

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

>  <CAS Number> (352)
30636-90-9

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/07161817152D

 15 14  0  0  0  0  0  0  0  0999 V2000
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (353)
3107

>  <Formula> (353)
C10H9NaO4

>  <MolWeight> (353)
216.16583

>  <Item Name> (353)
Sodium ferulate

>  <Catalog Number> (353)
S4740

>  <Synonyms> (353)
Ferulic acid sodium salt

>  <Target> (353)
Thrombin

>  <Form> (353)
Sodium salt

>  <URL> (353)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

>  <CAS Number> (353)
24276-84-4

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/07161817152D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (354)
3108

>  <Formula> (354)
C14H12O4

>  <MolWeight> (354)
244.24268

>  <Item Name> (354)
Oxyresveratrol

>  <Catalog Number> (354)
S4739

>  <Synonyms> (354)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (354)
Others

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/oxyresveratrol.html

>  <CAS Number> (354)
29700-22-9

$$$$
S4738 Arctiin.cdx
csChFnd80/07161817152D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (355)
3109

>  <Formula> (355)
C27H34O11

>  <MolWeight> (355)
534.55226

>  <Item Name> (355)
Arctiin

>  <Catalog Number> (355)
S4738

>  <Synonyms> (355)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (355)
Others

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/arctiin.html

>  <CAS Number> (355)
20362-31-6

$$$$
S4737 Psoralen.cdx
csChFnd80/07161817152D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (356)
3110

>  <Formula> (356)
C11H6O3

>  <MolWeight> (356)
186.16354

>  <Item Name> (356)
Psoralen

>  <Catalog Number> (356)
S4737

>  <Synonyms> (356)
psoralene, Ficusin, Furocoumarin

>  <Target> (356)
DNA/RNA Synthesis

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/psoralen.html

>  <CAS Number> (356)
66-97-7

$$$$
S4741 Danshensu.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (357)
3113

>  <Formula> (357)
C9H10O5

>  <MolWeight> (357)
198.1727

>  <Item Name> (357)
Danshensu

>  <Catalog Number> (357)
S4741

>  <Synonyms> (357)
Salvianic acid A

>  <Target> (357)
P450

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/danshensu.html

>  <CAS Number> (357)
76822-21-4

$$$$
Genistin.cdx
csChFnd80/07161817152D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (358)
3122

>  <Formula> (358)
C21H20O10

>  <MolWeight> (358)
432.3775

>  <Item Name> (358)
Genistin (Genistoside)

>  <Catalog Number> (358)
S2301

>  <Synonyms> (358)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/Genistin(Genistoside).html

>  <CAS Number> (358)
529-59-9

$$$$
>  <Mol_ID> (359)
3123

>  <Item Name> (359)
Grape Seed Extract

>  <Catalog Number> (359)
S2305

>  <Synonyms> (359)
N/A

>  <Target> (359)
Others

>  <URL> (359)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

>  <CAS Number> (359)
84929-27-1

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/07161817152D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (360)
3136

>  <Formula> (360)
C44H70O22

>  <MolWeight> (360)
951.0134

>  <Item Name> (360)
Rebaudioside C

>  <Catalog Number> (360)
S4742

>  <Synonyms> (360)
Dulcoside B

>  <Target> (360)
Others

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/rebaudioside-c.html

>  <CAS Number> (360)
63550-99-2

$$$$
S4743 Wogonin.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (361)
3137

>  <Formula> (361)
C16H12O5

>  <MolWeight> (361)
284.26348

>  <Item Name> (361)
Wogonin

>  <Catalog Number> (361)
S4743

>  <Synonyms> (361)
Vogonin

>  <Target> (361)
CDK

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/wogonin.html

>  <CAS Number> (361)
632-85-9

$$$$
S4752 Corticosterone.cdx
csChFnd80/07161817152D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  1  0  0  0
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M  END
>  <Mol_ID> (362)
3150

>  <Formula> (362)
C21H30O4

>  <MolWeight> (362)
346.4605

>  <Item Name> (362)
Corticosterone

>  <Catalog Number> (362)
S4752

>  <Synonyms> (362)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (362)
Glucocorticoid Receptor

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/corticosterone.html

>  <CAS Number> (362)
50-22-6

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 11  3  2  0  0  0  0
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 14  4  1  0  0  0  0
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 13  6  1  0  0  0  0
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 10  8  1  0  0  0  0
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M  END
>  <Mol_ID> (363)
3164

>  <Formula> (363)
C15H18O2

>  <MolWeight> (363)
230.30222

>  <Item Name> (363)
Atractylenolide I

>  <Catalog Number> (363)
S8291

>  <Synonyms> (363)
N/A

>  <Target> (363)
Immunology & Inflammation related

>  <Form> (363)
Free Base

>  <URL> (363)
http://www.selleckchem.com/products/atractylenolide-i.html

>  <CAS Number> (363)
73069-13-3
73069-13-3

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/07161817152D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (364)
3208

>  <Formula> (364)
C30H44O7

>  <MolWeight> (364)
516.66616

>  <Item Name> (364)
Ganoderic acid A

>  <Catalog Number> (364)
S4753

>  <Synonyms> (364)
N/A

>  <Target> (364)
others

>  <Form> (364)
free base

>  <URL> (364)
http://www.selleckchem.com/products/ganoderic-acid-a.html

>  <CAS Number> (364)
81907-62-2

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07161817152D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (365)
3284

>  <Formula> (365)
C29H36O6

>  <MolWeight> (365)
480.59254

>  <Item Name> (365)
Demethylzeylasteral (T-96)

>  <Catalog Number> (365)
S3608

>  <Synonyms> (365)
N/A

>  <Target> (365)
UGT1A6,UGT2B7

>  <Form> (365)
free base

>  <URL> (365)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

>  <CAS Number> (365)
107316-88-1

$$$$
S4757 Dihydrotestosterone.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2607    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0595    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    4.9075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5950    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4406    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    5.3485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4010    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    6.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 25  1  1  0  0  0
M  END
>  <Mol_ID> (366)
3285

>  <Formula> (366)
C19H30O2

>  <MolWeight> (366)
290.4403

>  <Item Name> (366)
Dihydrotestosterone (DHT)

>  <Catalog Number> (366)
S4757

>  <Synonyms> (366)
androstanolone, stanolone, 5¦Á-DHT

>  <Target> (366)
androgen receptor

>  <Form> (366)
free base

>  <URL> (366)
http://www.selleckchem.com/products/dihydrotestosterone.html

>  <CAS Number> (366)
521-18-6

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07161817152D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (367)
3286

>  <Formula> (367)
C37H42Cl2N2O6

>  <MolWeight> (367)
681.64518

>  <Item Name> (367)
Berbamine (dihydrochloride)

>  <Catalog Number> (367)
S3609

>  <Synonyms> (367)
N/A

>  <Target> (367)
NF-¦ÊB,bcr/abl

>  <Form> (367)
dihydrochloride

>  <URL> (367)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

>  <CAS Number> (367)
6078-17-7

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07161817152D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (368)
3287

>  <Formula> (368)
C18H16O8

>  <MolWeight> (368)
360.31484

>  <Item Name> (368)
Rosmarinic acid

>  <Catalog Number> (368)
S3612

>  <Synonyms> (368)
Rosemary acid

>  <Target> (368)
IKK ¦Â

>  <Form> (368)
free base

>  <URL> (368)
http://www.selleckchem.com/products/rosmarinic-acid.html

>  <CAS Number> (368)
20283-92-5

$$$$
S3605 Borneol.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (369)
3290

>  <Formula> (369)
C10H18O

>  <MolWeight> (369)
154.24932

>  <Item Name> (369)
Borneol

>  <Catalog Number> (369)
S3605

>  <Synonyms> (369)
N/A

>  <Target> (369)
TRPM8

>  <Form> (369)
free base

>  <URL> (369)
http://www.selleckchem.com/products/borneol.html

>  <CAS Number> (369)
507-70-0

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/07161817152D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4663    6.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2702    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1484    3.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9332    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    8.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573    2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4463   10.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    1.1239    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.5596    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    0.2933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2782    1.4087    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.7197    2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.8528    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3328    2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    4.3109    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2306    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548    0.3387    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (370)
3292

>  <Formula> (370)
C14H25N4NaO11P2

>  <MolWeight> (370)
510.305792

>  <Item Name> (370)
Citicoline sodium

>  <Catalog Number> (370)
S3619

>  <Synonyms> (370)
CDP-choline

>  <Target> (370)
Others

>  <Form> (370)
sodium salt

>  <URL> (370)
http://www.selleckchem.com/products/citicoline-sodium.html

>  <CAS Number> (370)
33818-15-4

$$$$
S3606 Fangchinoline.cdx
csChFnd80/07161817152D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  8 15  1  0  0  0  0
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 10 15  1  0  0  0  0
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 14 20  2  0  0  0  0
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 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
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 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (371)
3293

>  <Formula> (371)
C37H40N2O6

>  <MolWeight> (371)
608.7233

>  <Item Name> (371)
Fangchinoline

>  <Catalog Number> (371)
S3606

>  <Synonyms> (371)
N/A

>  <Target> (371)
HIV-1

>  <Form> (371)
free base

>  <URL> (371)
http://www.selleckchem.com/products/fangchinoline.html

>  <CAS Number> (371)
33889-68-8

$$$$
S3687 Urea.cdx
csChFnd80/07161817152D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (372)
3301

>  <Formula> (372)
CH4N2O

>  <MolWeight> (372)
60.05526

>  <Item Name> (372)
Urea

>  <Catalog Number> (372)
S3687

>  <Synonyms> (372)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (372)
Others

>  <Form> (372)
free base

>  <URL> (372)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (372)
57-13-6

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (373)
3302

>  <Formula> (373)
C8H10O

>  <MolWeight> (373)
122.1644

>  <Item Name> (373)
Phenethyl alcohol

>  <Catalog Number> (373)
S3703

>  <Synonyms> (373)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <URL> (373)
http://www.selleckchem.com/products/phenethyl-alcohol.html

>  <CAS Number> (373)
60-12-8

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (374)
3304

>  <Formula> (374)
C15H10O3

>  <MolWeight> (374)
238.2381

>  <Item Name> (374)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (374)
S3634

>  <Synonyms> (374)
N/A

>  <Target> (374)
GABAA receptors

>  <Form> (374)
free base

>  <URL> (374)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (374)
6665-83-4

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07161817152D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (375)
3306

>  <Formula> (375)
C48H78O19

>  <MolWeight> (375)
959.12152

>  <Item Name> (375)
Asiaticoside

>  <Catalog Number> (375)
S3616

>  <Synonyms> (375)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <URL> (375)
http://www.selleckchem.com/products/asiaticoside.html

>  <CAS Number> (375)
16830-15-2

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/07161817152D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (376)
3307

>  <Formula> (376)
C30H52O4

>  <MolWeight> (376)
476.73148

>  <Item Name> (376)
(20S)-Protopanaxatriol

>  <Catalog Number> (376)
S3617

>  <Synonyms> (376)
g-PPT, 20(S)-APPT

>  <Target> (376)
GR,ER

>  <Form> (376)
free base

>  <URL> (376)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

>  <CAS Number> (376)
34080-08-5

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07161817152D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 18  7  1  0  0  0  0
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 41 28  2  0  0  0  0
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M  END
>  <Mol_ID> (377)
3311

>  <Formula> (377)
C42H68N2O16

>  <MolWeight> (377)
856.99312

>  <Item Name> (377)
Diammonium Glycyrrhizinate

>  <Catalog Number> (377)
S3622

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
ammonium salt 

>  <URL> (377)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

>  <CAS Number> (377)
79165-06-3

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/07161817152D

 47 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (378)
3313

>  <Formula> (378)
C37H40N2O6

>  <MolWeight> (378)
608.7233

>  <Item Name> (378)
(+)-Fangchinoline

>  <Catalog Number> (378)
S3611

>  <Synonyms> (378)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <URL> (378)
http://www.selleckchem.com/products/s-s-fangchinoline.html

>  <CAS Number> (378)
436-77-1

$$$$
S3613 Scoparone.cdx
csChFnd80/07161817152D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (379)
3314

>  <Formula> (379)
C11H10O4

>  <MolWeight> (379)
206.1947

>  <Item Name> (379)
Scoparone

>  <Catalog Number> (379)
S3613

>  <Synonyms> (379)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <URL> (379)
http://www.selleckchem.com/products/scoparone.html

>  <CAS Number> (379)
120-08-1

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07161817152D

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    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (380)
3315

>  <Formula> (380)
C15H18O2

>  <MolWeight> (380)
230.30222

>  <Item Name> (380)
Dehydrocostus Lactone

>  <Catalog Number> (380)
S3615

>  <Synonyms> (380)
N/A

>  <Target> (380)
 IKK¦Â

>  <Form> (380)
free base

>  <URL> (380)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

>  <CAS Number> (380)
477-43-0

$$$$
S3629 Syringic acid.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (381)
3316

>  <Formula> (381)
C9H10O5

>  <MolWeight> (381)
198.1727

>  <Item Name> (381)
Syringic acid

>  <Catalog Number> (381)
S3629

>  <Synonyms> (381)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <URL> (381)
http://www.selleckchem.com/products/syringic-acid.html

>  <CAS Number> (381)
530-57-4

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (382)
3317

>  <Formula> (382)
C9H10O4

>  <MolWeight> (382)
182.1733

>  <Item Name> (382)
Methyl Vanillate

>  <Catalog Number> (382)
S3630

>  <Synonyms> (382)
N/A

>  <Target> (382)
Wnt/¦Â-Catenin

>  <Form> (382)
free base

>  <URL> (382)
http://www.selleckchem.com/products/methyl-vanillate.html

>  <CAS Number> (382)
3943-74-6

$$$$
S3610 Cordycepin.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (383)
3319

>  <Formula> (383)
C10H13N5O3

>  <MolWeight> (383)
251.24192

>  <Item Name> (383)
Cordycepin

>  <Catalog Number> (383)
S3610

>  <Synonyms> (383)
N/A

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <URL> (383)
http://www.selleckchem.com/products/cordycepin.html

>  <CAS Number> (383)
73-03-0

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (384)
3321

>  <Formula> (384)
C7H5NO4

>  <MolWeight> (384)
167.1189

>  <Item Name> (384)
Quinolinic acid

>  <Catalog Number> (384)
S3624

>  <Synonyms> (384)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (384)
NMDAR

>  <Form> (384)
free base

>  <URL> (384)
http://www.selleckchem.com/products/quinolinic-acid.html

>  <CAS Number> (384)
89-00-9

$$$$
S3625 Tyramine.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (385)
3322

>  <Formula> (385)
C8H11NO

>  <MolWeight> (385)
137.17904

>  <Item Name> (385)
Tyramine

>  <Catalog Number> (385)
S3625

>  <Synonyms> (385)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (385)
Others

>  <Form> (385)
free base

>  <URL> (385)
http://www.selleckchem.com/products/tyramine.html

>  <CAS Number> (385)
51-67-2

$$$$
S3626 Sesamol.cdx
csChFnd80/07161817152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (386)
3323

>  <Formula> (386)
C7H6O3

>  <MolWeight> (386)
138.12074

>  <Item Name> (386)
Sesamol

>  <Catalog Number> (386)
S3626

>  <Synonyms> (386)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <URL> (386)
http://www.selleckchem.com/products/sesamol.html

>  <CAS Number> (386)
533-31-3

$$$$
S3627 Tryptamine.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (387)
3324

>  <Formula> (387)
C10H12N2

>  <MolWeight> (387)
160.21568

>  <Item Name> (387)
Tryptamine

>  <Catalog Number> (387)
S3627

>  <Synonyms> (387)
N/A

>  <Target> (387)
5-HT receptor

>  <Form> (387)
free base

>  <URL> (387)
http://www.selleckchem.com/products/tryptamine.html

>  <CAS Number> (387)
61-54-1

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (388)
3330

>  <Formula> (388)
C5H8N2O2

>  <MolWeight> (388)
128.12922

>  <Item Name> (388)
Dihydrothymine

>  <Catalog Number> (388)
S3702

>  <Synonyms> (388)
N/A

>  <Target> (388)
Others

>  <Form> (388)
free base

>  <URL> (388)
http://www.selleckchem.com/products/dihydrothymine.html

>  <CAS Number> (388)
696-04-8

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/07161817152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    4.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7887    2.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0892    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    4.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7663    4.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    5.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    0.8965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7248    4.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    3.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    5.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    8.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    8.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9902    0.8330    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.2280    5.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (389)
3333

>  <Formula> (389)
C16H17KN2O5S

>  <MolWeight> (389)
388.47988

>  <Item Name> (389)
Penicillin V potassium salt

>  <Catalog Number> (389)
S3650

>  <Synonyms> (389)
Phenoxymethylpenicillin potassium salt

>  <Target> (389)
Antifection

>  <Form> (389)
potassium salt

>  <URL> (389)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

>  <CAS Number> (389)
132-98-9

$$$$
S3645 Kitasamycin.cdx
csChFnd80/07161817152D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
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 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (390)
3335

>  <Formula> (390)
C40H67NO14

>  <MolWeight> (390)
785.95828

>  <Item Name> (390)
Kitasamycin

>  <Catalog Number> (390)
S3645

>  <Synonyms> (390)
leucomycin

>  <Target> (390)
Antifection

>  <Form> (390)
free base

>  <URL> (390)
http://www.selleckchem.com/products/kitasamycin.html

>  <CAS Number> (390)
1392-21-8

$$$$
Chondroitin sulfate.cdx
csChFnd80/07161817152D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    7.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5167    7.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  1  0  0  0
 12 18  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
  2 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (391)
3337

>  <Formula> (391)
C16H27NO14RS

>  <MolWeight> (391)
489.44888

>  <Item Name> (391)
Chondroitin sulfate

>  <Catalog Number> (391)
S2416

>  <Synonyms> (391)
N/A

>  <Target> (391)
Others

>  <Form> (391)
sulfate

>  <URL> (391)
http://www.selleckchem.com/products/chondroitin-sulfate.html

>  <CAS Number> (391)
9007-28-7

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (392)
3338

>  <Formula> (392)
C9H6O3

>  <MolWeight> (392)
162.14214

>  <Item Name> (392)
Umbelliferone

>  <Catalog Number> (392)
S3675

>  <Synonyms> (392)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <URL> (392)
http://www.selleckchem.com/products/umbelliferone.html

>  <CAS Number> (392)
93-35-6

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (393)
3340

>  <Formula> (393)
C9H8O2

>  <MolWeight> (393)
148.15862

>  <Item Name> (393)
Cinnamic acid

>  <Catalog Number> (393)
S3677

>  <Synonyms> (393)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <URL> (393)
http://www.selleckchem.com/products/cinnamic-acid.html

>  <CAS Number> (393)
140-10-3

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (394)
3341

>  <Formula> (394)
C11H8O3

>  <MolWeight> (394)
188.17942

>  <Item Name> (394)
2-Methoxy-1,4-naphthoquinone

>  <Catalog Number> (394)
S3661

>  <Synonyms> (394)
N/A

>  <Target> (394)
PKC

>  <Form> (394)
free base

>  <URL> (394)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

>  <CAS Number> (394)
2348-82-5

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (395)
3353

>  <Formula> (395)
C5H4N4O2

>  <MolWeight> (395)
152.11086

>  <Item Name> (395)
2,6-Dihydroxypurine

>  <Catalog Number> (395)
S3693

>  <Synonyms> (395)
xanthine, Isoxanthine

>  <Target> (395)
Others

>  <Form> (395)
free base

>  <URL> (395)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

>  <CAS Number> (395)
69-89-6

$$$$
S3742 Cholic acid.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (396)
3383

>  <Formula> (396)
C24H40O5

>  <MolWeight> (396)
408.5714

>  <Item Name> (396)
Cholic acid

>  <Catalog Number> (396)
S3742

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <URL> (396)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (396)
81-25-4

$$$$
S3683 Methylmalonate.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (397)
3384

>  <Formula> (397)
C4H6O4

>  <MolWeight> (397)
118.08804

>  <Item Name> (397)
Methylmalonate

>  <Catalog Number> (397)
S3683

>  <Synonyms> (397)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <URL> (397)
http://www.selleckchem.com/products/methylmalonate.html

>  <CAS Number> (397)
516-05-2

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/07161817152D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (398)
3390

>  <Formula> (398)
C7H22Cl3N3

>  <MolWeight> (398)
254.62868

>  <Item Name> (398)
Spermidine trihydrochloride

>  <Catalog Number> (398)
S3653

>  <Synonyms> (398)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (398)
NMDAR,Autophagy

>  <Form> (398)
trihydrochloride

>  <URL> (398)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

>  <CAS Number> (398)
334-50-9

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/07161817152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (399)
3422

>  <Formula> (399)
C6H14ClNO5

>  <MolWeight> (399)
215.63206

>  <Item Name> (399)
Glucosamine hydrochloride

>  <Catalog Number> (399)
S3694

>  <Synonyms> (399)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (399)
Others

>  <Form> (399)
hydrochloride

>  <URL> (399)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

>  <CAS Number> (399)
66-84-2

$$$$
S3679 Flavanone.cdx
csChFnd80/07161817152D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
3425

>  <Formula> (400)
C15H12O2

>  <MolWeight> (400)
224.25458

>  <Item Name> (400)
Flavanone

>  <Catalog Number> (400)
S3679

>  <Synonyms> (400)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <URL> (400)
http://www.selleckchem.com/products/flavanone.html

>  <CAS Number> (400)
487-26-3

$$$$
Rotenone.cdx
csChFnd80/07161817152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
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  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
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  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (401)
3436

>  <Formula> (401)
C23H22O6

>  <MolWeight> (401)
394.41718

>  <Item Name> (401)
Rotenone (Barbasco)

>  <Catalog Number> (401)
S2348

>  <Synonyms> (401)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (401)
Antifection

>  <Form> (401)
free base

>  <URL> (401)
http://www.selleckchem.com/products/rotenone-barbasco.html

>  <CAS Number> (401)
83-79-4

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/07161817152D

 59 62  0  0  0  0  0  0  0  0999 V2000
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   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (402)
3439

>  <Formula> (402)
C40H54N4O10S

>  <MolWeight> (402)
782.94256

>  <Item Name> (402)
Quinidine sulfate

>  <Catalog Number> (402)
S3751

>  <Synonyms> (402)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (402)
sodium channels

>  <Form> (402)
sulfate dihydrate

>  <URL> (402)
http://www.selleckchem.com/products/quinidine-sulfate.html

>  <CAS Number> (402)
6591-63-5

$$$$
Colchicine.cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (403)
3444

>  <Formula> (403)
C22H25NO6

>  <MolWeight> (403)
399.437

>  <Item Name> (403)
Colchicine

>  <Catalog Number> (403)
S2284

>  <Synonyms> (403)
Colchineos, Colchisol, Colcin

>  <Target> (403)
Microtubule Associated inhibitor 

>  <Form> (403)
free base

>  <URL> (403)
http://www.selleckchem.com/products/colchicine.html

>  <CAS Number> (403)
64-86-8

$$$$
Cinchonine.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (404)
3446

>  <Formula> (404)
C19H22N2O

>  <MolWeight> (404)
294.39078

>  <Catalog Number> (404)
S2283

>  <Synonyms> (404)
N/A

>  <Target> (404)
Others

>  <Form> (404)
free base

>  <URL> (404)
http://www.selleckchem.com/products/cinchonine.html

>  <CAS Number> (404)
118-10-5

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (405)
3456

>  <Formula> (405)
C9H8O3

>  <MolWeight> (405)
164.15802

>  <Item Name> (405)
p-Coumaric Acid

>  <Catalog Number> (405)
S4759

>  <Synonyms> (405)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (405)
Antifection

>  <Form> (405)
free base

>  <URL> (405)
http://www.selleckchem.com/products/p-coumaric-acid.html

>  <CAS Number> (405)
501-98-4

$$$$
S3614 Lupeol.cdx
csChFnd80/07161817152D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (406)
3458

>  <Formula> (406)
C30H50O

>  <MolWeight> (406)
426.7174

>  <Item Name> (406)
Lupeol

>  <Catalog Number> (406)
S3614

>  <Synonyms> (406)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (406)
Others

>  <Form> (406)
free base

>  <URL> (406)
http://www.selleckchem.com/products/lupeol.html

>  <CAS Number> (406)
545-47-1

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/07161817152D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.1419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (407)
3463

>  <Formula> (407)
C4H6N2

>  <MolWeight> (407)
82.10384

>  <Item Name> (407)
3-Methylpyrazole

>  <Catalog Number> (407)
S5146

>  <Synonyms> (407)
3-MP

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <URL> (407)
http://www.selleckchem.com/products/3-methylpyrazole.html

>  <CAS Number> (407)
1453-58-3

$$$$
S5147 1,3,5-Trimethylpyrazole.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.1334    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (408)
3464

>  <Formula> (408)
C6H10N2

>  <MolWeight> (408)
110.157

>  <Item Name> (408)
1,3,5-Trimethylpyrazole

>  <Catalog Number> (408)
S5147

>  <Synonyms> (408)
1,3,5-TMePz; 1,3,5-Trimethyl-1H-pyrazole

>  <Target> (408)
Others

>  <Form> (408)
free base

>  <URL> (408)
http://www.selleckchem.com/products/1-3-5-trimethylpyrazole.html

>  <CAS Number> (408)
1072-91-9

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/07161817152D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (409)
3465

>  <Formula> (409)
C5H6O2

>  <MolWeight> (409)
98.09994

>  <Item Name> (409)
2-Methylenebutyrolactone

>  <Catalog Number> (409)
S5148

>  <Synonyms> (409)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (409)
Others

>  <Form> (409)
free base

>  <URL> (409)
http://www.selleckchem.com/products/2-methylenebutyrolactone.html

>  <CAS Number> (409)
547-65-9

$$$$
S4758 Crocin.cdx
csChFnd80/07161817152D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (410)
3466

>  <Formula> (410)
C44H64O24

>  <MolWeight> (410)
976.96456

>  <Item Name> (410)
Crocin

>  <Catalog Number> (410)
S4758

>  <Synonyms> (410)
Alpha-Crocin, Gardenia Yellow

>  <Target> (410)
Others

>  <Form> (410)
free base

>  <URL> (410)
http://www.selleckchem.com/products/crocin.html

>  <CAS Number> (410)
42553-65-1

$$$$
>  <Mol_ID> (411)
3467

>  <Item Name> (411)
Soybean isoflavones

>  <Catalog Number> (411)
S5149

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <URL> (411)
http://www.selleckchem.com/products/soybean-isoflavones.html

>  <CAS Number> (411)
No

$$$$
>  <Mol_ID> (412)
3469

>  <Item Name> (412)
Gypenoside

>  <Catalog Number> (412)
S5151

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <URL> (412)
http://www.selleckchem.com/products/gypenoside.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (413)
3472

>  <Formula> (413)
C26H45NO6S

>  <MolWeight> (413)
499.7036

>  <Item Name> (413)
Tauroursodeoxycholic Acid

>  <Catalog Number> (413)
S3654

>  <Synonyms> (413)
N/A

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <URL> (413)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

>  <CAS Number> (413)
14605-22-2

$$$$
>  <Mol_ID> (414)
3473

>  <Item Name> (414)
Tea polyphenol

>  <Catalog Number> (414)
S5104

>  <Synonyms> (414)
N/A

>  <Target> (414)
Others

>  <URL> (414)
http://www.selleckchem.com/products/tea-polyphenol.html

>  <CAS Number> (414)
84650-60-2

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07161817152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (415)
3474

>  <Formula> (415)
C19H16O4

>  <MolWeight> (415)
308.32794

>  <Item Name> (415)
Bisdemethoxycurcumin

>  <Catalog Number> (415)
S3938

>  <Synonyms> (415)
N/A

>  <Target> (415)
Others

>  <Form> (415)
free base

>  <URL> (415)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

>  <CAS Number> (415)
33171-05-0

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/07161817152D

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   12.1328    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (416)
3475

>  <Formula> (416)
C15H14O3

>  <MolWeight> (416)
242.26986

>  <Item Name> (416)
4'-Methoxyresveratrol

>  <Catalog Number> (416)
S3939

>  <Synonyms> (416)
N/A

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <URL> (416)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

>  <CAS Number> (416)
33626-08-3

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (417)
3476

>  <Formula> (417)
C16H16O4

>  <MolWeight> (417)
272.29584

>  <Item Name> (417)
3'-Hydroxypterostilbene

>  <Catalog Number> (417)
S3940

>  <Synonyms> (417)
3'-HPT

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <URL> (417)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

>  <CAS Number> (417)
475231-21-1

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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 13 15  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (418)
3477

>  <Formula> (418)
C15H12O4

>  <MolWeight> (418)
256.25338

>  <Item Name> (418)
Pinocembrin

>  <Catalog Number> (418)
S3941

>  <Synonyms> (418)
Pinocembrin

>  <Target> (418)
Antifection

>  <Form> (418)
free base

>  <URL> (418)
http://www.selleckchem.com/products/pinocembrin.html

>  <CAS Number> (418)
480-39-7

$$$$
S3942 Cardamonin.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (419)
3478

>  <Formula> (419)
C16H14O4

>  <MolWeight> (419)
270.27996

>  <Item Name> (419)
Cardamonin

>  <Catalog Number> (419)
S3942

>  <Synonyms> (419)
Alpinetin chalcone

>  <Target> (419)
TRPV1

>  <Form> (419)
free base

>  <URL> (419)
http://www.selleckchem.com/products/cardamonin.html

>  <CAS Number> (419)
18956-16-6

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07161817152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (420)
3479

>  <Formula> (420)
C11H12O5

>  <MolWeight> (420)
224.20998

>  <Item Name> (420)
Sinapinic Acid

>  <Catalog Number> (420)
S3981

>  <Synonyms> (420)
Sinapic acid

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <URL> (420)
http://www.selleckchem.com/products/sinapinic-acid.html

>  <CAS Number> (420)
530-59-6

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (421)
3480

>  <Formula> (421)
C15H24O

>  <MolWeight> (421)
220.35046

>  <Item Name> (421)
Caryophyllene oxide

>  <Catalog Number> (421)
S3983

>  <Synonyms> (421)
N/A

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <URL> (421)
http://www.selleckchem.com/products/caryophyllene-oxide.html

>  <CAS Number> (421)
1139-30-6

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07161817152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (422)
3481

>  <Formula> (422)
C18H22O4

>  <MolWeight> (422)
302.36488

>  <Item Name> (422)
Nordihydroguaiaretic acid

>  <Catalog Number> (422)
S3984

>  <Synonyms> (422)
N/A

>  <Target> (422)
lipoxygenase

>  <Form> (422)
free base

>  <URL> (422)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

>  <CAS Number> (422)
500-38-9

$$$$
S5120 Elemicin.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (423)
3482

>  <Formula> (423)
C12H16O3

>  <MolWeight> (423)
208.25364

>  <Item Name> (423)
Elemicin

>  <Catalog Number> (423)
S5120

>  <Synonyms> (423)
3,4,5-trimethoxyallylbenzene

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <URL> (423)
http://www.selleckchem.com/products/elemicin.html

>  <CAS Number> (423)
487-11-6

$$$$
S5121 Phytol.cdx
csChFnd80/07161817152D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (424)
3483

>  <Formula> (424)
C20H40O

>  <MolWeight> (424)
296.531

>  <Item Name> (424)
Phytol

>  <Catalog Number> (424)
S5121

>  <Synonyms> (424)
trans-Phytol

>  <Target> (424)
PPAR¦Á

>  <Form> (424)
free base

>  <URL> (424)
http://www.selleckchem.com/products/phytol.html

>  <CAS Number> (424)
150-86-7

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/07161817152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (425)
3484

>  <Formula> (425)
C13H22O3

>  <MolWeight> (425)
226.31198

>  <Item Name> (425)
Methyl Dihydrojasmonate

>  <Catalog Number> (425)
S5139

>  <Synonyms> (425)
Hedione, Kharismal

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <URL> (425)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

>  <CAS Number> (425)
24851-98-7

$$$$
S5138 Citral.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (426)
3485

>  <Formula> (426)
C10H16O

>  <MolWeight> (426)
152.23344

>  <Item Name> (426)
Citral

>  <Catalog Number> (426)
S5138

>  <Synonyms> (426)
Geranialdehyde

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <URL> (426)
http://www.selleckchem.com/products/citral.html

>  <CAS Number> (426)
5392-40-5

$$$$
S3944 Valproic acid.cdx
csChFnd80/07161817152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (427)
3486

>  <Formula> (427)
C8H16O2

>  <MolWeight> (427)
144.21144

>  <Item Name> (427)
Valproic acid

>  <Catalog Number> (427)
S3944

>  <Synonyms> (427)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (427)
HDAC1

>  <Form> (427)
free base

>  <URL> (427)
http://www.selleckchem.com/products/valproic-acid.html

>  <CAS Number> (427)
99-66-1

$$$$
S3965 Vanillyl Butyl Ether.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6881    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    4.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (428)
3487

>  <Formula> (428)
C12H18O3

>  <MolWeight> (428)
210.26952

>  <Item Name> (428)
Vanillyl Butyl Ether

>  <Catalog Number> (428)
S3965

>  <Synonyms> (428)
4-(Butoxymethyl)-2-methoxyphenol

>  <Target> (428)
Others

>  <URL> (428)
http://www.selleckchem.com/products/vanillyl-butyl-ether.html

>  <CAS Number> (428)
82654-98-6

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (429)
3488

>  <Formula> (429)
C10H18O

>  <MolWeight> (429)
154.24932

>  <Item Name> (429)
(+)-Borneol

>  <Catalog Number> (429)
S3959

>  <Synonyms> (429)
N/A

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <URL> (429)
http://www.selleckchem.com/products/positive-rotation-borneol.html

>  <CAS Number> (429)
464-43-7

$$$$
Solanesol.cdx
csChFnd80/07161817152D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9910    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2656    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6905    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1153    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7527    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3900    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
>  <Mol_ID> (430)
3490

>  <Formula> (430)
C45H74O

>  <MolWeight> (430)
631.06846

>  <Item Name> (430)
Solanesol (Nonaisoprenol)

>  <Catalog Number> (430)
S2360

>  <Synonyms> (430)
Nonaisoprenol, Betulanonaprenol

>  <Target> (430)
FAK

>  <Form> (430)
free base

>  <URL> (430)
http://www.selleckchem.com/products/solanesol-nonaisoprenol.html

>  <CAS Number> (430)
13190-97-1

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/07161817152D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (431)
3491

>  <Formula> (431)
C6H15ClN2O2

>  <MolWeight> (431)
182.6485

>  <Item Name> (431)
L-Lysine hydrochloride

>  <Catalog Number> (431)
S3953

>  <Synonyms> (431)
N/A

>  <Target> (431)
Others

>  <Form> (431)
hydrochloride

>  <URL> (431)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

>  <CAS Number> (431)
657-27-2

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (432)
3493

>  <Formula> (432)
C8H12N2

>  <MolWeight> (432)
136.19428

>  <Item Name> (432)
Tetramethylpyrazine

>  <Catalog Number> (432)
S3956

>  <Synonyms> (432)
ligustrazine

>  <Target> (432)
PDE

>  <Form> (432)
free base

>  <URL> (432)
http://www.selleckchem.com/products/tetramethylpyrazine.html

>  <CAS Number> (432)
1124-11-4

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07161817152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (433)
3494

>  <Formula> (433)
C16H18ClNO3

>  <MolWeight> (433)
307.77202

>  <Item Name> (433)
Higenamine hydrochloride

>  <Catalog Number> (433)
S3960

>  <Synonyms> (433)
Higenamine hydrochloride

>  <Target> (433)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (433)
hydrochloride

>  <URL> (433)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

>  <CAS Number> (433)
11041-94-4

$$$$
S3961 Homoveratrumic acid.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (434)
3495

>  <Formula> (434)
C10H12O4

>  <MolWeight> (434)
196.19988

>  <Item Name> (434)
Homoveratrumic acid

>  <Catalog Number> (434)
S3961

>  <Synonyms> (434)
Homoveratrumic acid

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <URL> (434)
http://www.selleckchem.com/products/homoveratrumic-acid.html

>  <CAS Number> (434)
93-40-3

$$$$
S5140 Cinene.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (435)
3496

>  <Formula> (435)
C10H16

>  <MolWeight> (435)
136.23404

>  <Item Name> (435)
Cinene

>  <Catalog Number> (435)
S5140

>  <Synonyms> (435)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <URL> (435)
http://www.selleckchem.com/products/cinene.html

>  <CAS Number> (435)
138-86-3

$$$$
S5103 lutein.cdx
csChFnd80/07161817152D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (436)
3497

>  <Formula> (436)
C40H56O2

>  <MolWeight> (436)
568.87144

>  <Item Name> (436)
lutein

>  <Catalog Number> (436)
S5103

>  <Synonyms> (436)
Xanthophyll, Xantofyl

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <URL> (436)
http://www.selleckchem.com/products/iutein.html

>  <CAS Number> (436)
127-40-2

$$$$
S5119 Olivetol.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (437)
3498

>  <Formula> (437)
C11H16O2

>  <MolWeight> (437)
180.24354

>  <Item Name> (437)
Olivetol

>  <Catalog Number> (437)
S5119

>  <Synonyms> (437)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (437)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (437)
free base

>  <URL> (437)
http://www.selleckchem.com/products/olivetol.html

>  <CAS Number> (437)
500-66-3

$$$$
S3761 Eucalyptol.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (438)
3499

>  <Formula> (438)
C10H18O

>  <MolWeight> (438)
154.24932

>  <Item Name> (438)
Eucalyptol

>  <Catalog Number> (438)
S3761

>  <Synonyms> (438)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <URL> (438)
http://www.selleckchem.com/products/eucalyptol.html

>  <CAS Number> (438)
470-82-6

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (439)
3500

>  <Formula> (439)
C8H8O3

>  <MolWeight> (439)
152.14732

>  <Item Name> (439)
Methyl salicylate

>  <Catalog Number> (439)
S3756

>  <Synonyms> (439)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (439)
TRPA1,TRPV1

>  <Form> (439)
free base

>  <URL> (439)
http://www.selleckchem.com/products/methyl-salicylate.html

>  <CAS Number> (439)
119-36-8

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (440)
3501

>  <Formula> (440)
C9H8O

>  <MolWeight> (440)
132.15922

>  <Item Name> (440)
Cinnamaldehyde

>  <Catalog Number> (440)
S3763

>  <Synonyms> (440)
N/A

>  <Target> (440)
TRPA1

>  <Form> (440)
free base

>  <URL> (440)
http://www.selleckchem.com/products/cinnamaldehyde.html

>  <CAS Number> (440)
14371-10-9

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (441)
3502

>  <Formula> (441)
C6H13NO4

>  <MolWeight> (441)
163.17172

>  <Item Name> (441)
1-Deoxynojirimycin

>  <Catalog Number> (441)
S3839

>  <Synonyms> (441)
duvoglustat, moranolin

>  <Target> (441)
¦Á-glucosidase

>  <Form> (441)
free base

>  <URL> (441)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

>  <CAS Number> (441)
19130-96-2

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (442)
3503

>  <Formula> (442)
C9H10O2

>  <MolWeight> (442)
150.1745

>  <Item Name> (442)
2'-Hydroxy-4'-methylacetophenone

>  <Catalog Number> (442)
S5173

>  <Synonyms> (442)
N/A

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <URL> (442)
http://www.selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

>  <CAS Number> (442)
6921-64-8

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/07161817152D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (443)
3504

>  <Formula> (443)
C63H98O29

>  <MolWeight> (443)
1319.43482

>  <Item Name> (443)
Tubeimoside I

>  <Catalog Number> (443)
S3814

>  <Synonyms> (443)
Lobatoside H

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <URL> (443)
http://www.selleckchem.com/products/tubeimoside-i.html

>  <CAS Number> (443)
102040-03-9

$$$$
S3815 Mogroside V.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (444)
3505

>  <Formula> (444)
C60H102O29

>  <MolWeight> (444)
1287.43448

>  <Item Name> (444)
Mogroside V

>  <Catalog Number> (444)
S3815

>  <Synonyms> (444)
N/A

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <URL> (444)
http://www.selleckchem.com/products/mogroside-v.html

>  <CAS Number> (444)
88901-36-4

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (445)
3506

>  <Formula> (445)
C13H13ClN2O

>  <MolWeight> (445)
248.70812

>  <Item Name> (445)
Harmine hydrochloride

>  <Catalog Number> (445)
S3817

>  <Synonyms> (445)
telepathine hydrochloride

>  <Target> (445)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (445)
hydrochloride

>  <URL> (445)
http://www.selleckchem.com/products/harmine-hydrochloride.html

>  <CAS Number> (445)
343-27-1

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (446)
3507

>  <Formula> (446)
C19H20O5

>  <MolWeight> (446)
328.3591

>  <Item Name> (446)
Decursinol angelate

>  <Catalog Number> (446)
S3819

>  <Synonyms> (446)
N/A

>  <Target> (446)
PKC

>  <Form> (446)
free base

>  <URL> (446)
http://www.selleckchem.com/products/decursinol-angelate.html

>  <CAS Number> (446)
130848-06-5

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (447)
3508

>  <Formula> (447)
C19H16ClN3O

>  <MolWeight> (447)
337.80284

>  <Item Name> (447)
Dehydroevodiamine hydrochloride

>  <Catalog Number> (447)
S3820

>  <Synonyms> (447)
N/A

>  <Target> (447)
AChE

>  <Form> (447)
hydrochloride

>  <URL> (447)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

>  <CAS Number> (447)
111664-82-5

$$$$
S3821 Nuciferine.cdx
csChFnd80/07161817152D

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  7 11  1  0  0  0  0
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 10 18  1  0  0  0  0
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 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (448)
3509

>  <Formula> (448)
C19H21NO2

>  <MolWeight> (448)
295.37554

>  <Item Name> (448)
Nuciferine

>  <Catalog Number> (448)
S3821

>  <Synonyms> (448)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <URL> (448)
http://www.selleckchem.com/products/nuciferine.html

>  <CAS Number> (448)
475-83-2

$$$$
S3822 Schisandrin A.cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (449)
3510

>  <Formula> (449)
C24H32O6

>  <MolWeight> (449)
416.50728

>  <Item Name> (449)
Schisandrin A

>  <Catalog Number> (449)
S3822

>  <Synonyms> (449)
Deoxyschizandrin, Wuweizisu A

>  <Target> (449)
AdipoR2

>  <Form> (449)
free base

>  <URL> (449)
http://www.selleckchem.com/products/schisandrin-a.html

>  <CAS Number> (449)
61281-38-7

$$$$
S3823 Schizandrol A.cdx
csChFnd80/07161817152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (450)
3511

>  <Formula> (450)
C24H32O7

>  <MolWeight> (450)
432.50668

>  <Item Name> (450)
Schizandrol A

>  <Catalog Number> (450)
S3823

>  <Synonyms> (450)
N/A

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <URL> (450)
http://www.selleckchem.com/products/schizandrol-a.html

>  <CAS Number> (450)
7432-28-2

$$$$
S3824 Quercitrin.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  1  1  0  0  0
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 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (451)
3512

>  <Formula> (451)
C21H20O11

>  <MolWeight> (451)
448.3769

>  <Item Name> (451)
Quercitrin

>  <Catalog Number> (451)
S3824

>  <Synonyms> (451)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (451)
Others

>  <Form> (451)
free base

>  <URL> (451)
http://www.selleckchem.com/products/quercitrin.html

>  <CAS Number> (451)
522-12-3

$$$$
S3825 Glycitin.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (452)
3513

>  <Formula> (452)
C22H22O10

>  <MolWeight> (452)
446.40408

>  <Item Name> (452)
Glycitin

>  <Catalog Number> (452)
S3825

>  <Synonyms> (452)
Glycitein-7-¦Â-O-glucoside

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <URL> (452)
http://www.selleckchem.com/products/glycitin.html

>  <CAS Number> (452)
40246-10-4

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (453)
3514

>  <Formula> (453)
C8H10O3

>  <MolWeight> (453)
154.1632

>  <Item Name> (453)
Hydroxytyrosol

>  <Catalog Number> (453)
S3826

>  <Synonyms> (453)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <URL> (453)
http://www.selleckchem.com/products/hydroxytyrosol.html

>  <CAS Number> (453)
10597-60-1

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/07161817152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (454)
3515

>  <Formula> (454)
C10H18O3

>  <MolWeight> (454)
186.24812

>  <Item Name> (454)
Royal jelly acid

>  <Catalog Number> (454)
S3827

>  <Synonyms> (454)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (454)
Others

>  <Form> (454)
free base

>  <URL> (454)
http://www.selleckchem.com/products/royal-jelly-acid.html

>  <CAS Number> (454)
14113-05-4

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (455)
3516

>  <Formula> (455)
C13H18O7

>  <MolWeight> (455)
286.27782

>  <Item Name> (455)
Orcinol glucoside

>  <Catalog Number> (455)
S3828

>  <Synonyms> (455)
Sakakin

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <URL> (455)
http://www.selleckchem.com/products/orcinol-glucoside.html

>  <CAS Number> (455)
21082-33-7

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (456)
3517

>  <Formula> (456)
C15H20O2

>  <MolWeight> (456)
232.3181

>  <Item Name> (456)
Isoalantolactone

>  <Catalog Number> (456)
S3829

>  <Synonyms> (456)
N/A

>  <Target> (456)
Others

>  <URL> (456)
http://www.selleckchem.com/products/isoalantolactone.html

>  <CAS Number> (456)
470-17-7

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07161817152D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (457)
3518

>  <Formula> (457)
C30H18O10

>  <MolWeight> (457)
538.45792

>  <Item Name> (457)
Amentoflavone

>  <Catalog Number> (457)
S3833

>  <Synonyms> (457)
Didemethyl Ginkgetin

>  <Target> (457)
Others

>  <Form> (457)
free base

>  <URL> (457)
http://www.selleckchem.com/products/amentoflavone.html

>  <CAS Number> (457)
1617-53-4

$$$$
S3834 Astaxanthin.cdx
csChFnd80/07161817152D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
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 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
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M  END
>  <Mol_ID> (458)
3519

>  <Formula> (458)
C40H52O4

>  <MolWeight> (458)
596.83848

>  <Item Name> (458)
Astaxanthin

>  <Catalog Number> (458)
S3834

>  <Synonyms> (458)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <URL> (458)
http://www.selleckchem.com/products/astaxanthin.html

>  <CAS Number> (458)
472-61-7

$$$$
S3835 Loganin.cdx
csChFnd80/07161817152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
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 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (459)
3520

>  <Formula> (459)
C17H26O10

>  <MolWeight> (459)
390.38234

>  <Item Name> (459)
Loganin

>  <Catalog Number> (459)
S3835

>  <Synonyms> (459)
Loganoside

>  <Target> (459)
AChE,BACE1,BChE

>  <Form> (459)
free base

>  <URL> (459)
http://www.selleckchem.com/products/loganin.html

>  <CAS Number> (459)
18524-94-2

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07161817152D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (460)
3521

>  <Formula> (460)
C17H26O4

>  <MolWeight> (460)
294.38594

>  <Item Name> (460)
6-Gingerol

>  <Catalog Number> (460)
S3836

>  <Synonyms> (460)
CI-1011

>  <Target> (460)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (460)
free base

>  <URL> (460)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (460)
23513-14-6

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
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  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
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 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (461)
3522

>  <Formula> (461)
C20H28O4

>  <MolWeight> (461)
332.43392

>  <Item Name> (461)
Carnosic acid

>  <Catalog Number> (461)
S3838

>  <Synonyms> (461)
salvin

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <URL> (461)
http://www.selleckchem.com/products/carnosic-acid.html

>  <CAS Number> (461)
3650-09-7

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07161817152D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (462)
3523

>  <Formula> (462)
C27H30O10

>  <MolWeight> (462)
514.5211

>  <Item Name> (462)
Baohuoside I

>  <Catalog Number> (462)
S3840

>  <Synonyms> (462)
Icariside II

>  <Target> (462)
ROS

>  <URL> (462)
http://www.selleckchem.com/products/baohuoside-i.html

>  <CAS Number> (462)
113558-15-9

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07161817152D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (463)
3524

>  <Formula> (463)
C17H24O9

>  <MolWeight> (463)
372.36706

>  <Item Name> (463)
Eleutheroside B

>  <Catalog Number> (463)
S3841

>  <Synonyms> (463)
syringin, Syringoside, Lilacin

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <URL> (463)
http://www.selleckchem.com/products/eleutheroside-b.html

>  <CAS Number> (463)
118-34-3

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (464)
3525

>  <Formula> (464)
C21H20O12

>  <MolWeight> (464)
464.3763

>  <Item Name> (464)
Isoquercitrin

>  <Catalog Number> (464)
S3842

>  <Synonyms> (464)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (464)
Wnt/¦Â-catenin

>  <Form> (464)
free base

>  <URL> (464)
http://www.selleckchem.com/products/isoquercitrin.html

>  <CAS Number> (464)
482-35-9

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/07161817152D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
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 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (465)
3526

>  <Formula> (465)
C40H58O4

>  <MolWeight> (465)
602.88612

>  <Item Name> (465)
Gamma-Oryzanol

>  <Catalog Number> (465)
S3957

>  <Synonyms> (465)
N/A

>  <Target> (465)
Others

>  <Form> (465)
free base

>  <URL> (465)
http://www.selleckchem.com/products/gamma-oryzanol.html

>  <CAS Number> (465)
11042-64-1

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3820    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7194    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8 13  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (466)
3527

>  <Formula> (466)
C11H16O2

>  <MolWeight> (466)
180.24354

>  <Item Name> (466)
Dihydroactinidiolide

>  <Catalog Number> (466)
S3962

>  <Synonyms> (466)
N/A

>  <Target> (466)
Others

>  <Form> (466)
free base

>  <URL> (466)
http://www.selleckchem.com/products/dihydroactinidiolide.html

>  <CAS Number> (466)
17092-92-1

$$$$
S3968 Histamine.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (467)
3528

>  <Formula> (467)
C5H9N3

>  <MolWeight> (467)
111.14506

>  <Item Name> (467)
Histamine

>  <Catalog Number> (467)
S3968

>  <Synonyms> (467)
N/A

>  <Target> (467)
Histamine receptor

>  <Form> (467)
free base

>  <URL> (467)
http://www.selleckchem.com/products/histamine.html

>  <CAS Number> (467)
51-45-6

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (468)
3530

>  <Formula> (468)
C5H11NO2Se

>  <MolWeight> (468)
196.10634

>  <Item Name> (468)
L-SelenoMethionine

>  <Catalog Number> (468)
S3973

>  <Synonyms> (468)
N/A

>  <Target> (468)
ROS

>  <Form> (468)
free base

>  <URL> (468)
http://www.selleckchem.com/products/l-selenomethionine.html

>  <CAS Number> (468)
3211-76-5

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (469)
3531

>  <Formula> (469)
C19H17NaO6S

>  <MolWeight> (469)
396.38945

>  <Item Name> (469)
Tanshinone IIA sulfonate (sodium)

>  <Catalog Number> (469)
S3766

>  <Synonyms> (469)
N/A

>  <Target> (469)
CYP3A4

>  <Form> (469)
sodium salt

>  <URL> (469)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

>  <CAS Number> (469)
69659-80-9

$$$$
S3769 Palmatine.cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (470)
3532

>  <Formula> (470)
C21H22NO4+

>  <MolWeight> (470)
352.40368

>  <Item Name> (470)
Palmatine

>  <Catalog Number> (470)
S3769

>  <Synonyms> (470)
Berbericinine, Burasaine

>  <Target> (470)
AChE,BChE 

>  <Form> (470)
free base

>  <URL> (470)
http://www.selleckchem.com/products/palmatine.html

>  <CAS Number> (470)
3486-67-7

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/07161817152D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  7  1  6  0  0  0
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  6  9  1  1  0  0  0
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  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
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 14 15  1  0  0  0  0
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 16 23  1  1  0  0  0
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 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
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 69 70  1  0  0  0  0
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 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (471)
3534

>  <Formula> (471)
C54H83NaO23

>  <MolWeight> (471)
1123.21279

>  <Item Name> (471)
Sodium Aescinate

>  <Catalog Number> (471)
S3770

>  <Synonyms> (471)
Escin sodium salt

>  <Target> (471)
Others

>  <Form> (471)
sodium salt

>  <URL> (471)
http://www.selleckchem.com/products/sodium-aescinate.html

>  <CAS Number> (471)
20977-05-3

$$$$
S3771 Stachydrine.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (472)
3535

>  <Formula> (472)
C7H13NO2

>  <MolWeight> (472)
143.18362

>  <Item Name> (472)
Stachydrine

>  <Catalog Number> (472)
S3771

>  <Synonyms> (472)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (472)
Others

>  <Form> (472)
inner salt

>  <URL> (472)
http://www.selleckchem.com/products/stachydrine.html

>  <CAS Number> (472)
471-87-4

$$$$
S3773 Tyrosol.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (473)
3536

>  <Formula> (473)
C8H10O2

>  <MolWeight> (473)
138.1638

>  <Item Name> (473)
Tyrosol

>  <Catalog Number> (473)
S3773

>  <Synonyms> (473)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <URL> (473)
http://www.selleckchem.com/products/tyrosol.html

>  <CAS Number> (473)
501-94-0

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/07161817152D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
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  3  8  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (474)
3537

>  <Formula> (474)
C28H35KO10

>  <MolWeight> (474)
570.6698

>  <Item Name> (474)
Dehydroandrographolide Succinate Potasium Sa

>  <Catalog Number> (474)
S3774

>  <Synonyms> (474)
N/A

>  <Target> (474)
Immunology & Inflammation

>  <Form> (474)
potassium salt

>  <URL> (474)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

>  <CAS Number> (474)
76958-99-1

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (475)
3538

>  <Formula> (475)
C8H13ClN2

>  <MolWeight> (475)
172.65522

>  <Item Name> (475)
Ligustrazine hydrochloride

>  <Catalog Number> (475)
S3775

>  <Synonyms> (475)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (475)
Immunology & Inflammation

>  <Form> (475)
hydrochloride

>  <URL> (475)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

>  <CAS Number> (475)
76494-51-4

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/07161817152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (476)
3539

>  <Formula> (476)
C21H25ClN2O2

>  <MolWeight> (476)
372.8884

>  <Item Name> (476)
Tabersonine hydrochloride

>  <Catalog Number> (476)
S5101

>  <Synonyms> (476)
N/A

>  <Target> (476)
A¦Â(1-42) aggregation

>  <Form> (476)
hydrochloride

>  <URL> (476)
http://www.selleckchem.com/products/tabersonine-hydrochloride.html

>  <CAS Number> (476)
29479-00-3

$$$$
Lappaconitine.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (477)
3540

>  <Formula> (477)
C32H44N2O8

>  <MolWeight> (477)
584.70036

>  <Item Name> (477)
Lappaconitine

>  <Catalog Number> (477)
S2318

>  <Synonyms> (477)
N/A

>  <Target> (477)
Sodium channel 

>  <Form> (477)
free base

>  <URL> (477)
http://www.selleckchem.com/products/lappaconitine.html

>  <CAS Number> (477)
32854-75-4

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07161817152D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (478)
3541

>  <Formula> (478)
C8H8O4

>  <MolWeight> (478)
168.14672

>  <Item Name> (478)
Norcantharidin

>  <Catalog Number> (478)
S3759

>  <Synonyms> (478)
Endothall anhydride

>  <Target> (478)
c-Met,EGFR

>  <Form> (478)
free base

>  <URL> (478)
http://www.selleckchem.com/products/norcantharidin.html

>  <CAS Number> (478)
29745-04-8

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/07161817152D

 56 62  0  0  0  0  0  0  0  0999 V2000
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 26 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
 42 46  1  1  0  0  0
 44 47  1  0  0  0  0
 44 48  1  6  0  0  0
 45 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 49 52  1  6  0  0  0
 49 50  1  0  0  0  0
 50 53  1  1  0  0  0
 12 56  1  1  0  0  0
M  END
>  <Mol_ID> (479)
3542

>  <Formula> (479)
C41H66O12

>  <MolWeight> (479)
750.95554

>  <Item Name> (479)
¦Á-Hederin

>  <Catalog Number> (479)
S3914

>  <Synonyms> (479)
N/A

>  <Target> (479)
Others

>  <Form> (479)
free base

>  <URL> (479)
http://www.selleckchem.com/products/alpha-hederin.html

>  <CAS Number> (479)
27013-91-8

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07161817152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (480)
3543

>  <Formula> (480)
C19H24ClNO4

>  <MolWeight> (480)
365.85116

>  <Item Name> (480)
Sinomenine hydrochloride

>  <Catalog Number> (480)
S3758

>  <Synonyms> (480)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (480)
Immunology & Inflammation

>  <Form> (480)
hydrochloride

>  <URL> (480)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

>  <CAS Number> (480)
6080-33-7

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (481)
3544

>  <Formula> (481)
C7H14ClNO2

>  <MolWeight> (481)
179.64456

>  <Item Name> (481)
Stachydrine hydrochloride

>  <Catalog Number> (481)
S3760

>  <Synonyms> (481)
N/A

>  <Target> (481)
Others

>  <Form> (481)
chloride

>  <URL> (481)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

>  <CAS Number> (481)
4136-37-2

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (482)
3545

>  <Formula> (482)
C10H10O4

>  <MolWeight> (482)
194.184

>  <Item Name> (482)
Isoferulic Acid

>  <Catalog Number> (482)
S3764

>  <Synonyms> (482)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (482)
Others

>  <Form> (482)
free base

>  <URL> (482)
http://www.selleckchem.com/products/isoferulic-acid.html

>  <CAS Number> (482)
537-73-5

$$$$
S3788 Carvacrol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (483)
3546

>  <Formula> (483)
C10H14O

>  <MolWeight> (483)
150.21756

>  <Item Name> (483)
Carvacrol

>  <Catalog Number> (483)
S3788

>  <Synonyms> (483)
cymophenol

>  <Target> (483)
Others

>  <Form> (483)
free base

>  <URL> (483)
http://www.selleckchem.com/products/carvacrol.html

>  <CAS Number> (483)
499-75-2

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/07161817152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (484)
3547

>  <Formula> (484)
C16H20O9

>  <MolWeight> (484)
356.3246

>  <Item Name> (484)
Gentiopicroside

>  <Catalog Number> (484)
S3777

>  <Synonyms> (484)
Gentiopicrin

>  <Target> (484)
CYP2A6,CYP2E1

>  <Form> (484)
free base

>  <URL> (484)
http://www.selleckchem.com/products/gentiopicroside.html

>  <CAS Number> (484)
20831-76-9

$$$$
S3779 cis-Anethol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (485)
3548

>  <Formula> (485)
C10H12O

>  <MolWeight> (485)
148.20168

>  <Item Name> (485)
cis-Anethole

>  <Catalog Number> (485)
S3779

>  <Synonyms> (485)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (485)
Others

>  <Form> (485)
free base

>  <URL> (485)
http://www.selleckchem.com/products/cis-anethole.html

>  <CAS Number> (485)
104-46-1

$$$$
S3782 Neomangiferin.cdx
csChFnd80/07161817152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (486)
3549

>  <Formula> (486)
C25H28O16

>  <MolWeight> (486)
584.48022

>  <Item Name> (486)
Neomangiferin

>  <Catalog Number> (486)
S3782

>  <Synonyms> (486)
Mangiferin 7-glucoside

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <URL> (486)
http://www.selleckchem.com/products/neomangiferin.html

>  <CAS Number> (486)
64809-67-2

$$$$
S3783 Echinacoside.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (487)
3550

>  <Formula> (487)
C35H46O20

>  <MolWeight> (487)
786.72774

>  <Item Name> (487)
Echinacoside

>  <Catalog Number> (487)
S3783

>  <Synonyms> (487)
N/A

>  <Target> (487)
Others

>  <Form> (487)
free base

>  <URL> (487)
http://www.selleckchem.com/products/echinacoside.html

>  <CAS Number> (487)
82854-37-3

$$$$
S3784 Obacunone.cdx
csChFnd80/07161817152D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (488)
3551

>  <Formula> (488)
C26H30O7

>  <MolWeight> (488)
454.5122

>  <Item Name> (488)
Obacunone

>  <Catalog Number> (488)
S3784

>  <Synonyms> (488)
N/A

>  <Target> (488)
Nrf2,Aromatase

>  <Form> (488)
free base

>  <URL> (488)
http://www.selleckchem.com/products/obacunone.html

>  <CAS Number> (488)
751-03-1

$$$$
S3786 Glabridin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (489)
3552

>  <Formula> (489)
C20H20O4

>  <MolWeight> (489)
324.3704

>  <Item Name> (489)
Glabridin

>  <Catalog Number> (489)
S3786

>  <Synonyms> (489)
Q-100692, KB-289522, LS-176045

>  <Target> (489)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (489)
free base

>  <URL> (489)
http://www.selleckchem.com/products/glabridin.html

>  <CAS Number> (489)
59870-68-7

$$$$
S3787 Picroside I.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (490)
3553

>  <Formula> (490)
C24H28O11

>  <MolWeight> (490)
492.47252

>  <Item Name> (490)
Picroside I

>  <Catalog Number> (490)
S3787

>  <Synonyms> (490)
6'-Cinnamoylcatalpol

>  <Target> (490)
Antifection

>  <Form> (490)
free base

>  <URL> (490)
http://www.selleckchem.com/products/picroside-i.html

>  <CAS Number> (490)
27409-30-9

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (491)
3554

>  <Formula> (491)
C32H46O16

>  <MolWeight> (491)
686.69804

>  <Item Name> (491)
Secoisolariciresinol diglucoside

>  <Catalog Number> (491)
S3780

>  <Synonyms> (491)
N/A

>  <Target> (491)
Others

>  <Form> (491)
free base

>  <URL> (491)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

>  <CAS Number> (491)
148244-82-0

$$$$
S3911 Veratramine.cdx
csChFnd80/07161817152D

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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (492)
3555

>  <Formula> (492)
C27H39NO2

>  <MolWeight> (492)
409.60406

>  <Item Name> (492)
Veratramine

>  <Catalog Number> (492)
S3911

>  <Synonyms> (492)
NSC 17821, NSC 23880

>  <Target> (492)
Sodium Channel

>  <Form> (492)
free base

>  <URL> (492)
http://www.selleckchem.com/products/veratramine.html

>  <CAS Number> (492)
60-70-8

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/07161817152D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (493)
3556

>  <Formula> (493)
C18H21NO4

>  <MolWeight> (493)
315.36364

>  <Item Name> (493)
Cephalotaxine

>  <Catalog Number> (493)
S3912

>  <Synonyms> (493)
N/A

>  <Target> (493)
Others

>  <Form> (493)
free base

>  <URL> (493)
http://www.selleckchem.com/products/cephalotaxine.html

>  <CAS Number> (493)
24316-19-6

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/07161817152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (494)
3557

>  <Formula> (494)
C17H14O5

>  <MolWeight> (494)
298.29006

>  <Item Name> (494)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Catalog Number> (494)
S3918

>  <Synonyms> (494)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (494)
Others

>  <Form> (494)
free base

>  <URL> (494)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

>  <CAS Number> (494)
5128-44-9

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  4 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (495)
3558

>  <Formula> (495)
C15H12O4

>  <MolWeight> (495)
256.25338

>  <Item Name> (495)
Liquiritigenin

>  <Catalog Number> (495)
S3929

>  <Synonyms> (495)
4',7-Dihydroxyflavanone

>  <Target> (495)
ER¦Â,VEGF

>  <Form> (495)
free base

>  <URL> (495)
http://www.selleckchem.com/products/liquiritigenin.html

>  <CAS Number> (495)
578-86-9

$$$$
S3930 Liquiritin.cdx
csChFnd80/07161817152D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (496)
3559

>  <Formula> (496)
C21H22O9

>  <MolWeight> (496)
418.39398

>  <Item Name> (496)
Liquiritin

>  <Catalog Number> (496)
S3930

>  <Synonyms> (496)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <URL> (496)
http://www.selleckchem.com/products/liquiritin.html

>  <CAS Number> (496)
551-15-5

$$$$
S3932 Astilbin.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (497)
3560

>  <Formula> (497)
C21H22O11

>  <MolWeight> (497)
450.39278

>  <Item Name> (497)
Astilbin

>  <Catalog Number> (497)
S3932

>  <Synonyms> (497)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (497)
Immunology & Inflammation related

>  <Form> (497)
free base

>  <URL> (497)
http://www.selleckchem.com/products/astilbin.html

>  <CAS Number> (497)
29838-67-3

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/07161817152D

 61 67  0  0  0  0  0  0  0  0999 V2000
   16.6230    5.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0308    5.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8706    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806    4.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4572    6.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3291    7.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3643    4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7291    8.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8030    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9402    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2517    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8926    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572    4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862    9.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7778   10.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8828    8.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0692    8.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0339    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968    4.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015   11.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844    8.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8348    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0692   10.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    8.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4699   10.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    8.6946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2557    6.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8267   10.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   12.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   12.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   10.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3700    5.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    5.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 60  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 61  1  6  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  2  0  0  0  0
 23 31  1  1  0  0  0
 23 25  1  0  0  0  0
 25 32  2  0  0  0  0
 28 33  1  6  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  6  0  0  0
 43 45  1  0  0  0  0
 43 46  1  1  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  2  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  2  0  0  0  0
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 52 56  1  0  0  0  0
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 57 59  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (498)
3561

>  <Formula> (498)
C45H49NO13

>  <MolWeight> (498)
811.86946

>  <Item Name> (498)
10-deacetyl-paclitaxel

>  <Catalog Number> (498)
S3933

>  <Synonyms> (498)
10-DAT, Deacetyl Paclitaxel

>  <Target> (498)
Others

>  <Form> (498)
free base

>  <URL> (498)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

>  <CAS Number> (498)
78432-77-6

$$$$
S3752 isoleucine.cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (499)
3562

>  <Formula> (499)
C6H13NO2

>  <MolWeight> (499)
131.17292

>  <Item Name> (499)
isoleucine

>  <Catalog Number> (499)
S3752

>  <Synonyms> (499)
Ile

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <URL> (499)
http://www.selleckchem.com/products/isoleucine.html

>  <CAS Number> (499)
73-32-5

$$$$
S3753 L-Leucine.cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (500)
3563

>  <Formula> (500)
C6H13NO2

>  <MolWeight> (500)
131.17292

>  <Item Name> (500)
L-Leucine

>  <Catalog Number> (500)
S3753

>  <Synonyms> (500)
(S)-Leucine, Leu

>  <Target> (500)
Others

>  <Form> (500)
free base

>  <URL> (500)
http://www.selleckchem.com/products/l-leucine.html

>  <CAS Number> (500)
61-90-5

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (501)
3564

>  <Formula> (501)
C7H6O3

>  <MolWeight> (501)
138.12074

>  <Item Name> (501)
4-Hydroxybenzoic acid

>  <Catalog Number> (501)
S3754

>  <Synonyms> (501)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <URL> (501)
http://www.selleckchem.com/products/4-hydroxybenzoic-acid.html

>  <CAS Number> (501)
99-96-7

$$$$
S3755 Betaine.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (502)
3565

>  <Formula> (502)
C5H11NO2

>  <MolWeight> (502)
117.14634

>  <Item Name> (502)
Betaine

>  <Catalog Number> (502)
S3755

>  <Synonyms> (502)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (502)
Others

>  <Form> (502)
inner salt

>  <URL> (502)
http://www.selleckchem.com/products/betaine.html

>  <CAS Number> (502)
107-43-7

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (503)
3566

>  <Formula> (503)
C10H12N4O4

>  <MolWeight> (503)
252.22668

>  <Item Name> (503)
2'-Deoxyinosine

>  <Catalog Number> (503)
S3757

>  <Synonyms> (503)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <URL> (503)
http://www.selleckchem.com/products/2-deoxyinosine.html

>  <CAS Number> (503)
890-38-0

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (504)
3567

>  <Formula> (504)
C10H16O

>  <MolWeight> (504)
152.23344

>  <Item Name> (504)
Perillyl alcohol

>  <Catalog Number> (504)
S3853

>  <Synonyms> (504)
Perilla alcohol, Isocarveol

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <URL> (504)
http://www.selleckchem.com/products/perillyl-alcohol.html

>  <CAS Number> (504)
536-59-4

$$$$
S3860 Allicin.cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (505)
3568

>  <Formula> (505)
C6H10OS2

>  <MolWeight> (505)
162.273

>  <Item Name> (505)
Allicin

>  <Catalog Number> (505)
S3860

>  <Synonyms> (505)
diallyl thiosulfinate

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <URL> (505)
http://www.selleckchem.com/products/allicin.html

>  <CAS Number> (505)
539-86-6

$$$$
S3871 Muscone.cdx
csChFnd80/07161817152D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (506)
3569

>  <Formula> (506)
C16H30O

>  <MolWeight> (506)
238.4088

>  <Item Name> (506)
Muscone

>  <Catalog Number> (506)
S3871

>  <Synonyms> (506)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (506)
Immunology & Inflammation

>  <Form> (506)
free base

>  <URL> (506)
http://www.selleckchem.com/products/muscone.html

>  <CAS Number> (506)
541-91-3

$$$$
S3762 methylnonylketone.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (507)
3570

>  <Formula> (507)
C11H22O

>  <MolWeight> (507)
170.29178

>  <Item Name> (507)
Methylnonylketone

>  <Catalog Number> (507)
S3762

>  <Synonyms> (507)
2-Undecanone, IBI-246

>  <Target> (507)
Others

>  <Form> (507)
free base

>  <URL> (507)
http://www.selleckchem.com/products/methylnonylketone.html

>  <CAS Number> (507)
112-12-9

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/07161817152D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (508)
3571

>  <Formula> (508)
C30H26O13

>  <MolWeight> (508)
594.51964

>  <Item Name> (508)
Proanthocyanidins

>  <Catalog Number> (508)
S5105

>  <Synonyms> (508)
condensed tannins

>  <Target> (508)
others

>  <Form> (508)
free base

>  <URL> (508)
http://www.selleckchem.com/products/proanthocyanidins.html

>  <CAS Number> (508)
20347-71-1

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07161817152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (509)
3573

>  <Formula> (509)
C30H48O4

>  <MolWeight> (509)
472.69972

>  <Item Name> (509)
Echinocystic acid

>  <Catalog Number> (509)
S3837

>  <Synonyms> (509)
N/A

>  <Target> (509)
Immunology & Inflammation

>  <Form> (509)
free base

>  <URL> (509)
http://www.selleckchem.com/products/echinocystic-acid.html

>  <CAS Number> (509)
510-30-5

$$$$
S3844 Rosavin.cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4805    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  1  0  0  0
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M  END
>  <Mol_ID> (510)
3574

>  <Formula> (510)
C20H28O10

>  <MolWeight> (510)
428.43032

>  <Item Name> (510)
Rosavin

>  <Catalog Number> (510)
S3844

>  <Synonyms> (510)
N/A

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <URL> (510)
http://www.selleckchem.com/products/rosavin.html

>  <CAS Number> (510)
84954-92-7

$$$$
S3846 Eupatilin.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (511)
3575

>  <Formula> (511)
C18H16O7

>  <MolWeight> (511)
344.31544

>  <Item Name> (511)
Eupatilin

>  <Catalog Number> (511)
S3846

>  <Synonyms> (511)
NSC 122413

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <URL> (511)
http://www.selleckchem.com/products/eupatilin.html

>  <CAS Number> (511)
22368-21-4

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (512)
3576

>  <Formula> (512)
C10H12O4

>  <MolWeight> (512)
196.19988

>  <Item Name> (512)
Hydroxytyrosol Acetate

>  <Catalog Number> (512)
S3848

>  <Synonyms> (512)
HTy-Ac

>  <Target> (512)
Others

>  <Form> (512)
free base

>  <URL> (512)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

>  <CAS Number> (512)
69039-02-7

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/07161817152D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (513)
3577

>  <Formula> (513)
C19H22O6

>  <MolWeight> (513)
346.37438

>  <Item Name> (513)
Gibberellic acid

>  <Catalog Number> (513)
S4766

>  <Synonyms> (513)
Gibberellin, Gibberellin A3, GA3

>  <Target> (513)
Others

>  <Form> (513)
free base

>  <URL> (513)
http://www.selleckchem.com/products/gibberellic-acid.html

>  <CAS Number> (513)
77-06-5

$$$$
S3948 Spermine.cdx
csChFnd80/07161817152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (514)
3578

>  <Formula> (514)
C10H26N4

>  <MolWeight> (514)
202.34024

>  <Item Name> (514)
Spermine

>  <Catalog Number> (514)
S3948

>  <Synonyms> (514)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (514)
Others

>  <Form> (514)
free base

>  <URL> (514)
http://www.selleckchem.com/products/spermine.html

>  <CAS Number> (514)
71-44-3

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (515)
3579

>  <Formula> (515)
C9H10O4

>  <MolWeight> (515)
182.1733

>  <Item Name> (515)
Hydroumbellic acid

>  <Catalog Number> (515)
S3947

>  <Synonyms> (515)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (515)
Others

>  <Form> (515)
free base

>  <URL> (515)
http://www.selleckchem.com/products/hydroumbellic-acid.html

>  <CAS Number> (515)
5631-68-5

$$$$
S3946 Mesterolone.cdx
csChFnd80/07161817152D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1036    2.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8893    3.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    3.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1036    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8893    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    4.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7549    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    1.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4565    3.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6709    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    5.6423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7549    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    7.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    4.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    2.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  6  0  0  0
 14 20  1  1  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (516)
3580

>  <Formula> (516)
C20H32O2

>  <MolWeight> (516)
304.46688

>  <Item Name> (516)
Mesterolone

>  <Catalog Number> (516)
S3946

>  <Synonyms> (516)
Androviron, Mesteranum, Proviron

>  <Target> (516)
Androgen receptor

>  <Form> (516)
free base

>  <URL> (516)
http://www.selleckchem.com/products/mesterolone.html

>  <CAS Number> (516)
1424-00-6

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/07161817152D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (517)
3581

>  <Formula> (517)
C3H6N2O2

>  <MolWeight> (517)
102.09194

>  <Item Name> (517)
L-Cycloserine

>  <Catalog Number> (517)
S3945

>  <Synonyms> (517)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (517)
3-ketodihydrosphingosine synthetase

>  <Form> (517)
free base

>  <URL> (517)
http://www.selleckchem.com/products/l-cycloserine.html

>  <CAS Number> (517)
339-72-0

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07161817152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (518)
3582

>  <Formula> (518)
C12H20O2

>  <MolWeight> (518)
196.286

>  <Item Name> (518)
Bornyl acetate

>  <Catalog Number> (518)
S3893

>  <Synonyms> (518)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (518)
Immunology & Inflammation

>  <Form> (518)
free base

>  <URL> (518)
http://www.selleckchem.com/products/bornyl-acetate.html

>  <CAS Number> (518)
76-49-3

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/07161817152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (519)
3583

>  <Formula> (519)
C5H10N2O3

>  <MolWeight> (519)
146.1445

>  <Item Name> (519)
DL-Glutamine

>  <Catalog Number> (519)
S3963

>  <Synonyms> (519)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (519)
Others

>  <Form> (519)
free base

>  <URL> (519)
http://www.selleckchem.com/products/dl-glutamine.html

>  <CAS Number> (519)
6899-04-3

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/07161817152D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (520)
3584

>  <Formula> (520)
C22H38O4Zn

>  <MolWeight> (520)
431.92472

>  <Item Name> (520)
Zinc Undecylenate

>  <Catalog Number> (520)
S3979

>  <Synonyms> (520)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (520)
Antifection

>  <Form> (520)
zinc salt

>  <URL> (520)
http://www.selleckchem.com/products/zinc-undecylenate.html

>  <CAS Number> (520)
557-08-4

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07161817152D

 72 78  0  0  0  0  0  0  0  0999 V2000
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    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 63  1  1  0  0  0
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 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
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M  END
>  <Mol_ID> (521)
3585

>  <Formula> (521)
C48H82O18

>  <MolWeight> (521)
947.15388

>  <Item Name> (521)
Ginsenoside Re

>  <Catalog Number> (521)
S3811

>  <Synonyms> (521)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (521)
Others

>  <Form> (521)
free base

>  <URL> (521)
http://www.selleckchem.com/products/ginsenoside-re.html

>  <CAS Number> (521)
52286-59-6

$$$$
S3812 Monocrotaline.cdx
csChFnd80/07161817152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (522)
3586

>  <Formula> (522)
C16H23NO6

>  <MolWeight> (522)
325.35692

>  <Item Name> (522)
Monocrotaline

>  <Catalog Number> (522)
S3812

>  <Synonyms> (522)
Crotaline

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <URL> (522)
http://www.selleckchem.com/products/monocrotaline.html

>  <CAS Number> (522)
315-22-0

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (523)
3587

>  <Formula> (523)
C6H6O3

>  <MolWeight> (523)
126.11004

>  <Item Name> (523)
Pyrogallol

>  <Catalog Number> (523)
S3885

>  <Synonyms> (523)
1,2,3-trihydroxybenzene

>  <Target> (523)
ROS

>  <Form> (523)
free base

>  <URL> (523)
http://www.selleckchem.com/products/pyrogallol.html

>  <CAS Number> (523)
87-66-1

$$$$
S3886 Quinic acid.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
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  8 11  1  1  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (524)
3588

>  <Formula> (524)
C7H12O6

>  <MolWeight> (524)
192.16658

>  <Item Name> (524)
Quinic acid

>  <Catalog Number> (524)
S3886

>  <Synonyms> (524)
Chinic acid, Kinic acid

>  <Target> (524)
Others

>  <Form> (524)
free base

>  <URL> (524)
http://www.selleckchem.com/products/quinic-acid.html

>  <CAS Number> (524)
77-95-2

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (525)
3589

>  <Formula> (525)
C6H14O6

>  <MolWeight> (525)
182.17176

>  <Item Name> (525)
L-Rhamnose monohydrate

>  <Catalog Number> (525)
S3887

>  <Synonyms> (525)
6-deoxy-L-mannose monohydrate

>  <Target> (525)
Others

>  <Form> (525)
hydrate

>  <URL> (525)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

>  <CAS Number> (525)
6155-35-7

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (526)
3590

>  <Formula> (526)
C17H18O3

>  <MolWeight> (526)
270.32302

>  <Item Name> (526)
3,4',5-Trimethoxy-trans-stilbene

>  <Catalog Number> (526)
S3888

>  <Synonyms> (526)
MR-3

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <URL> (526)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

>  <CAS Number> (526)
22255-22-7

$$$$
S3889 Arteether.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (527)
3591

>  <Formula> (527)
C17H28O5

>  <MolWeight> (527)
312.40122

>  <Item Name> (527)
Arteether

>  <Catalog Number> (527)
S3889

>  <Synonyms> (527)
N/A

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <URL> (527)
http://www.selleckchem.com/products/arteether.html

>  <CAS Number> (527)
75887-54-6

$$$$
S3890 Leonurine.cdx
csChFnd80/07161817152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (528)
3592

>  <Formula> (528)
C14H21N3O5

>  <MolWeight> (528)
311.33364

>  <Item Name> (528)
Leonurine

>  <Catalog Number> (528)
S3890

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
free base

>  <URL> (528)
http://www.selleckchem.com/products/leonurine.html

>  <CAS Number> (528)
24697-74-3

$$$$
S3891 Vincamine.cdx
csChFnd80/07161817152D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (529)
3593

>  <Formula> (529)
C21H26N2O3

>  <MolWeight> (529)
354.44274

>  <Item Name> (529)
Vincamine

>  <Catalog Number> (529)
S3891

>  <Synonyms> (529)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <URL> (529)
http://www.selleckchem.com/products/vincamine.html

>  <CAS Number> (529)
1617-90-9

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07161817152D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (530)
3594

>  <Formula> (530)
C11H6O3

>  <MolWeight> (530)
186.16354

>  <Item Name> (530)
Isopsoralen

>  <Catalog Number> (530)
S3892

>  <Synonyms> (530)
angelicin

>  <Target> (530)
Immunology & Inflammation related

>  <Form> (530)
free base

>  <URL> (530)
http://www.selleckchem.com/products/isopsoralen.html

>  <CAS Number> (530)
523-50-2

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (531)
3596

>  <Formula> (531)
C10H10O3

>  <MolWeight> (531)
178.1846

>  <Item Name> (531)
Methyl 4-hydroxycinnamate

>  <Catalog Number> (531)
S3873

>  <Synonyms> (531)
OMpCA

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <URL> (531)
http://www.selleckchem.com/products/methyl-4-hydroxycinnamate.html

>  <CAS Number> (531)
19367-38-5

$$$$
S3874 Curcumenol.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  8  3  1  6  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (532)
3597

>  <Formula> (532)
C15H22O2

>  <MolWeight> (532)
234.33398

>  <Item Name> (532)
Curcumenol

>  <Catalog Number> (532)
S3874

>  <Synonyms> (532)
N/A

>  <Target> (532)
NF-¦ÊB

>  <Form> (532)
free base

>  <URL> (532)
http://www.selleckchem.com/products/curcumenol.html

>  <CAS Number> (532)
19431-84-6

$$$$
S3875 Alpinetin.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (533)
3598

>  <Formula> (533)
C16H14O4

>  <MolWeight> (533)
270.27996

>  <Item Name> (533)
Alpinetin

>  <Catalog Number> (533)
S3875

>  <Synonyms> (533)
N/A

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <URL> (533)
http://www.selleckchem.com/products/alpinetin.html

>  <CAS Number> (533)
36052-37-6

$$$$
S3877 Lysionotin.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (534)
3599

>  <Formula> (534)
C18H16O7

>  <MolWeight> (534)
344.31544

>  <Item Name> (534)
Lysionotin

>  <Catalog Number> (534)
S3877

>  <Synonyms> (534)
N/A

>  <Target> (534)
Immunology & Inflammation related

>  <Form> (534)
free base

>  <URL> (534)
http://www.selleckchem.com/products/lysionotin.html

>  <CAS Number> (534)
152743-19-6

$$$$
S3878 Bavachinin.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 15 19  2  0  0  0  0
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 18 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (535)
3600

>  <Formula> (535)
C21H22O4

>  <MolWeight> (535)
338.39698

>  <Item Name> (535)
Bavachinin

>  <Catalog Number> (535)
S3878

>  <Synonyms> (535)
7-O-Methylbavachin

>  <Target> (535)
PPAR

>  <Form> (535)
free base

>  <URL> (535)
http://www.selleckchem.com/products/bavachinin.html

>  <CAS Number> (535)
19879-30-2

$$$$
S3881 Scopoletin.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (536)
3601

>  <Formula> (536)
C10H8O4

>  <MolWeight> (536)
192.16812

>  <Item Name> (536)
Scopoletin

>  <Catalog Number> (536)
S3881

>  <Synonyms> (536)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (536)
Immunology & Inflammation related

>  <Form> (536)
free base

>  <URL> (536)
http://www.selleckchem.com/products/scopoletin.html

>  <CAS Number> (536)
92-61-5

$$$$
S3883 Protopine.cdx
csChFnd80/07161817152D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (537)
3602

>  <Formula> (537)
C20H19NO5

>  <MolWeight> (537)
353.36856

>  <Item Name> (537)
Protopine

>  <Catalog Number> (537)
S3883

>  <Synonyms> (537)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (537)
Calcium channel/Histamine Receptor

>  <Form> (537)
free base

>  <URL> (537)
http://www.selleckchem.com/products/protopine.html

>  <CAS Number> (537)
130-86-9

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (538)
3603

>  <Formula> (538)
C20H20NO4+

>  <MolWeight> (538)
338.3771

>  <Item Name> (538)
Jatrorrhizine

>  <Catalog Number> (538)
S3884

>  <Synonyms> (538)
neprotin, Yatrorizine

>  <Target> (538)
AChE

>  <Form> (538)
free base

>  <URL> (538)
http://www.selleckchem.com/products/jatrorrhizine.html

>  <CAS Number> (538)
3621-38-3

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07161817152D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (539)
3604

>  <Formula> (539)
C16H18ClNO4

>  <MolWeight> (539)
323.77142

>  <Item Name> (539)
Lycorine hydrochloride

>  <Catalog Number> (539)
S3800

>  <Synonyms> (539)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (539)
HCV proteases

>  <Form> (539)
hydrochloride

>  <URL> (539)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

>  <CAS Number> (539)
2188-68-3

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/07161817152D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (540)
3605

>  <Formula> (540)
C14H27NaO5S

>  <MolWeight> (540)
330.41595

>  <Item Name> (540)
Sodium Houttuyfonate

>  <Catalog Number> (540)
S3801

>  <Synonyms> (540)
N/A

>  <Target> (540)
Antifection

>  <Form> (540)
sodium salt

>  <URL> (540)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

>  <CAS Number> (540)
1847-58-1

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (541)
3606

>  <Formula> (541)
C7H8ClNO2

>  <MolWeight> (541)
173.59692

>  <Item Name> (541)
Trigonelline Hydrochloride

>  <Catalog Number> (541)
S3802

>  <Synonyms> (541)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (541)
Others

>  <Form> (541)
chloride

>  <URL> (541)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

>  <CAS Number> (541)
6138-41-6

$$$$
S3803 Angelic acid.cdx
csChFnd80/07161817152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (542)
3607

>  <Formula> (542)
C5H8O2

>  <MolWeight> (542)
100.11582

>  <Catalog Number> (542)
S3803

>  <Synonyms> (542)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <URL> (542)
http://www.selleckchem.com/products/angelic-acid.html

>  <CAS Number> (542)
565-63-9

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07161817152D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (543)
3608

>  <Formula> (543)
C24H26O6

>  <MolWeight> (543)
410.45964

>  <Item Name> (543)
Alpha-Mangostin

>  <Catalog Number> (543)
S3804

>  <Synonyms> (543)
N/A

>  <Target> (543)
Others

>  <Form> (543)
free base

>  <URL> (543)
http://www.selleckchem.com/products/alpha-mangostin.html

>  <CAS Number> (543)
6147-11-1

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (544)
3609

>  <Formula> (544)
C20H28O4

>  <MolWeight> (544)
332.43392

>  <Item Name> (544)
Dehydroandrographolide

>  <Catalog Number> (544)
S3807

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <URL> (544)
http://www.selleckchem.com/products/dehydroandrographolide.html

>  <CAS Number> (544)
134418-28-3

$$$$
S3808 Mangiferin.cdx
csChFnd80/07161817152D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (545)
3610

>  <Formula> (545)
C19H18O11

>  <MolWeight> (545)
422.33962

>  <Item Name> (545)
Mangiferin

>  <Catalog Number> (545)
S3808

>  <Synonyms> (545)
Alpizarin, Chinomin, Hedysarid

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <URL> (545)
http://www.selleckchem.com/products/mangiferin.html

>  <CAS Number> (545)
4773-96-0

$$$$
S3809 Imperatorin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (546)
3611

>  <Formula> (546)
C16H14O4

>  <MolWeight> (546)
270.27996

>  <Item Name> (546)
Imperatorin

>  <Catalog Number> (546)
S3809

>  <Synonyms> (546)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (546)
Calcium channel

>  <Form> (546)
free base

>  <URL> (546)
http://www.selleckchem.com/products/imperatorin.html

>  <CAS Number> (546)
482-44-0

$$$$
S3810 Scutellarin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (547)
3612

>  <Formula> (547)
C21H18O12

>  <MolWeight> (547)
462.36042

>  <Item Name> (547)
Scutellarin

>  <Catalog Number> (547)
S3810

>  <Synonyms> (547)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <URL> (547)
http://www.selleckchem.com/products/scutellarin.html

>  <CAS Number> (547)
27740-01-8

$$$$
S3847 Panaxatriol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (548)
3614

>  <Formula> (548)
C30H52O4

>  <MolWeight> (548)
476.73148

>  <Item Name> (548)
Panaxatriol

>  <Catalog Number> (548)
S3847

>  <Synonyms> (548)
N/A

>  <Target> (548)
Others

>  <Form> (548)
free base

>  <URL> (548)
http://www.selleckchem.com/products/panaxatriol.html

>  <CAS Number> (548)
32791-84-7

$$$$
S3915 Gracillin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (549)
3615

>  <Formula> (549)
C45H72O17

>  <MolWeight> (549)
885.04298

>  <Item Name> (549)
Gracillin

>  <Catalog Number> (549)
S3915

>  <Synonyms> (549)
N/A

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <URL> (549)
http://www.selleckchem.com/products/gracillin.html

>  <CAS Number> (549)
19083-00-2

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (550)
3616

>  <Formula> (550)
C65H106O32

>  <MolWeight> (550)
1399.51794

>  <Item Name> (550)
Macranthoidin B

>  <Catalog Number> (550)
S3916

>  <Synonyms> (550)
 Macranthoiside I

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <URL> (550)
http://www.selleckchem.com/products/macranthoidin-b.html

>  <CAS Number> (550)
136849-88-2

$$$$
S3919 Hederacoside C.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (551)
3617

>  <Formula> (551)
C59H96O26

>  <MolWeight> (551)
1221.37794

>  <Item Name> (551)
Hederacoside C

>  <Catalog Number> (551)
S3919

>  <Synonyms> (551)
Kalopanaxsaponin B

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <URL> (551)
http://www.selleckchem.com/products/hederacoside-c.html

>  <CAS Number> (551)
14216-03-6

$$$$
S3813 Bakuchiol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (552)
3618

>  <Formula> (552)
C18H24O

>  <MolWeight> (552)
256.38256

>  <Item Name> (552)
Bakuchiol

>  <Catalog Number> (552)
S3813

>  <Synonyms> (552)
(S)-(+)-Bakuchiol

>  <Target> (552)
Immunology & Inflammation related

>  <Form> (552)
free base

>  <URL> (552)
http://www.selleckchem.com/products/bakuchiol.html

>  <CAS Number> (552)
10309-37-2

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (553)
3619

>  <Formula> (553)
C41H68O14

>  <MolWeight> (553)
784.97022

>  <Item Name> (553)
Astragaloside IV

>  <Catalog Number> (553)
S3901

>  <Synonyms> (553)
AST-IV, AS-IV

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <URL> (553)
http://www.selleckchem.com/products/sastragaloside-iv.html

>  <CAS Number> (553)
84687-43-4

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/07161817152D

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  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (554)
3621

>  <Formula> (554)
C15H26O

>  <MolWeight> (554)
222.36634

>  <Item Name> (554)
Patchouli alcohol

>  <Catalog Number> (554)
S3778

>  <Synonyms> (554)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (554)
Immunology & Inflammation related

>  <Form> (554)
free base

>  <URL> (554)
http://www.selleckchem.com/products/patchouli-alcohol.html

>  <CAS Number> (554)
5986-55-0

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/07161817152D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (555)
3622

>  <Formula> (555)
C20H24O11

>  <MolWeight> (555)
440.39796

>  <Item Name> (555)
Ginkgolide C

>  <Catalog Number> (555)
S3781

>  <Synonyms> (555)
BN-52022

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <URL> (555)
http://www.selleckchem.com/products/ginkgolide-c.html

>  <CAS Number> (555)
15291-76-6

$$$$
S3789 Tiglic acid.cdx
csChFnd80/07161817152D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (556)
3626

>  <Formula> (556)
C5H8O2

>  <MolWeight> (556)
100.11582

>  <Item Name> (556)
Tiglic acid

>  <Catalog Number> (556)
S3789

>  <Synonyms> (556)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (556)
Others

>  <Form> (556)
free base

>  <URL> (556)
http://www.selleckchem.com/products/tiglic-acid.html

>  <CAS Number> (556)
80-59-1

$$$$
S3790 Methyl gallate.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (557)
3627

>  <Formula> (557)
C8H8O5

>  <MolWeight> (557)
184.14612

>  <Item Name> (557)
Methyl gallate

>  <Catalog Number> (557)
S3790

>  <Synonyms> (557)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (557)
Immunology & Inflammation related

>  <Form> (557)
free base

>  <URL> (557)
http://www.selleckchem.com/products/methyl-gallate.html

>  <CAS Number> (557)
99-24-1

$$$$
S3791 Succinic acid.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (558)
3628

>  <Formula> (558)
C4H6O4

>  <MolWeight> (558)
118.08804

>  <Item Name> (558)
Succinic acid

>  <Catalog Number> (558)
S3791

>  <Synonyms> (558)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <URL> (558)
http://www.selleckchem.com/products/succinic-acid.html

>  <CAS Number> (558)
110-15-6

$$$$
S3793 Phytic acid.cdx
csChFnd80/07161817152D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.1578    6.0510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    7.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3813    3.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3726    6.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    3.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0813    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    6.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726    7.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.4524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    8.4623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    3.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    7.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    7.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    5.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
>  <Mol_ID> (559)
3629

>  <Formula> (559)
C6H18O24P6

>  <MolWeight> (559)
660.035286

>  <Item Name> (559)
Phytic acid

>  <Catalog Number> (559)
S3793

>  <Synonyms> (559)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (559)
Others

>  <Form> (559)
free base

>  <URL> (559)
http://www.selleckchem.com/products/phytic-acid.html

>  <CAS Number> (559)
83-86-3

$$$$
S3794 Palmitic acid.cdx
csChFnd80/07161817152D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (560)
3630

>  <Formula> (560)
C16H32O2

>  <MolWeight> (560)
256.42408

>  <Item Name> (560)
Palmitic acid

>  <Catalog Number> (560)
S3794

>  <Synonyms> (560)
hexadecanoic acid, Cetylic acid

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <URL> (560)
http://www.selleckchem.com/products/palmitic-acid.html

>  <CAS Number> (560)
57-10-3

$$$$
S3795 Phloretic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (561)
3631

>  <Formula> (561)
C9H10O3

>  <MolWeight> (561)
166.1739

>  <Item Name> (561)
Phloretic acid

>  <Catalog Number> (561)
S3795

>  <Synonyms> (561)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (561)
Others

>  <Form> (561)
free base

>  <URL> (561)
http://www.selleckchem.com/products/phloretic-acid.html

>  <CAS Number> (561)
501-97-3

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/07161817152D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3641    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5643    5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    4.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3947    3.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6717    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   12.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (562)
3632

>  <Formula> (562)
C44H70O23

>  <MolWeight> (562)
967.0128

>  <Item Name> (562)
Rebaudioside A

>  <Catalog Number> (562)
S3796

>  <Synonyms> (562)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (562)
Others

>  <Form> (562)
free base

>  <URL> (562)
http://www.selleckchem.com/products/rebaudioside-a.html

>  <CAS Number> (562)
58543-16-1

$$$$
S3797 Helicide.cdx
csChFnd80/07161817152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (563)
3633

>  <Formula> (563)
C13H16O7

>  <MolWeight> (563)
284.26194

>  <Item Name> (563)
Helicide

>  <Catalog Number> (563)
S3797

>  <Synonyms> (563)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (563)
Others

>  <Form> (563)
free base

>  <URL> (563)
http://www.selleckchem.com/products/helicide.html

>  <CAS Number> (563)
80154-34-3

$$$$
S3798 L-Citrulline.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (564)
3634

>  <Formula> (564)
C6H13N3O3

>  <MolWeight> (564)
175.18572

>  <Item Name> (564)
L-Citrulline

>  <Catalog Number> (564)
S3798

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
free base

>  <URL> (564)
http://www.selleckchem.com/products/l-citrulline.html

>  <CAS Number> (564)
372-75-8

$$$$
S3799 Gentisic acid.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (565)
3635

>  <Formula> (565)
C7H6O4

>  <MolWeight> (565)
154.12014

>  <Item Name> (565)
Gentisic acid

>  <Catalog Number> (565)
S3799

>  <Synonyms> (565)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (565)
Immunology & Inflammation related

>  <Form> (565)
free base

>  <URL> (565)
http://www.selleckchem.com/products/gentisic-acid.html

>  <CAS Number> (565)
490-79-9

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/07161817152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (566)
3637

>  <Formula> (566)
C10H14O3

>  <MolWeight> (566)
182.21636

>  <Item Name> (566)
Angelic anhydride

>  <Catalog Number> (566)
S3806

>  <Synonyms> (566)
2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (566)
Others

>  <Form> (566)
free base

>  <URL> (566)
http://www.selleckchem.com/products/angelic-anhydride.html

>  <CAS Number> (566)
94487-74-8

$$$$
S3920 7¦Â-Hydroxylathyrol.cdx
csChFnd80/07161817152D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5544    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4000    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 14  5  1  0  0  0  0
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  2 17  1  6  0  0  0
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 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  6  0  0  0
M  END
>  <Mol_ID> (567)
3638

>  <Formula> (567)
C20H30O5

>  <MolWeight> (567)
350.4492

>  <Item Name> (567)
7¦Â-Hydroxylathyrol

>  <Catalog Number> (567)
S3920

>  <Synonyms> (567)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <URL> (567)
http://www.selleckchem.com/products/7-beta-hydroxylathyrol.html

>  <CAS Number> (567)
34208-98-5

$$$$
S3921 Lathyrol.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
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 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
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  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
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 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (568)
3639

>  <Formula> (568)
C20H30O4

>  <MolWeight> (568)
334.4498

>  <Item Name> (568)
Lathyrol

>  <Catalog Number> (568)
S3921

>  <Synonyms> (568)
N/A

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <URL> (568)
http://www.selleckchem.com/products/lathyrol.html

>  <CAS Number> (568)
34420-19-4

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07161817152D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (569)
3640

>  <Formula> (569)
C48H82O18

>  <MolWeight> (569)
947.15388

>  <Item Name> (569)
Ginsenoside Rd

>  <Catalog Number> (569)
S3931

>  <Synonyms> (569)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (569)
Others

>  <Form> (569)
free base

>  <URL> (569)
http://www.selleckchem.com/products/ginsenoside-rd.html

>  <CAS Number> (569)
52705-93-8

$$$$
S3765 Picroside II.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (570)
3641

>  <Formula> (570)
C23H28O13

>  <MolWeight> (570)
512.46062

>  <Item Name> (570)
Picroside II

>  <Catalog Number> (570)
S3765

>  <Synonyms> (570)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (570)
Immunology & Inflammation related

>  <Form> (570)
free base

>  <URL> (570)
http://www.selleckchem.com/products/picroside-ii.html

>  <CAS Number> (570)
39012-20-9

$$$$
S3767 10,11-Dimethoxystrychnine.cdx
csChFnd80/07161817152D

 32 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (571)
3642

>  <Formula> (571)
C23H26N2O4

>  <MolWeight> (571)
394.46354

>  <Item Name> (571)
10,11-Dimethoxystrychnine

>  <Catalog Number> (571)
S3767

>  <Synonyms> (571)
Brucine anhydrous, Brucine

>  <Target> (571)
Others

>  <Form> (571)
free base

>  <URL> (571)
http://www.selleckchem.com/products/10-11-dimethoxystrychnine.html

>  <CAS Number> (571)
357-57-3

$$$$
S3681.cdx
csChFnd80/07161817152D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (572)
3643

>  <Formula> (572)
C31H52O3

>  <MolWeight> (572)
472.74278

>  <Item Name> (572)
Vitamin E Acetate

>  <Catalog Number> (572)
S3681

>  <Synonyms> (572)
Tocopherol acetate

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <URL> (572)
http://www.selleckchem.com/products/vitamin-e-acetate.html

>  <CAS Number> (572)
58-95-7

$$$$
S4754 Betulin.cdx
csChFnd80/07161817152D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (573)
3644

>  <Formula> (573)
C30H50O2

>  <MolWeight> (573)
442.7168

>  <Item Name> (573)
Betulin

>  <Catalog Number> (573)
S4754

>  <Synonyms> (573)
betulinol, betuline, betulinic alcohol

>  <Target> (573)
Others

>  <Form> (573)
free base

>  <URL> (573)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (573)
473-98-3

$$$$
S4810 Glycylglycine.cdx
csChFnd80/07161817152D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (574)
3646

>  <Formula> (574)
C4H8N2O3

>  <MolWeight> (574)
132.11792

>  <Item Name> (574)
Glycylglycine

>  <Catalog Number> (574)
S4810

>  <Synonyms> (574)
Diglycine, Diglycocoll, Glycine dipeptide, N-Glycylglycine

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <URL> (574)
http://www.selleckchem.com/products/glycylglycine.html

>  <CAS Number> (574)
556-50-3

$$$$
S4811 VitaMin U.cdx
csChFnd80/07161817152D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (575)
3647

>  <Formula> (575)
C6H14ClNO2S

>  <MolWeight> (575)
199.69886

>  <Item Name> (575)
VitaMin U

>  <Catalog Number> (575)
S4811

>  <Synonyms> (575)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (575)
Others

>  <Form> (575)
chloride

>  <URL> (575)
http://www.selleckchem.com/products/vitamin-u.html

>  <CAS Number> (575)
3493-12-7

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/07161817152D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.2604    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2604    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911    5.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2899    8.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8422    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    7.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189    5.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2660    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    8.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0999    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9033    3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9115    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 17 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (576)
3648

>  <Formula> (576)
C17H20N4NaO9P

>  <MolWeight> (576)
478.325631

>  <Item Name> (576)
Flavin mononucleotide

>  <Catalog Number> (576)
S5107

>  <Synonyms> (576)
riboflavin-5'-phosphate, FMN

>  <Target> (576)
Others

>  <Form> (576)
sodium salt

>  <URL> (576)
http://www.selleckchem.com/products/flavin-mononucleotide.html

>  <CAS Number> (576)
130-40-5

$$$$
S5108 Tylosin.cdx
csChFnd80/07161817152D

 64 67  0  0  0  0  0  0  0  0999 V2000
   16.1347    8.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3658    6.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5464    7.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4237    8.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372   11.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319   11.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9551    6.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003    9.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5271    9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301    2.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   11.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3108    4.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    9.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6847    7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0163    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4204    3.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0769    5.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4580    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414    1.3838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8899    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4783    5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    9.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2371    1.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4796    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003   11.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7062   13.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010   11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   11.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8551    8.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   13.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   15.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3597    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301    9.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576   13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   11.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  1  0  0  0
 10  1  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (577)
3649

>  <Formula> (577)
C46H77NO17

>  <MolWeight> (577)
916.10008

>  <Item Name> (577)
Tylosin

>  <Catalog Number> (577)
S5108

>  <Synonyms> (577)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (577)
Antifection

>  <Form> (577)
free base

>  <URL> (577)
http://www.selleckchem.com/products/tylosin.html

>  <CAS Number> (577)
1401-69-0

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/07161817152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (578)
3650

>  <Formula> (578)
C22H18O10

>  <MolWeight> (578)
442.37232

>  <Item Name> (578)
(-)-Epicatechin gallate

>  <Catalog Number> (578)
S3925

>  <Synonyms> (578)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <URL> (578)
http://www.selleckchem.com/products/epicatechin-gallate.html

>  <CAS Number> (578)
1257-08-5

$$$$
S3926 Forsythin.cdx
csChFnd80/07161817152D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (579)
3651

>  <Formula> (579)
C27H34O11

>  <MolWeight> (579)
534.55226

>  <Item Name> (579)
Forsythin

>  <Catalog Number> (579)
S3926

>  <Synonyms> (579)
Phillyrin

>  <Target> (579)
Others

>  <Form> (579)
free base

>  <URL> (579)
http://www.selleckchem.com/products/forsythin.html

>  <CAS Number> (579)
487-41-2

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07161817152D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 18  2  1  0  0  0  0
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 11  6  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (580)
3652

>  <Formula> (580)
C16H22O10

>  <MolWeight> (580)
374.33988

>  <Item Name> (580)
Swertiamarin

>  <Catalog Number> (580)
S3927

>  <Synonyms> (580)
Swertiamarin

>  <Target> (580)
Others

>  <Form> (580)
free base

>  <URL> (580)
http://www.selleckchem.com/products/swertiamarin.html

>  <CAS Number> (580)
17388-39-5

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/07161817152D

 44 48  0  0  0  0  0  0  0  0999 V2000
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  8 42  1  1  0  0  0
 16 43  1  0  0  0  0
  1 44  1  6  0  0  0
M  END
>  <Mol_ID> (581)
3653

>  <Formula> (581)
C31H38O11

>  <MolWeight> (581)
586.62682

>  <Item Name> (581)
Baccatin ¢ó

>  <Catalog Number> (581)
S3928

>  <Synonyms> (581)
N/A

>  <Target> (581)
Others

>  <Form> (581)
free base

>  <URL> (581)
http://www.selleckchem.com/products/Baccatin-iii.html

>  <CAS Number> (581)
27548-93-2

$$$$
S4797 Nicergoline.cdx
csChFnd80/07161817152D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    2.3375    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
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  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
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  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (582)
3654

>  <Formula> (582)
C24H26BrN3O3

>  <MolWeight> (582)
484.38554

>  <Item Name> (582)
Nicergoline

>  <Catalog Number> (582)
S4797

>  <Synonyms> (582)
N/A

>  <Target> (582)
Androgen Receptor

>  <Form> (582)
free base

>  <URL> (582)
http://www.selleckchem.com/products/nicergoline.html

>  <CAS Number> (582)
27848-84-6

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (583)
3656

>  <Formula> (583)
C10H8O2

>  <MolWeight> (583)
160.16932

>  <Item Name> (583)
6-Methylcoumarin

>  <Catalog Number> (583)
S4802

>  <Synonyms> (583)
Toncarine

>  <Target> (583)
Others

>  <Form> (583)
free base

>  <URL> (583)
http://www.selleckchem.com/products/6-methylcoumarin.html

>  <CAS Number> (583)
92-48-8

$$$$
S4806 Potassium 1-Naphthaleneacetate.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.5248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1652    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (584)
3657

>  <Formula> (584)
C12H9KO2

>  <MolWeight> (584)
224.29696

>  <Item Name> (584)
Potassium 1-Naphthaleneacetate

>  <Catalog Number> (584)
S4806

>  <Synonyms> (584)
KANU, Potassium alpha-naphthylacetate, ¦Á-Naphthaleneacetic Acid Potassium Salt, 1-NAA Potassium Salt

>  <Target> (584)
Others

>  <Form> (584)
potassium salt

>  <URL> (584)
http://www.selleckchem.com/products/potassium-1-naphthaleneacetate.html

>  <CAS Number> (584)
15165-79-4

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/07161817152D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (585)
3658

>  <Formula> (585)
C21H44O3

>  <MolWeight> (585)
344.57226

>  <Item Name> (585)
Batyl alcohol

>  <Catalog Number> (585)
S3982

>  <Synonyms> (585)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (585)
Immunology & Inflammation related

>  <Form> (585)
free base

>  <URL> (585)
http://www.selleckchem.com/products/batyl-alcohol.html

>  <CAS Number> (585)
544-62-7

$$$$
S3872 Guaiacol.cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (586)
3659

>  <Formula> (586)
C7H8O2

>  <MolWeight> (586)
124.13722

>  <Item Name> (586)
Guaiacol

>  <Catalog Number> (586)
S3872

>  <Synonyms> (586)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (586)
Others

>  <Form> (586)
free base

>  <URL> (586)
http://www.selleckchem.com/products/guaiacol.html

>  <CAS Number> (586)
90-05-1

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/07161817152D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (587)
3660

>  <Formula> (587)
C20H22O9

>  <MolWeight> (587)
406.38328

>  <Item Name> (587)
Astragalus polyphenols

>  <Catalog Number> (587)
S3906

>  <Synonyms> (587)
N/A

>  <Target> (587)
Immunology & Inflammation related

>  <Form> (587)
free base

>  <URL> (587)
http://www.selleckchem.com/products/astragalus-polyphenols.html

>  <CAS Number> (587)
82373-94-2

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/07161817152D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034    7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (588)
3661

>  <Formula> (588)
C35H49NO9

>  <MolWeight> (588)
627.76486

>  <Item Name> (588)
Bulleyaconi cine A

>  <Catalog Number> (588)
S3907

>  <Synonyms> (588)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (588)
Sodium channel

>  <Form> (588)
free base

>  <URL> (588)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

>  <CAS Number> (588)
107668-79-1

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/07161817152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (589)
3662

>  <Formula> (589)
C21H20O8

>  <MolWeight> (589)
400.3787

>  <Item Name> (589)
4'-Demethylpodophyllotoxin

>  <Catalog Number> (589)
S3908

>  <Synonyms> (589)
N/A

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <URL> (589)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

>  <CAS Number> (589)
40505-27-9

$$$$
S3909 Catalpol.cdx
csChFnd80/07161817152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  8  1  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (590)
3663

>  <Formula> (590)
C15H22O10

>  <MolWeight> (590)
362.32918

>  <Item Name> (590)
Catalpol

>  <Catalog Number> (590)
S3909

>  <Synonyms> (590)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <URL> (590)
http://www.selleckchem.com/products/catalpol.html

>  <CAS Number> (590)
2415-24-9

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/07161817152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (591)
3664

>  <Formula> (591)
C17H14O4

>  <MolWeight> (591)
282.29066

>  <Item Name> (591)
4',7-Dimethoxyisoflavone

>  <Catalog Number> (591)
S3910

>  <Synonyms> (591)
N/A

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <URL> (591)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

>  <CAS Number> (591)
1157-39-7

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/07161817152D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (592)
3665

>  <Formula> (592)
C15H14O7

>  <MolWeight> (592)
306.26746

>  <Item Name> (592)
(-)-epigallocatechin

>  <Catalog Number> (592)
S3922

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <URL> (592)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

>  <CAS Number> (592)
970-74-1

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07161817152D

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    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (593)
3666

>  <Formula> (593)
C42H72O14

>  <MolWeight> (593)
801.01268

>  <Item Name> (593)
Ginsenoside Rg1

>  <Catalog Number> (593)
S3923

>  <Synonyms> (593)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <URL> (593)
http://www.selleckchem.com/products/ginsenoside-rg1.html

>  <CAS Number> (593)
22427-39-0

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/07161817152D

 81 88  0  0  0  0  0  0  0  0999 V2000
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   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    5.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0184    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859   14.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   14.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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  4 11  1  0  0  0  0
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 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
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 31 36  1  0  0  0  0
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 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
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 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
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 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
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 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
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 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
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 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (594)
3667

>  <Formula> (594)
C54H92O23

>  <MolWeight> (594)
1109.29448

>  <Item Name> (594)
Ginsenoside Rb1

>  <Catalog Number> (594)
S3924

>  <Synonyms> (594)
Gypenoside ¢ó

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <URL> (594)
http://www.selleckchem.com/products/ginsenoside-rb1.html

>  <CAS Number> (594)
41753-43-9

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/07161817152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (595)
3668

>  <Formula> (595)
C21H20O8

>  <MolWeight> (595)
400.3787

>  <Item Name> (595)
4'-Demethylepipodophyllotoxin

>  <Catalog Number> (595)
S2254

>  <Synonyms> (595)
DMEP

>  <Target> (595)
Microtubule Associated

>  <Form> (595)
free base

>  <URL> (595)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

>  <CAS Number> (595)
6559-91-7

$$$$
S3861 Sodium Demethylcantharidate.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (596)
3669

>  <Formula> (596)
C8H9NaO5

>  <MolWeight> (596)
208.14383

>  <Item Name> (596)
Sodium Demethylcantharidate

>  <Catalog Number> (596)
S3861

>  <Synonyms> (596)
Sodium norcantharidin

>  <Target> (596)
Others

>  <Form> (596)
sodium salt

>  <URL> (596)
http://www.selleckchem.com/products/sodium-demethylcantharidate.html

>  <CAS Number> (596)
13114-29-9

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (597)
3670

>  <Formula> (597)
C10H12O5

>  <MolWeight> (597)
212.19928

>  <Item Name> (597)
Gallic acid trimethyl ether

>  <Catalog Number> (597)
S3862

>  <Synonyms> (597)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <URL> (597)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

>  <CAS Number> (597)
118-41-2

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/07161817152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (598)
3671

>  <Formula> (598)
C11H14O5

>  <MolWeight> (598)
226.22586

>  <Item Name> (598)
Methyl EudesMate

>  <Catalog Number> (598)
S3863

>  <Synonyms> (598)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <URL> (598)
http://www.selleckchem.com/products/methyl-eudesMate.html

>  <CAS Number> (598)
1916-07-0

$$$$
S3864 Dulcitol.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (599)
3672

>  <Formula> (599)
C6H14O6

>  <MolWeight> (599)
182.17176

>  <Item Name> (599)
Dulcitol

>  <Catalog Number> (599)
S3864

>  <Synonyms> (599)
Galactitol, D-Galactitol, Dulcose

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <URL> (599)
http://www.selleckchem.com/products/dulcitol.html

>  <CAS Number> (599)
608-66-2

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/07161817152D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (600)
3673

>  <Formula> (600)
C26H45NO6S

>  <MolWeight> (600)
499.7036

>  <Item Name> (600)
Taurochenodeoxycholic acid

>  <Catalog Number> (600)
S3865

>  <Synonyms> (600)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <URL> (600)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

>  <CAS Number> (600)
516-35-8

$$$$
S3866 Galanthamine.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (601)
3674

>  <Formula> (601)
C17H21NO3

>  <MolWeight> (601)
287.35354

>  <Item Name> (601)
Galanthamine

>  <Catalog Number> (601)
S3866

>  <Synonyms> (601)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (601)
acetylcholinesterase

>  <Form> (601)
free base

>  <URL> (601)
http://www.selleckchem.com/products/galanthamine.html

>  <CAS Number> (601)
357-70-0

$$$$
S3867 Cardamoni.cdx
csChFnd80/07161817152D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (602)
3675

>  <Formula> (602)
C16H14O4

>  <MolWeight> (602)
270.27996

>  <Item Name> (602)
Cardamonin

>  <Catalog Number> (602)
S3867

>  <Synonyms> (602)
Alpinetin chalcone

>  <Target> (602)
hTRPA1

>  <Form> (602)
free base

>  <URL> (602)
http://www.selleckchem.com/products/cardamonin.html

>  <CAS Number> (602)
19309-14-9

$$$$
S3868 Harmine.cdx
csChFnd80/07161817152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (603)
3676

>  <Formula> (603)
C13H12N2O

>  <MolWeight> (603)
212.24718

>  <Item Name> (603)
Harmine

>  <Catalog Number> (603)
S3868

>  <Synonyms> (603)
telepathine

>  <Target> (603)
PPAR¦Ã,MAO-A

>  <Form> (603)
free base

>  <URL> (603)
http://www.selleckchem.com/products/harmine.html

>  <CAS Number> (603)
442-51-3

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (604)
3677

>  <Formula> (604)
C8H8O4

>  <MolWeight> (604)
168.14672

>  <Item Name> (604)
Methyl protocatechuate

>  <Catalog Number> (604)
S3869

>  <Synonyms> (604)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <URL> (604)
http://www.selleckchem.com/products/methyl-protocatechuate.html

>  <CAS Number> (604)
2150-43-8

$$$$
S3870 D-Pinitol.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (605)
3678

>  <Formula> (605)
C7H14O6

>  <MolWeight> (605)
194.18246

>  <Item Name> (605)
D-Pinitol

>  <Catalog Number> (605)
S3870

>  <Synonyms> (605)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (605)
Others

>  <Form> (605)
free base

>  <URL> (605)
http://www.selleckchem.com/products/d-pinitol.html

>  <CAS Number> (605)
10284-63-6

$$$$
S3849 D-Galactose.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (606)
3679

>  <Formula> (606)
C6H12O6

>  <MolWeight> (606)
180.15588

>  <Item Name> (606)
D-Galactose

>  <Catalog Number> (606)
S3849

>  <Synonyms> (606)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <URL> (606)
http://www.selleckchem.com/products/d-galactose.html

>  <CAS Number> (606)
59-23-4

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07161817152D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (607)
3680

>  <Formula> (607)
C6H15NO9S

>  <MolWeight> (607)
277.2496

>  <Item Name> (607)
Glucosamine sulfate

>  <Catalog Number> (607)
S3850

>  <Synonyms> (607)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (607)
Others

>  <Form> (607)
sulfate

>  <URL> (607)
http://www.selleckchem.com/products/glucosamine-sulfate.html

>  <CAS Number> (607)
29031-19-4

$$$$
S3851 Camphor.cdx
csChFnd80/07161817152D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (608)
3681

>  <Formula> (608)
C10H16O

>  <MolWeight> (608)
152.23344

>  <Item Name> (608)
Camphor

>  <Catalog Number> (608)
S3851

>  <Synonyms> (608)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <URL> (608)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (608)
76-22-2

$$$$
S3852 L-Theanine.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (609)
3682

>  <Formula> (609)
C7H14N2O3

>  <MolWeight> (609)
174.19766

>  <Item Name> (609)
L-Theanine

>  <Catalog Number> (609)
S3852

>  <Synonyms> (609)
N/A

>  <Target> (609)
Others

>  <Form> (609)
free base

>  <URL> (609)
http://www.selleckchem.com/products/l-theanine.html

>  <CAS Number> (609)
3081-61-6

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (610)
3683

>  <Formula> (610)
C21H26ClNO4

>  <MolWeight> (610)
391.88844

>  <Item Name> (610)
Tetrahydropalmatine hydrochloride

>  <Catalog Number> (610)
S3854

>  <Synonyms> (610)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (610)
Others

>  <Form> (610)
hydrochloride

>  <URL> (610)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

>  <CAS Number> (610)
6024-85-7

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/07161817152D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (611)
3684

>  <Formula> (611)
C12H14O4

>  <MolWeight> (611)
222.23716

>  <Item Name> (611)
Ethyl ferulate

>  <Catalog Number> (611)
S3855

>  <Synonyms> (611)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (611)
Others

>  <Form> (611)
free base

>  <URL> (611)
http://www.selleckchem.com/products/ethyl-ferulate.html

>  <CAS Number> (611)
4046-02-0

$$$$
S3856 Allantoin.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (612)
3685

>  <Formula> (612)
C4H6N4O3

>  <MolWeight> (612)
158.11544

>  <Item Name> (612)
Allantoin

>  <Catalog Number> (612)
S3856

>  <Synonyms> (612)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (612)
Others

>  <Form> (612)
free base

>  <URL> (612)
http://www.selleckchem.com/products/allantoin.html

>  <CAS Number> (612)
97-59-6

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (613)
3686

>  <Formula> (613)
C7H8O2

>  <MolWeight> (613)
124.13722

>  <Item Name> (613)
4-Hydroxybenzyl alcohol

>  <Catalog Number> (613)
S3857

>  <Synonyms> (613)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (613)
Others

>  <Form> (613)
free base

>  <URL> (613)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

>  <CAS Number> (613)
623-05-2

$$$$
S3858 Lawsone.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (614)
3687

>  <Formula> (614)
C10H6O3

>  <MolWeight> (614)
174.15284

>  <Item Name> (614)
Lawsone

>  <Catalog Number> (614)
S3858

>  <Synonyms> (614)
Hennotannic acid; 2-hydroxy-1,4-naphthoquinone

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <URL> (614)
http://www.selleckchem.com/products/lawsone.html

>  <CAS Number> (614)
83-72-7

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (615)
3688

>  <Formula> (615)
C8H10O3

>  <MolWeight> (615)
154.1632

>  <Item Name> (615)
Vanillyl Alcohol

>  <Catalog Number> (615)
S3859

>  <Synonyms> (615)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <URL> (615)
http://www.selleckchem.com/products/vanillyl-alcohol.html

>  <CAS Number> (615)
498-00-0

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/07161817152D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (616)
3689

>  <Formula> (616)
C30H50O5

>  <MolWeight> (616)
490.715

>  <Item Name> (616)
Cycloastragenol

>  <Catalog Number> (616)
S3894

>  <Synonyms> (616)
Cyclogalegigenin, Astramembrangenin

>  <Target> (616)
telomerase

>  <Form> (616)
free base

>  <URL> (616)
http://www.selleckchem.com/products/cycloastragenol.html

>  <CAS Number> (616)
84605-18-5

$$$$
S3895 Sophoridine.cdx
csChFnd80/07161817152D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (617)
3690

>  <Formula> (617)
C15H24N2O

>  <MolWeight> (617)
248.36386

>  <Item Name> (617)
Sophoridine

>  <Catalog Number> (617)
S3895

>  <Synonyms> (617)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <URL> (617)
http://www.selleckchem.com/products/sophoridine.html

>  <CAS Number> (617)
6882-68-4

$$$$
S3896 DACH-BOC.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (618)
3691

>  <Formula> (618)
C11H22N2O2

>  <MolWeight> (618)
214.30458

>  <Item Name> (618)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Catalog Number> (618)
S3896

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <URL> (618)
http://www.selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

>  <CAS Number> (618)
146504-07-6

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (619)
3692

>  <Formula> (619)
C21H24O6

>  <MolWeight> (619)
372.41166

>  <Item Name> (619)
(-)-Arctigenin

>  <Catalog Number> (619)
S3897

>  <Synonyms> (619)
N/A

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <URL> (619)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

>  <CAS Number> (619)
7770-78-7

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/07161817152D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (620)
3693

>  <Formula> (620)
C20H16N2O5

>  <MolWeight> (620)
364.35144

>  <Item Name> (620)
Hydroxy Camptothecine

>  <Catalog Number> (620)
S3898

>  <Synonyms> (620)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (620)
DNA topoisomerase I

>  <Form> (620)
free base

>  <URL> (620)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

>  <CAS Number> (620)
64439-81-2

$$$$
S3899 Hederagenin.cdx
csChFnd80/07161817152D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  8 36  1  6  0  0  0
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 18 24  1  0  0  0  0
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 19 27  1  0  0  0  0
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 30 33  1  1  0  0  0
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M  END
>  <Mol_ID> (621)
3694

>  <Formula> (621)
C30H48O4

>  <MolWeight> (621)
472.69972

>  <Item Name> (621)
Hederagenin

>  <Catalog Number> (621)
S3899

>  <Synonyms> (621)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <URL> (621)
http://www.selleckchem.com/products/hederagenin.html

>  <CAS Number> (621)
465-99-6

$$$$
S3900 Betulonic acid.cdx
csChFnd80/07161817152D

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 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
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 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (622)
3695

>  <Formula> (622)
C30H46O3

>  <MolWeight> (622)
454.68444

>  <Item Name> (622)
Betulonic acid

>  <Catalog Number> (622)
S3900

>  <Synonyms> (622)
Liquidambaric acid

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <URL> (622)
http://www.selleckchem.com/products/betulonic-acid.html

>  <CAS Number> (622)
4481-62-3

$$$$
S3902 Ursonic acid.cdx
csChFnd80/07161817152D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  7  1  0  0  0  0
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  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
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  9  8  1  0  0  0  0
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 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
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 24 23  1  0  0  0  0
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M  END
>  <Mol_ID> (623)
3696

>  <Formula> (623)
C30H46O3

>  <MolWeight> (623)
454.68444

>  <Item Name> (623)
Ursonic acid

>  <Catalog Number> (623)
S3902

>  <Synonyms> (623)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (623)
Others

>  <Form> (623)
free base

>  <URL> (623)
http://www.selleckchem.com/products/ursonic-acid.html

>  <CAS Number> (623)
6246-46-4

$$$$
S3903 Lycorine.cdx
csChFnd80/07161817152D

 23 27  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  0  0  0  0
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 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (624)
3697

>  <Formula> (624)
C16H17NO4

>  <MolWeight> (624)
287.31048

>  <Item Name> (624)
Lycorine

>  <Catalog Number> (624)
S3903

>  <Synonyms> (624)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (624)
acetylcholinesterase 

>  <Form> (624)
free base

>  <URL> (624)
http://www.selleckchem.com/products/lycorine.html

>  <CAS Number> (624)
476-28-8

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (625)
3698

>  <Formula> (625)
C16H14O4

>  <MolWeight> (625)
270.27996

>  <Item Name> (625)
Isoimperatorin

>  <Catalog Number> (625)
S3904

>  <Synonyms> (625)
N/A

>  <Target> (625)
Others

>  <Form> (625)
free base

>  <URL> (625)
http://www.selleckchem.com/products/isoimperatorin.html

>  <CAS Number> (625)
482-45-1

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (626)
3699

>  <Formula> (626)
C20H30O3

>  <MolWeight> (626)
318.4504

>  <Item Name> (626)
Iso-Steviol

>  <Catalog Number> (626)
S3905

>  <Synonyms> (626)
N/A

>  <Target> (626)
Others

>  <Form> (626)
free base

>  <URL> (626)
http://www.selleckchem.com/products/iso-steviol.html

>  <CAS Number> (626)
27975-19-5

$$$$
S5143 Citropten.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (627)
3700

>  <Formula> (627)
C11H10O4

>  <MolWeight> (627)
206.1947

>  <Item Name> (627)
Citropten

>  <Catalog Number> (627)
S5143

>  <Synonyms> (627)
 5,7-Dimethoxycoumarin, Citroptene, Limettin, Limetin

>  <Target> (627)
Others

>  <Form> (627)
free base

>  <URL> (627)
http://www.selleckchem.com/products/citropten.html

>  <CAS Number> (627)
487-06-9

$$$$
S5144 Neferine.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (628)
3701

>  <Formula> (628)
C38H44N2O6

>  <MolWeight> (628)
624.76576

>  <Item Name> (628)
Neferine

>  <Catalog Number> (628)
S5144

>  <Synonyms> (628)
(R)-1,2-Dimethoxyaporphine

>  <Target> (628)
Others

>  <Form> (628)
free base

>  <URL> (628)
http://www.selleckchem.com/products/neferine.html

>  <CAS Number> (628)
2292-16-2

$$$$
S5142 D-(+)-Melezitose.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (629)
3702

>  <Formula> (629)
C18H32O16

>  <MolWeight> (629)
504.43708

>  <Item Name> (629)
D-(+)-Melezitose

>  <Catalog Number> (629)
S5142

>  <Synonyms> (629)
D-Melezitose, (+)-Melezitose, D-melicitose, (+)-melicitose, melicitose

>  <Target> (629)
Others

>  <Form> (629)
free base

>  <URL> (629)
http://www.selleckchem.com/products/d-melezitose.html

>  <CAS Number> (629)
597-12-6

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/07161817152D

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 25 10  1  0  0  0  0
 25 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (630)
3703

>  <Formula> (630)
C34H34N4O4

>  <MolWeight> (630)
562.65816

>  <Item Name> (630)
Protoporphyrin IX

>  <Catalog Number> (630)
S5145

>  <Synonyms> (630)
PPIX

>  <Target> (630)
Others

>  <Form> (630)
free base

>  <URL> (630)
http://www.selleckchem.com/products/protoporphyrin-ix.html

>  <CAS Number> (630)
553-12-8

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/07161817152D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
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 12 14  1  0  0  0  0
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M  END
>  <Mol_ID> (631)
3704

>  <Formula> (631)
C16H20N2O4S2

>  <MolWeight> (631)
368.471

>  <Item Name> (631)
Pyrithioxin

>  <Catalog Number> (631)
S5141

>  <Synonyms> (631)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (631)
Others

>  <Form> (631)
free base

>  <URL> (631)
http://www.selleckchem.com/products/pyrithioxin.html

>  <CAS Number> (631)
1098-97-1

$$$$
S5157 Thymol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
3706

>  <Formula> (632)
C10H14O

>  <MolWeight> (632)
150.21756

>  <Item Name> (632)
Thymol

>  <Catalog Number> (632)
S5157

>  <Synonyms> (632)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (632)
Others

>  <Form> (632)
free base

>  <URL> (632)
http://www.selleckchem.com/products/thymol.html

>  <CAS Number> (632)
89-83-8

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/07161817152D

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    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (633)
3707

>  <Formula> (633)
C14H8O4

>  <MolWeight> (633)
240.21092

>  <Item Name> (633)
2,6-Dihydroxyanthraquinone

>  <Catalog Number> (633)
S5169

>  <Synonyms> (633)
Anthraflavic acid, Anthraflavin

>  <Target> (633)
Others

>  <Form> (633)
free base

>  <URL> (633)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

>  <CAS Number> (633)
84-60-6

$$$$
S3876 Indigo.cdx
csChFnd80/07161817152D

 20 23  0  0  0  0  0  0  0  0999 V2000
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    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (634)
3710

>  <Formula> (634)
C16H10N2O2

>  <MolWeight> (634)
262.2628

>  <Item Name> (634)
Indigo

>  <Catalog Number> (634)
S3876

>  <Synonyms> (634)
Indigotin

>  <Target> (634)
Others

>  <Form> (634)
free base

>  <URL> (634)
http://www.selleckchem.com/products/indigo.html

>  <CAS Number> (634)
482-89-3

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (635)
3711

>  <Formula> (635)
C10H12O2

>  <MolWeight> (635)
164.20108

>  <Item Name> (635)
Thymoquinone

>  <Catalog Number> (635)
S4761

>  <Synonyms> (635)
N/A

>  <Target> (635)
Others

>  <Form> (635)
free base

>  <URL> (635)
http://www.selleckchem.com/products/thymoquinone.html

>  <CAS Number> (635)
490-91-5

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/07161817152D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
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 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (636)
3715

>  <Formula> (636)
C19H15N3O

>  <MolWeight> (636)
301.3419

>  <Item Name> (636)
Dehydroevodiamine

>  <Catalog Number> (636)
S3816

>  <Synonyms> (636)
DHED

>  <Target> (636)
Others

>  <Form> (636)
inner salt

>  <URL> (636)
http://www.selleckchem.com/products/dehydroevodiamine.html

>  <CAS Number> (636)
67909-49-3

$$$$
S3818 Tectoridin.cdx
csChFnd80/07161817152D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (637)
3716

>  <Formula> (637)
C22H22O11

>  <MolWeight> (637)
462.40348

>  <Item Name> (637)
Tectoridin

>  <Catalog Number> (637)
S3818

>  <Synonyms> (637)
Shekanin

>  <Target> (637)
Others

>  <Form> (637)
free base

>  <URL> (637)
http://www.selleckchem.com/products/tectoridin.html

>  <CAS Number> (637)
611-40-5

$$$$
>  <Mol_ID> (638)
3717

>  <Item Name> (638)
Casanthranol

>  <Catalog Number> (638)
S5132

>  <Synonyms> (638)
N/A

>  <Target> (638)
Others

>  <URL> (638)
http://www.selleckchem.com/products/casanthranol.html

>  <CAS Number> (638)
8024-48-4

$$$$
S5131 Homotaurine.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (639)
3718

>  <Formula> (639)
C3H9NO3S

>  <MolWeight> (639)
139.17346

>  <Item Name> (639)
Homotaurine

>  <Catalog Number> (639)
S5131

>  <Synonyms> (639)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (639)
GABA receptor

>  <Form> (639)
free base

>  <URL> (639)
http://www.selleckchem.com/products/homotaurine.html

>  <CAS Number> (639)
3687-18-1

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/07161817152D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0321    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  1  0  0  0
  2  5  1  0  0  0  0
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  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
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 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (640)
3720

>  <Formula> (640)
C26H44NNaO7RS

>  <MolWeight> (640)
537.68483

>  <Item Name> (640)
Taurocholic acid sodium salt hydrate

>  <Catalog Number> (640)
S5130

>  <Synonyms> (640)
Sodium taurocholate hydrate

>  <Target> (640)
Others

>  <Form> (640)
sodium salt, hydrate

>  <URL> (640)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

>  <CAS Number> (640)
345909-26-4

$$$$
S5128 Orsellinic acid ethyl ester.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (641)
3721

>  <Formula> (641)
C10H12O4

>  <MolWeight> (641)
196.19988

>  <Item Name> (641)
Orsellinic acid ethyl ester

>  <Catalog Number> (641)
S5128

>  <Synonyms> (641)
Ethyl Orsellinate

>  <Target> (641)
Others

>  <Form> (641)
free base

>  <URL> (641)
http://www.selleckchem.com/products/orsellinic-acid-ethyl-ester.html

>  <CAS Number> (641)
2524-37-0

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (642)
3724

>  <Formula> (642)
C9H8O4

>  <MolWeight> (642)
180.15742

>  <Item Name> (642)
5-Acetylsalicylic acid

>  <Catalog Number> (642)
S4789

>  <Synonyms> (642)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (642)
Immunology & Inflammation related

>  <Form> (642)
free base

>  <URL> (642)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

>  <CAS Number> (642)
13110-96-8

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (643)
3725

>  <Formula> (643)
C15H10O3

>  <MolWeight> (643)
238.2381

>  <Item Name> (643)
3-Hydroxyflavone

>  <Catalog Number> (643)
S4790

>  <Synonyms> (643)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (643)
Others

>  <Form> (643)
free base

>  <URL> (643)
http://www.selleckchem.com/products/3-hydroxyflavone.html

>  <CAS Number> (643)
577-85-5

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07161817152D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (644)
3726

>  <Formula> (644)
C6H11NO2S

>  <MolWeight> (644)
161.22204

>  <Item Name> (644)
S-allyl-L-cysteine

>  <Catalog Number> (644)
S4791

>  <Synonyms> (644)
S-Allylcysteine

>  <Target> (644)
Others

>  <Form> (644)
free base

>  <URL> (644)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

>  <CAS Number> (644)
21593-77-1

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/07161817152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (645)
3727

>  <Formula> (645)
C11H19NO9

>  <MolWeight> (645)
309.26986

>  <Item Name> (645)
N-Acetylneuraminic acid

>  <Catalog Number> (645)
S4792

>  <Synonyms> (645)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (645)
Others

>  <Form> (645)
free base

>  <URL> (645)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

>  <CAS Number> (645)
131-48-6

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/07161817152D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (646)
3728

>  <Formula> (646)
C17H28O2

>  <MolWeight> (646)
264.40302

>  <Item Name> (646)
Cedryl acetate

>  <Catalog Number> (646)
S4793

>  <Synonyms> (646)
Cedrol acetate, Cedranyl acetate

>  <Target> (646)
Others

>  <Form> (646)
free base

>  <URL> (646)
http://www.selleckchem.com/products/cedryl-acetate.html

>  <CAS Number> (646)
77-54-3

$$$$
S4800 Daminozide.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (647)
3729

>  <Formula> (647)
C6H12N2O3

>  <MolWeight> (647)
160.17108

>  <Item Name> (647)
Daminozide

>  <Catalog Number> (647)
S4800

>  <Synonyms> (647)
Aminozide, Succinic Acid

>  <Target> (647)
PHF8,KDM2A 

>  <Form> (647)
free base

>  <URL> (647)
http://www.selleckchem.com/products/daminozide.html

>  <CAS Number> (647)
1596-84-5

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (648)
3730

>  <Formula> (648)
C11H11NO2

>  <MolWeight> (648)
189.21054

>  <Item Name> (648)
3-Indolepropionic acid

>  <Catalog Number> (648)
S4809

>  <Synonyms> (648)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (648)
Others

>  <Form> (648)
free base

>  <URL> (648)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

>  <CAS Number> (648)
830-96-6

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (649)
3731

>  <Formula> (649)
C6H13N3O3

>  <MolWeight> (649)
175.18572

>  <Item Name> (649)
DL-Citrulline

>  <Catalog Number> (649)
S5124

>  <Synonyms> (649)
Citrulline

>  <Target> (649)
Others

>  <Form> (649)
free base

>  <URL> (649)
http://www.selleckchem.com/products/dl-citrulline.html

>  <CAS Number> (649)
627-77-0

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (650)
3732

>  <Formula> (650)
C6H7NaO6

>  <MolWeight> (650)
198.10595

>  <Item Name> (650)
Sodium erythorbate

>  <Catalog Number> (650)
S5133

>  <Synonyms> (650)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (650)
Others

>  <Form> (650)
sodium salt

>  <URL> (650)
http://www.selleckchem.com/products/sodium-erythorbate.html

>  <CAS Number> (650)
6381-77-7

$$$$
S5136 Calcium folinate.cdx
csChFnd80/07161817152D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (651)
3733

>  <Formula> (651)
C20H21CaN7O7

>  <MolWeight> (651)
511.50144

>  <Item Name> (651)
Calcium folinate

>  <Catalog Number> (651)
S5136

>  <Synonyms> (651)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (651)
Others

>  <Form> (651)
calcium salt

>  <URL> (651)
http://www.selleckchem.com/products/calcium-folinate.html

>  <CAS Number> (651)
1492-18-8

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/07161817152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (652)
3734

>  <Formula> (652)
C15H14O4

>  <MolWeight> (652)
258.26926

>  <Item Name> (652)
Menadiol Diacetate

>  <Catalog Number> (652)
S4779

>  <Synonyms> (652)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (652)
Others

>  <Form> (652)
free base

>  <URL> (652)
http://www.selleckchem.com/products/menadiol-diacetate.html

>  <CAS Number> (652)
573-20-6

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (653)
3735

>  <Formula> (653)
C11H10O3

>  <MolWeight> (653)
190.1953

>  <Item Name> (653)
7-Methoxy-4-methylcoumarin

>  <Catalog Number> (653)
S4780

>  <Synonyms> (653)
N/A

>  <Target> (653)
Others

>  <Form> (653)
free base

>  <URL> (653)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

>  <CAS Number> (653)
2555-28-4

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (654)
3736

>  <Formula> (654)
C10H12O4

>  <MolWeight> (654)
196.19988

>  <Item Name> (654)
Xanthoxyline

>  <Catalog Number> (654)
S4781

>  <Synonyms> (654)
Brevifolin

>  <Target> (654)
Others

>  <Form> (654)
free base

>  <URL> (654)
http://www.selleckchem.com/products/xanthoxyline.html

>  <CAS Number> (654)
90-24-4

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (655)
3737

>  <Formula> (655)
C16H12O3

>  <MolWeight> (655)
252.26468

>  <Item Name> (655)
5-methoxyflavone

>  <Catalog Number> (655)
S4782

>  <Synonyms> (655)
N/A

>  <Target> (655)
DNA polymerase ¦Â

>  <Form> (655)
free base

>  <URL> (655)
http://www.selleckchem.com/products/5-methoxyflavone.html

>  <CAS Number> (655)
42079-78-7

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (656)
3738

>  <Formula> (656)
C8H7NS

>  <MolWeight> (656)
149.21288

>  <Item Name> (656)
Benzyl isothiocyanate

>  <Catalog Number> (656)
S4783

>  <Synonyms> (656)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (656)
Others

>  <Form> (656)
free base

>  <URL> (656)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

>  <CAS Number> (656)
622-78-6

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (657)
3739

>  <Formula> (657)
C8H8O4

>  <MolWeight> (657)
168.14672

>  <Item Name> (657)
Phloracetophenone

>  <Catalog Number> (657)
S4784

>  <Synonyms> (657)
2,4,6-trihydroxyacetophenone

>  <Target> (657)
Others

>  <Form> (657)
free base

>  <URL> (657)
http://www.selleckchem.com/products/phloracetophenone.html

>  <CAS Number> (657)
480-66-0

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (658)
3740

>  <Formula> (658)
C6H6N2O2

>  <MolWeight> (658)
138.12404

>  <Item Name> (658)
Nicotinamide N-oxide

>  <Catalog Number> (658)
S4785

>  <Synonyms> (658)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (658)
Others

>  <Form> (658)
free base

>  <URL> (658)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

>  <CAS Number> (658)
1986-81-8

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (659)
3741

>  <Formula> (659)
C4H9NO2S

>  <MolWeight> (659)
135.18476

>  <Item Name> (659)
S-Methyl-L-cysteine

>  <Catalog Number> (659)
S4786

>  <Synonyms> (659)
 S-Methylcysteine

>  <Target> (659)
Others

>  <Form> (659)
free base

>  <URL> (659)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

>  <CAS Number> (659)
1187-84-4

$$$$
S4787 Methyl syringate.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (660)
3742

>  <Formula> (660)
C10H12O5

>  <MolWeight> (660)
212.19928

>  <Item Name> (660)
Methyl syringate

>  <Catalog Number> (660)
S4787

>  <Synonyms> (660)
Syringic Acid Methyl Ester

>  <Target> (660)
TRPA1 

>  <Form> (660)
free base

>  <URL> (660)
http://www.selleckchem.com/products/methyl-syringate.html

>  <CAS Number> (660)
884-35-5

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/07161817152D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (661)
3743

>  <Formula> (661)
C10H18LNO8PR2

>  <MolWeight> (661)
311.225581

>  <Item Name> (661)
L-¦Á-Phosphatidylcholine

>  <Catalog Number> (661)
S4788

>  <Synonyms> (661)
N/A

>  <Target> (661)
Others

>  <URL> (661)
http://www.selleckchem.com/products/l-alpha-phosphatidylcholine.html

>  <CAS Number> (661)
8002-43-5

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/07161817152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (662)
3744

>  <Formula> (662)
C11H12N2O3

>  <MolWeight> (662)
220.22458

>  <Item Name> (662)
L-5-Hydroxytryptophan

>  <Catalog Number> (662)
S4769

>  <Synonyms> (662)
L-oxitriptan

>  <Target> (662)
Others

>  <Form> (662)
free base

>  <URL> (662)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

>  <CAS Number> (662)
4350-09-8

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/07161817152D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (663)
3745

>  <Formula> (663)
C4H8N3Na2O5P

>  <MolWeight> (663)
255.076721

>  <Item Name> (663)
Creatine phosphate disodium salt

>  <Catalog Number> (663)
S4770

>  <Synonyms> (663)
Phosphocreatine disodium salt

>  <Target> (663)
Others

>  <Form> (663)
disodium salt

>  <URL> (663)
http://www.selleckchem.com/products/creatine-phosphate-disodium-salt.html

>  <CAS Number> (663)
922-32-7

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (664)
3746

>  <Formula> (664)
C10H12O2

>  <MolWeight> (664)
164.20108

>  <Item Name> (664)
¦Â-thujaplicin

>  <Catalog Number> (664)
S4771

>  <Synonyms> (664)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (664)
Others

>  <Form> (664)
free base

>  <URL> (664)
http://www.selleckchem.com/products/beta-thujaplicin.html

>  <CAS Number> (664)
499-44-5

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (665)
3747

>  <Formula> (665)
C12H16O3

>  <MolWeight> (665)
208.25364

>  <Item Name> (665)
alpha-Asarone

>  <Catalog Number> (665)
S4772

>  <Synonyms> (665)
trans-Asarone

>  <Target> (665)
Others

>  <Form> (665)
free base

>  <URL> (665)
http://www.selleckchem.com/products/alpha-asarone.html

>  <CAS Number> (665)
2883-98-9

$$$$
S4773 Adrenosterone.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8506    2.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    2.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0783    2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0783    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6448    2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    6.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (666)
3748

>  <Formula> (666)
C19H24O3

>  <MolWeight> (666)
300.39206

>  <Item Name> (666)
Adrenosterone

>  <Catalog Number> (666)
S4773

>  <Synonyms> (666)
Reichstein's substance G, 11-ketoandrostenedione, 11-oxoandrostenedione

>  <Target> (666)
Others

>  <Form> (666)
free base

>  <URL> (666)
http://www.selleckchem.com/products/adrenosterone.html

>  <CAS Number> (666)
382-45-6

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/07161817152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (667)
3749

>  <Formula> (667)
C10H7NO4

>  <MolWeight> (667)
205.16688

>  <Item Name> (667)
Xanthurenic Acid

>  <Catalog Number> (667)
S4774

>  <Synonyms> (667)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (667)
mGlu2,mGlu3

>  <Form> (667)
free base

>  <URL> (667)
http://www.selleckchem.com/products/xanthurenic-acid.html

>  <CAS Number> (667)
59-00-7

$$$$
S4775 Cortodoxone.cdx
csChFnd80/07161817152D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (668)
3750

>  <Formula> (668)
C21H30O4

>  <MolWeight> (668)
346.4605

>  <Item Name> (668)
Cortodoxone

>  <Catalog Number> (668)
S4775

>  <Synonyms> (668)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (668)
Glucocorticoid Receptor

>  <Form> (668)
free base

>  <URL> (668)
http://www.selleckchem.com/products/cortodoxone.html

>  <CAS Number> (668)
152-58-9

$$$$
S4776 Harmaline.cdx
csChFnd80/07161817152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.4943    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    0.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    2.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (669)
3751

>  <Formula> (669)
C13H14N2O

>  <MolWeight> (669)
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>  <Item Name> (669)
Harmaline

>  <Catalog Number> (669)
S4776

>  <Synonyms> (669)
Others

>  <Target> (669)
acetylcholinesterase

>  <Form> (669)
free base

>  <URL> (669)
http://www.selleckchem.com/products/harmaline.html

>  <CAS Number> (669)
304-21-2

$$$$
S4777 Plumbagin.cdx
csChFnd80/07161817152D

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3752

>  <Formula> (670)
C11H8O3

>  <MolWeight> (670)
188.17942

>  <Item Name> (670)
Plumbagin

>  <Catalog Number> (670)
S4777

>  <Synonyms> (670)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (670)
Others

>  <Form> (670)
free base

>  <URL> (670)
http://www.selleckchem.com/products/plumbagin.html

>  <CAS Number> (670)
481-42-5

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/07161817152D

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>  <Mol_ID> (671)
3753

>  <Formula> (671)
C9H10O3

>  <MolWeight> (671)
166.1739

>  <Item Name> (671)
o-Veratraldehyde

>  <Catalog Number> (671)
S4778

>  <Synonyms> (671)
 2,3-Dimethoxybenzaldehyde

>  <Target> (671)
Others

>  <Form> (671)
free base

>  <URL> (671)
http://www.selleckchem.com/products/o-veratraldehyde.html

>  <CAS Number> (671)
86-51-1

$$$$
S3830 Protodioscin.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (672)
3754

>  <Formula> (672)
C51H84O22

>  <MolWeight> (672)
1049.19946

>  <Item Name> (672)
Protodioscin

>  <Catalog Number> (672)
S3830

>  <Synonyms> (672)
Furostanol I

>  <Target> (672)
Androgen Receptor

>  <Form> (672)
free base

>  <URL> (672)
http://www.selleckchem.com/products/protodioscin.html

>  <CAS Number> (672)
55056-80-9

$$$$
S4794 Drostanolone Propionate.cdx
csChFnd80/07161817152D

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    1.2256    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4131    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8306    8.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7296    6.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    2.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    6.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  7 30  1  1  0  0  0
M  END
>  <Mol_ID> (673)
3757

>  <Formula> (673)
C23H36O3

>  <MolWeight> (673)
360.53014

>  <Item Name> (673)
Drostanolone Propionate

>  <Catalog Number> (673)
S4794

>  <Synonyms> (673)
dromostanolone propionate, NSC-12198, Drostanolone 17¦Â-propionate

>  <Target> (673)
Androgen Receptor

>  <Form> (673)
free base

>  <URL> (673)
http://www.selleckchem.com/products/drostanolone-propionate.html

>  <CAS Number> (673)
521-12-0

$$$$
S4795 Trenbolone acetate.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.1999    2.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1999    4.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0152    2.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5865    2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    4.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9968    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426    7.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    1.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    3.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (674)
3758

>  <Formula> (674)
C20H24O3

>  <MolWeight> (674)
312.40276

>  <Item Name> (674)
Trenbolone acetate

>  <Catalog Number> (674)
S4795

>  <Synonyms> (674)
RU-1697, Trenbolone 17¦Â-acetate

>  <Target> (674)
Androgen Receptor

>  <Form> (674)
free base

>  <URL> (674)
http://www.selleckchem.com/products/trenbolone-acetate.html

>  <CAS Number> (674)
10161-34-9

$$$$
S4796 Methandrostenolone.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0849    2.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8726    2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2931    2.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0849    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8726    4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    4.2487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6294    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    4.6848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4374    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0283    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    6.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  1  0  0  0
  1  4  1  0  0  0  0
  2 22  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  6  0  0  0
 14 25  1  1  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (675)
3759

>  <Formula> (675)
C20H28O2

>  <MolWeight> (675)
300.43512

>  <Item Name> (675)
Methandrostenolone

>  <Catalog Number> (675)
S4796

>  <Synonyms> (675)
Dianabol, Metanabol, Methandienone, Methandrolone, Dehydromethyltestosterone, Perabol

>  <Target> (675)
Others

>  <Form> (675)
free base

>  <URL> (675)
http://www.selleckchem.com/products/methandrostenolone.html

>  <CAS Number> (675)
72-63-9

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (676)
3760

>  <Formula> (676)
C10H9NO2

>  <MolWeight> (676)
175.18396

>  <Item Name> (676)
Indole-3-acetic acid

>  <Catalog Number> (676)
S4799

>  <Synonyms> (676)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (676)
Others

>  <Form> (676)
free base

>  <URL> (676)
http://www.selleckchem.com/products/indole-3-acetic-acid.html

>  <CAS Number> (676)
87-51-4

$$$$
S4801 6-Chloropurine.cdx
csChFnd80/07161817152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4263    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    2.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.2012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (677)
3761

>  <Formula> (677)
C5H3ClN4

>  <MolWeight> (677)
154.55712

>  <Item Name> (677)
6-Chloropurine

>  <Catalog Number> (677)
S4801

>  <Synonyms> (677)
N/A

>  <Target> (677)
Others

>  <Form> (677)
free base

>  <URL> (677)
http://www.selleckchem.com/products/6-chloropurine.html

>  <CAS Number> (677)
87-42-3

$$$$
S4803 Thymidine.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (678)
3762

>  <Formula> (678)
C10H14N2O5

>  <MolWeight> (678)
242.22856

>  <Item Name> (678)
Thymidine

>  <Catalog Number> (678)
S4803

>  <Synonyms> (678)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine

>  <Target> (678)
Others

>  <Form> (678)
free base

>  <URL> (678)
http://www.selleckchem.com/products/thymidine.html

>  <CAS Number> (678)
50-89-5

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (679)
3763

>  <Formula> (679)
C12H10O2

>  <MolWeight> (679)
186.2066

>  <Item Name> (679)
1-Naphthyl acetate

>  <Catalog Number> (679)
S4804

>  <Synonyms> (679)
N/A

>  <Target> (679)
Others

>  <Form> (679)
free base

>  <URL> (679)
http://www.selleckchem.com/products/1-naphthyl-acetate.html

>  <CAS Number> (679)
830-81-9

$$$$
S4805 Carboxine.cdx
csChFnd80/07161817152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (680)
3764

>  <Formula> (680)
C12H13NO2S

>  <MolWeight> (680)
235.30212

>  <Item Name> (680)
Carboxine

>  <Catalog Number> (680)
S4805

>  <Synonyms> (680)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (680)
Others

>  <Form> (680)
free base

>  <URL> (680)
http://www.selleckchem.com/products/carboxine.html

>  <CAS Number> (680)
5234-68-4

$$$$
S5167 Benzyl cinnamate.cdx
csChFnd80/07161817152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4630    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (681)
3765

>  <Formula> (681)
C16H14O2

>  <MolWeight> (681)
238.28116

>  <Item Name> (681)
Benzyl cinnamate

>  <Catalog Number> (681)
S5167

>  <Synonyms> (681)
Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid benzyl ester

>  <Target> (681)
Others

>  <Form> (681)
free base

>  <URL> (681)
http://www.selleckchem.com/products/benzyl-cinnamate.html

>  <CAS Number> (681)
103-41-3

$$$$
S5168 Anthraquinone.cdx
csChFnd80/07161817152D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (682)
3766

>  <Formula> (682)
C14H8O2

>  <MolWeight> (682)
208.21212

>  <Item Name> (682)
Anthraquinone

>  <Catalog Number> (682)
S5168

>  <Synonyms> (682)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (682)
Others

>  <Form> (682)
free base

>  <URL> (682)
http://www.selleckchem.com/products/anthraquinone.html

>  <CAS Number> (682)
84-65-1

$$$$
S5171 Atrazine.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6371    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (683)
3768

>  <Formula> (683)
C8H14ClN5

>  <MolWeight> (683)
215.68326

>  <Item Name> (683)
Atrazine

>  <Catalog Number> (683)
S5171

>  <Synonyms> (683)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (683)
Others

>  <Form> (683)
free base

>  <URL> (683)
http://www.selleckchem.com/products/atrazine.html

>  <CAS Number> (683)
1912-24-9

$$$$
S5174 Kojic acid.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (684)
3769

>  <Formula> (684)
C6H6O4

>  <MolWeight> (684)
142.10944

>  <Item Name> (684)
Kojic acid

>  <Catalog Number> (684)
S5174

>  <Synonyms> (684)
N/A

>  <Target> (684)
Tyrosinase

>  <Form> (684)
free base

>  <URL> (684)
http://www.selleckchem.com/products/kojic-acid.html

>  <CAS Number> (684)
501-30-4

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4279    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279    2.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8697    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    5.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (685)
3770

>  <Formula> (685)
C16H28O

>  <MolWeight> (685)
236.39292

>  <Item Name> (685)
(-)-Ambroxide

>  <Catalog Number> (685)
S5175

>  <Synonyms> (685)
N/A

>  <Target> (685)
Others

>  <Form> (685)
free base

>  <URL> (685)
http://www.selleckchem.com/products/ambroxide.html

>  <CAS Number> (685)
6790-58-5

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (686)
3771

>  <Formula> (686)
C8H8O3

>  <MolWeight> (686)
152.14732

>  <Item Name> (686)
2,4-Dihydroxyacetophenone

>  <Catalog Number> (686)
S4762

>  <Synonyms> (686)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (686)
Others

>  <Form> (686)
free base

>  <URL> (686)
http://www.selleckchem.com/products/2-4-dihydroxyacetophenone.html

>  <CAS Number> (686)
89-84-9

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (687)
3772

>  <Formula> (687)
C15H12O2

>  <MolWeight> (687)
224.25458

>  <Item Name> (687)
4-Hydroxychalcone

>  <Catalog Number> (687)
S4763

>  <Synonyms> (687)
P-Cinnamoylphenol

>  <Target> (687)
Others

>  <Form> (687)
free base

>  <URL> (687)
http://www.selleckchem.com/products/4-hydroxychalcone.html

>  <CAS Number> (687)
20426-12-4

$$$$
S4764 Melezitose.cdx
csChFnd80/07161817152D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3509    7.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8628    6.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0816    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9000    7.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8530    3.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
  1 33  1  1  0  0  0
 33 34  1  0  0  0  0
A   35
xH2O
M  END
>  <Mol_ID> (688)
3773

>  <Formula> (688)
C18H32O16R

>  <MolWeight> (688)
504.43708

>  <Item Name> (688)
Melezitose

>  <Catalog Number> (688)
S4764

>  <Synonyms> (688)
melicitose

>  <Target> (688)
Others

>  <Form> (688)
hydrate

>  <URL> (688)
http://www.selleckchem.com/products/melezitose.html

>  <CAS Number> (688)
207511-10-2

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (689)
3774

>  <Formula> (689)
C9H10O4

>  <MolWeight> (689)
182.1733

>  <Item Name> (689)
Syringaldehyde

>  <Catalog Number> (689)
S4765

>  <Synonyms> (689)
Syringic aldehyde

>  <Target> (689)
Others

>  <Form> (689)
free base

>  <URL> (689)
http://www.selleckchem.com/products/syringaldehyde.html

>  <CAS Number> (689)
134-96-3

$$$$
S4767 7-Hydroxy-3,4-dihydrocarbostyril.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8677    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4338    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  2  0  0  0  0
  8  5  1  0  0  0  0
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  7 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (690)
3775

>  <Formula> (690)
C9H9NO2

>  <MolWeight> (690)
163.17326

>  <Item Name> (690)
7-Hydroxy-3,4-dihydrocarbostyril

>  <Catalog Number> (690)
S4767

>  <Synonyms> (690)
N/A

>  <Target> (690)
Others

>  <Form> (690)
free base

>  <URL> (690)
http://www.selleckchem.com/products/7-hydroxy-3-4-dihydrocarbostyril.html

>  <CAS Number> (690)
22246-18-0

$$$$
S4768 Melibiose.cdx
csChFnd80/07161817152D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  5 10  1  6  0  0  0
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 12  8  1  1  0  0  0
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M  END
>  <Mol_ID> (691)
3776

>  <Formula> (691)
C12H22O11

>  <MolWeight> (691)
342.29648

>  <Item Name> (691)
Melibiose

>  <Catalog Number> (691)
S4768

>  <Synonyms> (691)
Galalpha1-6Glcbeta

>  <Target> (691)
Others

>  <Form> (691)
free base

>  <URL> (691)
http://www.selleckchem.com/products/melibiose.html

>  <CAS Number> (691)
585-99-9

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (692)
3777

>  <Formula> (692)
C9H12N2O6

>  <MolWeight> (692)
244.20138

>  <Item Name> (692)
Uracil 1-¦Â-D-arabinofuranoside

>  <Catalog Number> (692)
S4807

>  <Synonyms> (692)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (692)
Others

>  <Form> (692)
free base

>  <URL> (692)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

>  <CAS Number> (692)
3083-77-0

$$$$
S5109 Ademetionine.cdx
csChFnd80/07161817152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (693)
3778

>  <Formula> (693)
C15H22N6O5S

>  <MolWeight> (693)
398.43738

>  <Item Name> (693)
Ademetionine

>  <Catalog Number> (693)
S5109

>  <Synonyms> (693)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (693)
Others

>  <Form> (693)
inner salt

>  <URL> (693)
http://www.selleckchem.com/products/ademetionine.html

>  <CAS Number> (693)
29908-03-0

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/07161817152D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (694)
3779

>  <Formula> (694)
C43H42O22

>  <MolWeight> (694)
910.78038

>  <Item Name> (694)
Safflower Yellow

>  <Catalog Number> (694)
S5110

>  <Synonyms> (694)
Safflor Yellow

>  <Target> (694)
Others

>  <Form> (694)
free base

>  <URL> (694)
http://www.selleckchem.com/products/safflower-yellow.html

>  <CAS Number> (694)
36338-96-2

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/07161817152D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (695)
3780

>  <Formula> (695)
C22H20N2O4

>  <MolWeight> (695)
376.4052

>  <Item Name> (695)
7-Ethylcamptothecin

>  <Catalog Number> (695)
S5111

>  <Synonyms> (695)
N/A

>  <Target> (695)
Others

>  <Form> (695)
free base

>  <URL> (695)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

>  <CAS Number> (695)
78287-27-1

$$$$
S5112 alpha-Arbutin.cdx
csChFnd80/07161817152D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  4  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  3  9  1  1  0  0  0
  3  5  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (696)
3781

>  <Formula> (696)
C12H16O7

>  <MolWeight> (696)
272.25124

>  <Item Name> (696)
alpha-Arbutin

>  <Catalog Number> (696)
S5112

>  <Synonyms> (696)
alpha-Arbutoside, 4-hydroxyphenyl-D-lucopyranoside

>  <Target> (696)
Others

>  <Form> (696)
free base

>  <URL> (696)
http://www.selleckchem.com/products/alpha-arbutin.html

>  <CAS Number> (696)
84380-01-8

$$$$
S5114 Hydroquinine.cdx
csChFnd80/07161817152D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 24  1  0  0  0  0
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M  END
>  <Mol_ID> (697)
3782

>  <Formula> (697)
C20H26N2O2

>  <MolWeight> (697)
326.43264

>  <Item Name> (697)
Hydroquinine

>  <Catalog Number> (697)
S5114

>  <Synonyms> (697)
Dihydroquinine

>  <Target> (697)
Others

>  <Form> (697)
free base

>  <URL> (697)
http://www.selleckchem.com/products/hydroquinine.html

>  <CAS Number> (697)
522-66-7

$$$$
S5117 Doramectin.cdx
csChFnd80/07161817152D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (698)
3785

>  <Formula> (698)
C50H74O14

>  <MolWeight> (698)
899.11416

>  <Item Name> (698)
Doramectin

>  <Catalog Number> (698)
S5117

>  <Synonyms> (698)
Cyclohexylavermectin B1, Dectomax

>  <Target> (698)
Others

>  <Form> (698)
free base

>  <URL> (698)
http://www.selleckchem.com/products/doramectin.html

>  <CAS Number> (698)
117704-25-3

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/07161817152D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.5110    2.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (699)
3787

>  <Formula> (699)
C6H12NNaO8S

>  <MolWeight> (699)
281.21615

>  <Item Name> (699)
N-Sulfo-glucosamine sodium salt

>  <Catalog Number> (699)
S3949

>  <Synonyms> (699)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (699)
Others

>  <Form> (699)
sodium salt

>  <URL> (699)
http://www.selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

>  <CAS Number> (699)
38899-05-7

$$$$
S3950 Maltitol.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (700)
3788

>  <Formula> (700)
C12H24O11

>  <MolWeight> (700)
344.31236

>  <Item Name> (700)
Maltitol

>  <Catalog Number> (700)
S3950

>  <Synonyms> (700)
Maltisorb, 4-O-¦Á-glucopyranosyl-D-sorbitol

>  <Target> (700)
Others

>  <Form> (700)
free base

>  <URL> (700)
http://www.selleckchem.com/products/maltitol.html

>  <CAS Number> (700)
585-88-6

$$$$
S3951 Tannic acid.cdx
csChFnd80/07161817152D

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 91103  1  0  0  0  0
 92104  1  0  0  0  0
 92102  2  0  0  0  0
 93105  1  0  0  0  0
 93106  2  0  0  0  0
 95107  2  0  0  0  0
 95108  1  0  0  0  0
 96109  1  0  0  0  0
 96107  1  0  0  0  0
 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
101113  1  0  0  0  0
101111  2  0  0  0  0
102114  1  0  0  0  0
105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (701)
3789

>  <Formula> (701)
C76H52O46

>  <MolWeight> (701)
1701.19848

>  <Item Name> (701)
Tannic acid

>  <Catalog Number> (701)
S3951

>  <Synonyms> (701)
Gallotannic acid

>  <Target> (701)
CXCR4 

>  <Form> (701)
free base

>  <URL> (701)
http://www.selleckchem.com/products/tannic-acid.html

>  <CAS Number> (701)
1401-55-4

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (702)
3790

>  <Formula> (702)
C10H12O5

>  <MolWeight> (702)
212.19928

>  <Item Name> (702)
Propyl gallate

>  <Catalog Number> (702)
S5113

>  <Synonyms> (702)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (702)
Others

>  <Form> (702)
free base

>  <URL> (702)
http://www.selleckchem.com/products/propyl-gallate.html

>  <CAS Number> (702)
121-79-9

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (703)
3791

>  <Formula> (703)
C8H8O4

>  <MolWeight> (703)
168.14672

>  <Item Name> (703)
4-Methoxysalicylic acid

>  <Catalog Number> (703)
S5160

>  <Synonyms> (703)
2-Hydroxy-p-anisic Acid

>  <Target> (703)
Others

>  <Form> (703)
free base

>  <URL> (703)
http://www.selleckchem.com/products/4-methoxysalicylic-acid.html

>  <CAS Number> (703)
2237-36-7

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (704)
3792

>  <Formula> (704)
C8H8O4

>  <MolWeight> (704)
168.14672

>  <Item Name> (704)
Isovanillic acid

>  <Catalog Number> (704)
S5162

>  <Synonyms> (704)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (704)
Others

>  <Form> (704)
free base

>  <URL> (704)
http://www.selleckchem.com/products/isovanillic-acid.html

>  <CAS Number> (704)
645-08-9

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/07161817152D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (705)
3793

>  <Formula> (705)
C10H8O3

>  <MolWeight> (705)
176.16872

>  <Item Name> (705)
7-Methoxycoumarin

>  <Catalog Number> (705)
S5163

>  <Synonyms> (705)
Herniarin, Herniarine

>  <Target> (705)
Others

>  <Form> (705)
free base

>  <URL> (705)
http://www.selleckchem.com/products/7-methoxycoumarin.html

>  <CAS Number> (705)
531-59-9

$$$$
S5165 Solvent Red 23.cdx
csChFnd80/07161817152D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (706)
3794

>  <Formula> (706)
C22H16N4O

>  <MolWeight> (706)
352.38864

>  <Item Name> (706)
Solvent Red 23

>  <Catalog Number> (706)
S5165

>  <Synonyms> (706)
Cerasin Red, Sudan III, Sudan Red III, Fettscharlach

>  <Target> (706)
Others

>  <Form> (706)
free base

>  <URL> (706)
http://www.selleckchem.com/products/solvent-red-23.html

>  <CAS Number> (706)
85-86-9

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (707)
3795

>  <Formula> (707)
C8H6N2O2

>  <MolWeight> (707)
162.14544

>  <Item Name> (707)
Benzoyleneurea

>  <Catalog Number> (707)
S5166

>  <Synonyms> (707)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (707)
Others

>  <Form> (707)
free base

>  <URL> (707)
http://www.selleckchem.com/products/benzoyleneurea.html

>  <CAS Number> (707)
86-96-4

$$$$
S5122 Abietic Acid.cdx
csChFnd80/07161817152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (708)
3796

>  <Formula> (708)
C20H30O2

>  <MolWeight> (708)
302.451

>  <Item Name> (708)
Abietic Acid

>  <Catalog Number> (708)
S5122

>  <Synonyms> (708)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (708)
PPAR¦Ã,5-lipoxygenase

>  <Form> (708)
free base

>  <URL> (708)
http://www.selleckchem.com/products/abietic-acid.html

>  <CAS Number> (708)
514-10-3

$$$$
S5126 Aleuritic Acid.cdx
csChFnd80/07161817152D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (709)
3797

>  <Formula> (709)
C16H32O5

>  <MolWeight> (709)
304.42228

>  <Item Name> (709)
Aleuritic Acid

>  <Catalog Number> (709)
S5126

>  <Synonyms> (709)
Aleuritolic acid, 9,10,16-trihydroxy-palmitic acid

>  <Target> (709)
Others

>  <Form> (709)
free base

>  <URL> (709)
http://www.selleckchem.com/products/aleuritic-acid.html

>  <CAS Number> (709)
533-87-9

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/07161817152D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (710)
3798

>  <Formula> (710)
C17H28O6

>  <MolWeight> (710)
328.40062

>  <Item Name> (710)
Spiculisporic Acid

>  <Catalog Number> (710)
S5127

>  <Synonyms> (710)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (710)
Others

>  <Form> (710)
free base

>  <URL> (710)
http://www.selleckchem.com/products/spiculisporic-acid.html

>  <CAS Number> (710)
469-77-2

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (711)
3799

>  <Formula> (711)
C5H10O5

>  <MolWeight> (711)
150.1299

>  <Item Name> (711)
D(-)-Arabinose

>  <Catalog Number> (711)
S5134

>  <Synonyms> (711)
D-arabinose

>  <Target> (711)
Others

>  <Form> (711)
free base

>  <URL> (711)
http://www.selleckchem.com/products/d-arabinose.html

>  <CAS Number> (711)
28697-53-2

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (712)
3800

>  <Formula> (712)
C10H12O4

>  <MolWeight> (712)
196.19988

>  <Item Name> (712)
Hydroferulic acid

>  <Catalog Number> (712)
S5135

>  <Synonyms> (712)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (712)
Others

>  <Form> (712)
free base

>  <URL> (712)
http://www.selleckchem.com/products/hydroferulic-acid.html

>  <CAS Number> (712)
1135-23-5

$$$$
>  <Mol_ID> (713)
3801

>  <Item Name> (713)
Lanolin

>  <Catalog Number> (713)
S5106

>  <Synonyms> (713)
wool wax, wool grease

>  <Target> (713)
Others

>  <URL> (713)
http://www.selleckchem.com/products/lanolin.html

>  <CAS Number> (713)
8006-54-0

$$$$
S3967 Flavone.cdx
csChFnd80/07161817152D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (714)
3804

>  <Formula> (714)
C15H10O2

>  <MolWeight> (714)
222.2387

>  <Item Name> (714)
Flavone

>  <Catalog Number> (714)
S3967

>  <Synonyms> (714)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (714)
Others

>  <Form> (714)
free base

>  <URL> (714)
http://www.selleckchem.com/products/flavone.html

>  <CAS Number> (714)
525-82-6

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (715)
3805

>  <Formula> (715)
C7H6O4

>  <MolWeight> (715)
154.12014

>  <Item Name> (715)
Protocatechuic acid

>  <Catalog Number> (715)
S3975

>  <Synonyms> (715)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (715)
Others

>  <Form> (715)
free base

>  <URL> (715)
http://www.selleckchem.com/products/protocatechuic-acid.html

>  <CAS Number> (715)
99-50-3

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/07161817152D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (716)
3806

>  <Formula> (716)
C10H10O4

>  <MolWeight> (716)
194.184

>  <Item Name> (716)
Acetylvanillin
Acetylvanillin

>  <Catalog Number> (716)
S3976

>  <Synonyms> (716)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (716)
Others

>  <Form> (716)
free base

>  <URL> (716)
http://www.selleckchem.com/products/acetylvanillin.html

>  <CAS Number> (716)
881-68-5

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (717)
3807

>  <Formula> (717)
C10H18O

>  <MolWeight> (717)
154.24932

>  <Item Name> (717)
(-)-Borneol

>  <Catalog Number> (717)
S3977

>  <Synonyms> (717)
L-Borneol

>  <Target> (717)
Others

>  <Form> (717)
free base

>  <URL> (717)
http://www.selleckchem.com/products/l-borneol.html

>  <CAS Number> (717)
464-45-9

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (718)
3808

>  <Formula> (718)
C11H10O2

>  <MolWeight> (718)
174.1959

>  <Item Name> (718)
5-Phenyl-2,4-pentadienoic acid

>  <Catalog Number> (718)
S3978

>  <Synonyms> (718)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (718)
Others

>  <Form> (718)
free base

>  <URL> (718)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

>  <CAS Number> (718)
1552-94-9

$$$$
S3980 Pyridoxine.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (719)
3809

>  <Formula> (719)
C8H11NO3

>  <MolWeight> (719)
169.17784

>  <Item Name> (719)
Pyridoxine

>  <Catalog Number> (719)
S3980

>  <Synonyms> (719)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (719)
Others

>  <Form> (719)
free base

>  <URL> (719)
http://www.selleckchem.com/products/pyridoxine.html

>  <CAS Number> (719)
65-23-6

$$$$
S5159 Doxycycline.cdx
csChFnd80/07161817152D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (720)
3817

>  <Formula> (720)
C22H24N2O8

>  <MolWeight> (720)
444.43456

>  <Item Name> (720)
Doxycycline

>  <Catalog Number> (720)
S5159

>  <Synonyms> (720)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (720)
Antifection

>  <Form> (720)
free base

>  <URL> (720)
http://www.selleckchem.com/products/doxycycline.html

>  <CAS Number> (720)
564-25-0

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/07161817152D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0615    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8463    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6359    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  1  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (721)
3818

>  <Formula> (721)
C22H23ClN2O8

>  <MolWeight> (721)
478.87962

>  <Item Name> (721)
Chlorotetracycline

>  <Catalog Number> (721)
S5164

>  <Synonyms> (721)
N/A

>  <Target> (721)
Others

>  <Form> (721)
free base

>  <URL> (721)
http://www.selleckchem.com/products/chlorotetracycline.html

>  <CAS Number> (721)
57-62-5

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (722)
3821

>  <Formula> (722)
C8H8O3

>  <MolWeight> (722)
152.14732

>  <Item Name> (722)
Methyl 4-hydroxybenzoate

>  <Catalog Number> (722)
S3985

>  <Synonyms> (722)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (722)
Others

>  <Form> (722)
free base

>  <URL> (722)
http://www.selleckchem.com/products/methyl-4-hydroxybenzoate.html

>  <CAS Number> (722)
99-76-3

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/07161817152D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (723)
3822

>  <Formula> (723)
C5H10O5

>  <MolWeight> (723)
150.1299

>  <Item Name> (723)
L(+)-Arabinose

>  <Catalog Number> (723)
S3986

>  <Synonyms> (723)
L(+)-Pectinose

>  <Target> (723)
Others

>  <Form> (723)
free base

>  <URL> (723)
http://www.selleckchem.com/products/l-arabinose.html

>  <CAS Number> (723)
87-72-9

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/07161817152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (724)
3823

>  <Formula> (724)
C11H12N2O2

>  <MolWeight> (724)
204.22518

>  <Item Name> (724)
L-Tryptophan

>  <Catalog Number> (724)
S3987

>  <Synonyms> (724)
N/A

>  <Target> (724)
Others

>  <Form> (724)
free base

>  <URL> (724)
http://www.selleckchem.com/products/l-tryptophan.html

>  <CAS Number> (724)
73-22-3

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (725)
3824

>  <Formula> (725)
C9H10N4O4

>  <MolWeight> (725)
238.2001

>  <Item Name> (725)
Theophylline-7-acetic acid

>  <Catalog Number> (725)
S3988

>  <Synonyms> (725)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (725)
adenosine receptor

>  <Form> (725)
free base

>  <URL> (725)
http://www.selleckchem.com/products/theophylline-7-acetic.html

>  <CAS Number> (725)
652-37-9

$$$$
S3989 L-Hisidine.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (726)
3825

>  <Formula> (726)
C6H9N3O2

>  <MolWeight> (726)
155.15456

>  <Item Name> (726)
L-Hisidine

>  <Catalog Number> (726)
S3989

>  <Synonyms> (726)
Glyoxaline-5-alanine

>  <Target> (726)
Others

>  <Form> (726)
free base

>  <URL> (726)
http://www.selleckchem.com/products/l-hisidine.html

>  <CAS Number> (726)
71-00-1

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (727)
3826

>  <Formula> (727)
C10H12O

>  <MolWeight> (727)
148.20168

>  <Item Name> (727)
Trans-Anethole

>  <Catalog Number> (727)
S3990

>  <Synonyms> (727)
4-Propenylanisole

>  <Target> (727)
Others

>  <Form> (727)
free base

>  <URL> (727)
http://www.selleckchem.com/products/trans-tnethole.html

>  <CAS Number> (727)
4180-23-8

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (728)
3827

>  <Formula> (728)
C9H12O2

>  <MolWeight> (728)
152.19038

>  <Item Name> (728)
Ketoisophorone

>  <Catalog Number> (728)
S3991

>  <Synonyms> (728)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (728)
Others

>  <Form> (728)
free base

>  <URL> (728)
http://www.selleckchem.com/products/ketoisophorone.html

>  <CAS Number> (728)
1125-21-9

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/07161817152D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (729)
3828

>  <Formula> (729)
C12H26O13

>  <MolWeight> (729)
378.32704

>  <Item Name> (729)
D-(+)-Trehalose dihydrate

>  <Catalog Number> (729)
S3992

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
dihydrate

>  <URL> (729)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

>  <CAS Number> (729)
6138-23-4

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/07161817152D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (730)
3829

>  <Formula> (730)
C10H12O4

>  <MolWeight> (730)
196.19988

>  <Item Name> (730)
Ethyl Vanillate

>  <Catalog Number> (730)
S3993

>  <Synonyms> (730)
Bourbonal, Ethylprotal

>  <Target> (730)
Others

>  <Form> (730)
free base

>  <URL> (730)
http://www.selleckchem.com/products/ethylvanillate.html

>  <CAS Number> (730)
617-05-0

$$$$
S3994 Methyl Cholate.cdx
csChFnd80/07161817152D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.0724    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    4.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6154    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8547    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    5.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0724    5.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2790    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4302    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    6.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    7.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8820    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465    8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1919    7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    9.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    4.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (731)
3830

>  <Formula> (731)
C25H42O5

>  <MolWeight> (731)
422.59798

>  <Item Name> (731)
Methyl Cholate

>  <Catalog Number> (731)
S3994

>  <Synonyms> (731)
Cholic acid methyl ester

>  <Target> (731)
Others

>  <Form> (731)
free base

>  <URL> (731)
http://www.selleckchem.com/products/methyl-cholate.html

>  <CAS Number> (731)
1448-36-8

$$$$
S3995 Guaiazulene.cdx
csChFnd80/07161817152D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (732)
3831

>  <Formula> (732)
C15H18

>  <MolWeight> (732)
198.30342

>  <Item Name> (732)
Guaiazulene

>  <Catalog Number> (732)
S3995

>  <Synonyms> (732)
azulon, Vetivazulen

>  <Target> (732)
Others

>  <Form> (732)
free base

>  <URL> (732)
http://www.selleckchem.com/products/guaiazulene.html

>  <CAS Number> (732)
489-84-9

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (733)
3832

>  <Formula> (733)
C8H14O2S2

>  <MolWeight> (733)
206.32556

>  <Item Name> (733)
Thioctic acid

>  <Catalog Number> (733)
S3996

>  <Synonyms> (733)
DL-¦Á-Lipoic Acid

>  <Target> (733)
Others

>  <Form> (733)
free base

>  <URL> (733)
http://www.selleckchem.com/products/thioctic-acid.html

>  <CAS Number> (733)
1077-28-7

$$$$
S3997 Oxaceprol.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (734)
3833

>  <Formula> (734)
C7H11NO4

>  <MolWeight> (734)
173.16654

>  <Item Name> (734)
Oxaceprol

>  <Catalog Number> (734)
S3997

>  <Synonyms> (734)
N-acetyl-L-hydroxyproline

>  <Target> (734)
Others

>  <Form> (734)
free base

>  <URL> (734)
http://www.selleckchem.com/products/oxaceprol.html

>  <CAS Number> (734)
33996-33-7

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (735)
3834

>  <Formula> (735)
C8H14O2S2

>  <MolWeight> (735)
206.32556

>  <Item Name> (735)
(+)-¦Á-Lipoic acid

>  <Catalog Number> (735)
S3998

>  <Synonyms> (735)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (735)
Others

>  <Form> (735)
free base

>  <URL> (735)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

>  <CAS Number> (735)
1200-22-2

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (736)
3835

>  <Formula> (736)
C15H18O3

>  <MolWeight> (736)
246.30162

>  <Item Name> (736)
¦Á-santonin

>  <Catalog Number> (736)
S3999

>  <Synonyms> (736)
N/A

>  <Target> (736)
Others

>  <Form> (736)
free base

>  <URL> (736)
http://www.selleckchem.com/products/alpha-santonin.html

>  <CAS Number> (736)
481-06-1

$$$$
S4927 Cyclen.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.4289    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (737)
3840

>  <Formula> (737)
C8H20N4

>  <MolWeight> (737)
172.2712

>  <Item Name> (737)
Cyclen

>  <Catalog Number> (737)
S4927

>  <Synonyms> (737)
1,4,7,10-tetraazacyclododecane

>  <Target> (737)
Others

>  <Form> (737)
free base

>  <URL> (737)
http://www.selleckchem.com/products/cyclen.html

>  <CAS Number> (737)
294-90-6

$$$$
S3879 kaempferide.cdx
csChFnd80/07161817152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (738)
3848

>  <Formula> (738)
C16H12O6

>  <MolWeight> (738)
300.26288

>  <Item Name> (738)
kaempferide

>  <Catalog Number> (738)
S3879

>  <Synonyms> (738)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (738)
Others

>  <Form> (738)
free base

>  <URL> (738)
http://selleckchem.com/products/kaempferide.html

>  <CAS Number> (738)
491-54-3
491-54-3

$$$$
S4978 Azathramycin.cdx
csChFnd80/07161817152D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0240    6.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8110    5.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8966    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    8.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2370    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4706    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3102   11.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3226    7.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240   10.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8966    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8110    9.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4574    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3226    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   12.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   11.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1 10  1  6  0  0  0
 17  1  1  0  0  0  0
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 22  2  1  0  0  0  0
  2 52  1  1  0  0  0
  3  5  1  0  0  0  0
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 27  3  2  0  0  0  0
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 37  4  1  0  0  0  0
 14  4  1  0  0  0  0
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 12  6  1  0  0  0  0
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 13  7  1  0  0  0  0
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 19  9  1  0  0  0  0
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 41 11  1  0  0  0  0
 20 11  1  0  0  0  0
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 29 13  1  0  0  0  0
 13 32  1  1  0  0  0
 42 13  1  0  0  0  0
 14 25  1  0  0  0  0
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 15 22  1  1  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
 19 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
 25 47  1  1  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 39 29  1  0  0  0  0
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 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (739)
3851

>  <Formula> (739)
C37H70N2O12

>  <MolWeight> (739)
734.9579

>  <Item Name> (739)
Azathramycin

>  <Catalog Number> (739)
S4978

>  <Synonyms> (739)
Azaerythromycin A, Azaerythromycin

>  <Target> (739)
Anti-infection

>  <URL> (739)
http://selleckchem.com/products/azathramycin.html

>  <CAS Number> (739)
76801-85-9

$$$$
S4980 Anamorelin.cdx
csChFnd80/07161817152D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (740)
3852

>  <Formula> (740)
C31H42N6O3

>  <MolWeight> (740)
546.70358

>  <Item Name> (740)
Anamorelin

>  <Catalog Number> (740)
S4980

>  <Synonyms> (740)
ONO-7643, RC-1291, ST-1291

>  <Target> (740)
Others

>  <Form> (740)
free base

>  <URL> (740)
http://selleckchem.com/products/anamorelin.html

>  <CAS Number> (740)
249921-19-5

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/07161817152D

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    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (741)
3853

>  <Formula> (741)
C30H50O5

>  <MolWeight> (741)
490.715

>  <Item Name> (741)
Cyclogalegenol

>  <Catalog Number> (741)
S4981

>  <Synonyms> (741)
Astramembrangenin, Cyclosieversigenin

>  <Target> (741)
Telomerase

>  <URL> (741)
http://selleckchem.com/products/cyclogalegenol.html

>  <CAS Number> (741)
78574-94-4

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07161817152D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (742)
3855

>  <Formula> (742)
C27H33NO10S

>  <MolWeight> (742)
563.61662

>  <Item Name> (742)
Thiocolchicoside

>  <Catalog Number> (742)
S5049

>  <Synonyms> (742)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (742)
GABA Receptor

>  <URL> (742)
http://selleckchem.com/products/thiocolchicoside.html

>  <CAS Number> (742)
602-41-5

$$$$
S3843 Madecassoside.cdx
csChFnd80/07161817152D

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    3.6773   12.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   11.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   11.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 68  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
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 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
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 30 37  1  1  0  0  0
 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  6  0  0  0
 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
 40 69  1  6  0  0  0
 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (743)
3858

>  <Formula> (743)
C48H78O20

>  <MolWeight> (743)
975.12092

>  <Item Name> (743)
Madecassoside

>  <Catalog Number> (743)
S3843

>  <Synonyms> (743)
Asiaticoside A

>  <Target> (743)
Others

>  <Form> (743)
free base
free base
free bas

>  <URL> (743)
http://selleckchem.com/products/madecassoside.html

>  <CAS Number> (743)
34540-22-2

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/07161817152D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1941    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    9.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3989    7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (744)
3862

>  <Formula> (744)
C32H51NO8S

>  <MolWeight> (744)
609.81424

>  <Item Name> (744)
Tiamulin fumarate

>  <Catalog Number> (744)
S4988

>  <Synonyms> (744)
N/A

>  <Target> (744)
Others

>  <Form> (744)
fumarate

>  <URL> (744)
http://selleckchem.com/products/tiamulin-fumarate.html

>  <CAS Number> (744)
55297-96-6

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/07161817152D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (745)
3863

>  <Formula> (745)
C2H5NO3R

>  <MolWeight> (745)
91.066

>  <Item Name> (745)
AOA hemihydrochloride

>  <Catalog Number> (745)
S4989

>  <Synonyms> (745)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (745)
Transferase

>  <Form> (745)
hemihydrochloride

>  <URL> (745)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

>  <CAS Number> (745)
2921-14-4

$$$$
S4990 TBHQ.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (746)
3864

>  <Formula> (746)
C10H14O2

>  <MolWeight> (746)
166.21696

>  <Item Name> (746)
TBHQ

>  <Catalog Number> (746)
S4990

>  <Synonyms> (746)
Tert-butylhydroquinone

>  <Target> (746)
Nrf2

>  <Form> (746)
free base

>  <URL> (746)
http://selleckchem.com/products/tbhq.html

>  <CAS Number> (746)
1948-33-0

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/07161817152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (747)
3867

>  <Formula> (747)
C8H12N6O4S

>  <MolWeight> (747)
288.28368

>  <Item Name> (747)
Dihydralazine sulphate

>  <Catalog Number> (747)
S5030

>  <Synonyms> (747)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (747)
Others

>  <URL> (747)
http://selleckchem.com/products/dihydralazine-sulphate.html

>  <CAS Number> (747)
7327-87-9

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/07161817152D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.0419    4.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8015    4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    2.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2024    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0419    0.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   10.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (748)
3871

>  <Formula> (748)
C30H40NO7R2

>  <MolWeight> (748)
526.6411

>  <Item Name> (748)
Milbemycin Oxime

>  <Catalog Number> (748)
S5055

>  <Synonyms> (748)
N/A

>  <Target> (748)
Anti-infection

>  <URL> (748)
http://selleckchem.com/products/milbemycin-oxime.html

>  <CAS Number> (748)
129496-10-2

$$$$
S5083 Lentinan.cdx
csChFnd80/07161817152D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (749)
3877

>  <Formula> (749)
C42H70O35R2

>  <MolWeight> (749)
1134.9842

>  <Item Name> (749)
Lentinan

>  <Catalog Number> (749)
S5083

>  <Synonyms> (749)
A823605, Bromoduline

>  <Target> (749)
Immunology & Inflammation related

>  <URL> (749)
http://selleckchem.com/products/lentinan.html

>  <CAS Number> (749)
37339-90-5

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (750)
3879

>  <Formula> (750)
C8H8O2

>  <MolWeight> (750)
136.14792

>  <Item Name> (750)
p-Anisaldehyde

>  <Catalog Number> (750)
S5086

>  <Synonyms> (750)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (750)
Anti-infection

>  <Form> (750)
free base

>  <URL> (750)
http://selleckchem.com/products/p-anisaldehyde.html

>  <CAS Number> (750)
123-11-5

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/07161817152D

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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (751)
3880

>  <Formula> (751)
C10H12O

>  <MolWeight> (751)
148.20168

>  <Item Name> (751)
4-Isopropylbenzaldehyde

>  <Catalog Number> (751)
S5089

>  <Synonyms> (751)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (751)
Others

>  <Form> (751)
free base

>  <URL> (751)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

>  <CAS Number> (751)
122-03-2

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (752)
3881

>  <Formula> (752)
C10H14O

>  <MolWeight> (752)
150.21756

>  <Item Name> (752)
4-Isopropylbenzyl Alcohol

>  <Catalog Number> (752)
S5090

>  <Synonyms> (752)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (752)
Others

>  <Form> (752)
free base

>  <URL> (752)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

>  <CAS Number> (752)
536-60-7

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/07161817152D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (753)
3882

>  <Formula> (753)
C12H20O2

>  <MolWeight> (753)
196.286

>  <Item Name> (753)
Geranyl acetate

>  <Catalog Number> (753)
S5091

>  <Synonyms> (753)
Geraniol acetate, Geranyl ethanoate

>  <Target> (753)
Others

>  <Form> (753)
free base

>  <URL> (753)
http://selleckchem.com/products/geranyl-acetate.html

>  <CAS Number> (753)
105-87-3

$$$$
S3776 Sophoricoside.cdx
csChFnd80/07161817152D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (754)
3899

>  <Formula> (754)
C21H20O10

>  <MolWeight> (754)
432.3775

>  <Item Name> (754)
Sophoricoside

>  <Catalog Number> (754)
S3776

>  <Synonyms> (754)
N/A

>  <Target> (754)
Immunology & Inflammation related

>  <URL> (754)
http://selleckchem.com/products/sophoricoside.html

>  <CAS Number> (754)
152-95-4

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/07161817152D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    4.6321   10.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   11.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   11.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   18.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   15.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   17.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   13.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    9.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   18.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   15.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   17.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   16.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   18.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    8.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   13.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9583    9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   19.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   17.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5768   15.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   10.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7828    6.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0329   12.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   16.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   19.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2567    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9443   11.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6713   10.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0950    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253   18.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2566    7.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0860    3.4085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2389    2.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5525    3.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4122    1.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5198    4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724    5.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   13.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 93  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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M  END
>  <Mol_ID> (755)
3905

>  <Formula> (755)
C63H91CoN13O14P

>  <MolWeight> (755)
1344.382301

>  <Item Name> (755)
Methylcobalamin

>  <Catalog Number> (755)
S4994

>  <Synonyms> (755)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (755)
Vitamin

>  <Form> (755)
inner salt

>  <URL> (755)
http://selleckchem.com/products/methylcobalamin.html

>  <CAS Number> (755)
13422-55-4

$$$$
S5045 Nomilin.cdx
csChFnd80/07161817152D

 39 44  0  0  0  0  0  0  0  0999 V2000
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 25 38  1  0  0  0  0
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M  END
>  <Mol_ID> (756)
3908

>  <Formula> (756)
C28H34O9

>  <MolWeight> (756)
514.56416

>  <Item Name> (756)
Nomilin

>  <Catalog Number> (756)
S5045

>  <Synonyms> (756)
N/A

>  <Target> (756)
Others

>  <Form> (756)
free base

>  <URL> (756)
http://selleckchem.com/products/nomilin.html

>  <CAS Number> (756)
1063-77-0

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/07161817152D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 11  4  1  0  0  0  0
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 16  5  1  0  0  0  0
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 22  6  1  0  0  0  0
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 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
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M  END
>  <Mol_ID> (757)
3910

>  <Formula> (757)
C22H24ClFN4

>  <MolWeight> (757)
398.9041632

>  <Item Name> (757)
Revaprazan Hydrochloride

>  <Catalog Number> (757)
S5058

>  <Synonyms> (757)
YH1885

>  <Target> (757)
Proton Pump

>  <URL> (757)
http://selleckchem.com/products/revaprazan-hydrochloride.html

>  <CAS Number> (757)
178307-42-1

$$$$
S5220 D-Pantethine.cdx
csChFnd80/07161817152D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (758)
3924

>  <Formula> (758)
C22H42N4O8S2

>  <MolWeight> (758)
554.72088

>  <Item Name> (758)
D-Pantethine

>  <Catalog Number> (758)
S5220

>  <Synonyms> (758)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (758)
Vitamin

>  <Form> (758)
free base

>  <URL> (758)
http://selleckchem.com/products/d-pantethine.html

>  <CAS Number> (758)
16816-67-4

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/07161817152D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (759)
3927

>  <Formula> (759)
C19H14ClNO4

>  <MolWeight> (759)
355.77176

>  <Item Name> (759)
Coptisine chloride

>  <Catalog Number> (759)
S5249

>  <Synonyms> (759)
Q-100696, NSC-119754

>  <Target> (759)
Others

>  <Form> (759)
chloride 

>  <URL> (759)
http://selleckchem.com/products/coptisine-chloride.html

>  <CAS Number> (759)
6020-18-4

$$$$
S4932 Proxyphylline.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (760)
3942

>  <Formula> (760)
C10H14N4O3

>  <MolWeight> (760)
238.24316

>  <Item Name> (760)
Proxyphylline

>  <Catalog Number> (760)
S4932

>  <Synonyms> (760)
Monophylline, Spasmolysin

>  <Target> (760)
Adenosine Receptor

>  <Form> (760)
free base

>  <URL> (760)
http://selleckchem.com/products/proxyphylline.html

>  <CAS Number> (760)
603-00-9

$$$$
S4858 Tryptophol.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (761)
3952

>  <Formula> (761)
C10H11NO

>  <MolWeight> (761)
161.20044

>  <Item Name> (761)
Tryptophol

>  <Catalog Number> (761)
S4858

>  <Synonyms> (761)
Indole-3-ethanol

>  <Target> (761)
Others

>  <URL> (761)
http://selleckchem.com/products/tryptophol.html

>  <CAS Number> (761)
526-55-6

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5912    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (762)
3953

>  <Formula> (762)
C9H17NO

>  <MolWeight> (762)
155.23738

>  <Item Name> (762)
TriacetonaMine

>  <Catalog Number> (762)
S4859

>  <Synonyms> (762)
2,2,6,6-Tetramethyl-4-piperidinone; tempidon; tmpone; Odoratine; Vincubine

>  <Target> (762)
Others

>  <Form> (762)
free base

>  <URL> (762)
http://selleckchem.com/products/triacetonamine.html

>  <CAS Number> (762)
826-36-8

$$$$
S4862 Squalene.cdx
csChFnd80/07161817152D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (763)
3954

>  <Formula> (763)
C30H50

>  <MolWeight> (763)
410.718

>  <Item Name> (763)
Squalene

>  <Catalog Number> (763)
S4862

>  <Synonyms> (763)
Spinacene, Supraene, trans-Squalene

>  <Target> (763)
Others

>  <Form> (763)
free base

>  <URL> (763)
http://selleckchem.com/products/squalene.html

>  <CAS Number> (763)
 111-02-4

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (764)
3955

>  <Formula> (764)
C8H8O3

>  <MolWeight> (764)
152.14732

>  <Item Name> (764)
4-Hydroxyphenylacetic acid

>  <Catalog Number> (764)
S4863

>  <Synonyms> (764)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (764)
Others

>  <Form> (764)
free base

>  <URL> (764)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

>  <CAS Number> (764)
156-38-7

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (765)
3956

>  <Formula> (765)
C5H4O3

>  <MolWeight> (765)
112.08346

>  <Item Name> (765)
2-Furoic acid

>  <Catalog Number> (765)
S4864

>  <Synonyms> (765)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (765)
Others

>  <Form> (765)
free base

>  <URL> (765)
http://selleckchem.com/products/2-furoic-acid.html

>  <CAS Number> (765)
88-14-2

$$$$
S4892 Phenibut.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (766)
3961

>  <Formula> (766)
C10H13NO2

>  <MolWeight> (766)
179.21572

>  <Item Name> (766)
Phenibut

>  <Catalog Number> (766)
S4892

>  <Synonyms> (766)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (766)
GABA Receptor

>  <Form> (766)
free base

>  <URL> (766)
http://selleckchem.com/products/phenibut.html

>  <CAS Number> (766)
1078-21-3

$$$$
S4940 Maltol.cdx
csChFnd80/07161817152D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (767)
3962

>  <Formula> (767)
C6H6O3

>  <MolWeight> (767)
126.11004

>  <Item Name> (767)
Maltol

>  <Catalog Number> (767)
S4940

>  <Synonyms> (767)
Larixinic acid, Palatone, Veltol

>  <Target> (767)
Others

>  <URL> (767)
http://selleckchem.com/products/maltol.html

>  <CAS Number> (767)
118-71-8

$$$$
S4941 Farnesol.cdx
csChFnd80/07161817152D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (768)
3963

>  <Formula> (768)
C15H26O

>  <MolWeight> (768)
222.36634

>  <Item Name> (768)
Farnesol

>  <Catalog Number> (768)
S4941

>  <Synonyms> (768)
N/A

>  <Target> (768)
Others

>  <Form> (768)
free base

>  <URL> (768)
http://selleckchem.com/products/farnesol.html

>  <CAS Number> (768)
4602-84-0

$$$$
S4943 Isovanillin.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (769)
3964

>  <Formula> (769)
C8H8O3

>  <MolWeight> (769)
152.14732

>  <Item Name> (769)
Isovanillin

>  <Catalog Number> (769)
s4943

>  <Synonyms> (769)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (769)
Others

>  <Form> (769)
free base

>  <URL> (769)
http://selleckchem.com/products/lsovanillin.html

>  <CAS Number> (769)
621-59-0

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (770)
3965

>  <Formula> (770)
C9H18O2

>  <MolWeight> (770)
158.23802

>  <Item Name> (770)
Nonanoic acid

>  <Catalog Number> (770)
s4949

>  <Synonyms> (770)
pelargonic acid, Nonoic acid

>  <Target> (770)
Others

>  <Form> (770)
free base

>  <URL> (770)
http://selleckchem.com/products/nonanoic-acid.html

>  <CAS Number> (770)
112-05-0

$$$$
S4952 Fumaric acid.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (771)
3968

>  <Formula> (771)
C4H4O4

>  <MolWeight> (771)
116.07216

>  <Item Name> (771)
Fumaric acid

>  <Catalog Number> (771)
S4952

>  <Synonyms> (771)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (771)
Others

>  <Form> (771)
free base

>  <URL> (771)
http://selleckchem.com/products/fumaric-acid.html

>  <CAS Number> (771)
110-17-8

$$$$
S4953 Usnic acid.cdx
csChFnd80/07161817152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (772)
3969

>  <Formula> (772)
C18H16O7

>  <MolWeight> (772)
344.31544

>  <Item Name> (772)
Usnic acid

>  <Catalog Number> (772)
S4953

>  <Synonyms> (772)
Usniacin

>  <Target> (772)
Others

>  <Form> (772)
free base

>  <URL> (772)
http://selleckchem.com/products/usnic-acid.html

>  <CAS Number> (772)
125-46-2

$$$$
S4957 Linalool.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (773)
3970

>  <Formula> (773)
C10H18O

>  <MolWeight> (773)
154.24932

>  <Item Name> (773)
Linalool

>  <Catalog Number> (773)
S4957

>  <Synonyms> (773)
Phantol

>  <Target> (773)
NMDAR

>  <Form> (773)
free base

>  <URL> (773)
http://selleckchem.com/products/linalool.html

>  <CAS Number> (773)
78-70-6

$$$$
S4960 Jasmone.cdx
csChFnd80/07161817152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (774)
3971

>  <Formula> (774)
C11H16O

>  <MolWeight> (774)
164.24414

>  <Item Name> (774)
Jasmone

>  <Catalog Number> (774)
S4960

>  <Synonyms> (774)
N/A

>  <Target> (774)
Others

>  <URL> (774)
http://selleckchem.com/products/jasmone.html

>  <CAS Number> (774)
488-10-8

$$$$
S4969 Tropine.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (775)
3972

>  <Formula> (775)
C8H15NO

>  <MolWeight> (775)
141.2108

>  <Item Name> (775)
Tropine

>  <Catalog Number> (775)
S4969

>  <Synonyms> (775)
Pseudotropine, 3alpha-Tropanol

>  <Target> (775)
Others

>  <Form> (775)
free base

>  <URL> (775)
http://selleckchem.com/products/tropine.html

>  <CAS Number> (775)
120-29-6

$$$$
S4970 Nerol.cdx
csChFnd80/07161817152D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (776)
3973

>  <Formula> (776)
C10H18O

>  <MolWeight> (776)
154.24932

>  <Item Name> (776)
Nerol

>  <Catalog Number> (776)
S4970

>  <Synonyms> (776)
Cis-Geraniol, Neryl alcohol

>  <Target> (776)
Others

>  <Form> (776)
free base

>  <URL> (776)
http://selleckchem.com/products/nerol.html

>  <CAS Number> (776)
106-25-2

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/07161817152D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (777)
3978

>  <Formula> (777)
C32H40O8

>  <MolWeight> (777)
552.6552

>  <Item Name> (777)
Euphorbiasteroid

>  <Catalog Number> (777)
S3832

>  <Synonyms> (777)
Euphorbia factor L1

>  <Target> (777)
Others

>  <Form> (777)
free base

>  <URL> (777)
http://selleckchem.com/products/euphorbiasteroid.html

>  <CAS Number> (777)
28649-59-4

$$$$
S4830 Maltose.cdx
csChFnd80/07161817152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (778)
3989

>  <Formula> (778)
C12H22O11

>  <MolWeight> (778)
342.29648

>  <Item Name> (778)
Maltose

>  <Catalog Number> (778)
S4830

>  <Synonyms> (778)
maltobiose, malt sugar, Beta-maltose, D-Maltose

>  <Target> (778)
Others

>  <Form> (778)
free base

>  <URL> (778)
http://selleckchem.com/products/maltose.html

>  <CAS Number> (778)
 69-79-4

$$$$
S4841 Laurocapram.cdx
csChFnd80/07161817152D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0060    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1304    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5552    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (779)
3995

>  <Formula> (779)
C18H35NO

>  <MolWeight> (779)
281.4766

>  <Item Name> (779)
Laurocapram

>  <Catalog Number> (779)
S4841

>  <Synonyms> (779)
N-Dodecylcaprolactam, Azone, N-0252, N-Lauryl caprolactam, Tranzone

>  <Target> (779)
Others

>  <Form> (779)
free base

>  <URL> (779)
http://selleckchem.com/products/laurocapram.html

>  <CAS Number> (779)
59227-89-3

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/07161817152D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (780)
3996

>  <Formula> (780)
C9H7NO2

>  <MolWeight> (780)
161.15738

>  <Item Name> (780)
Indole-3-carboxylic acid

>  <Catalog Number> (780)
S4860

>  <Synonyms> (780)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (780)
Others

>  <URL> (780)
http://selleckchem.com/products/indole-carboxylic-acid.html

>  <CAS Number> (780)
771-50-6

$$$$
S4861 Oxindole.cdx
csChFnd80/07161817152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (781)
3997

>  <Formula> (781)
C8H7NO

>  <MolWeight> (781)
133.14728

>  <Item Name> (781)
Oxindole

>  <Catalog Number> (781)
S4861

>  <Synonyms> (781)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (781)
Others

>  <Form> (781)
free base

>  <URL> (781)
http://selleckchem.com/products/oxindole.html

>  <CAS Number> (781)
59-48-3

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/07161817152D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (782)
4003

>  <Formula> (782)
C10H13N5O

>  <MolWeight> (782)
219.24312

>  <Item Name> (782)
Trans-Zeatin

>  <Catalog Number> (782)
S4884

>  <Synonyms> (782)
(E)-Zeatin

>  <Target> (782)
Others

>  <URL> (782)
http://selleckchem.com/products/trans-zeatin.html

>  <CAS Number> (782)
1637-39-4

$$$$
S4893 Cytosine.cdx
csChFnd80/07161817152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (783)
4007

>  <Formula> (783)
C4H5N3O

>  <MolWeight> (783)
111.102

>  <Item Name> (783)
Cytosine

>  <Catalog Number> (783)
S4893

>  <Synonyms> (783)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (783)
Others

>  <Form> (783)
free base

>  <URL> (783)
http://selleckchem.com/products/cytosine.html

>  <CAS Number> (783)
71-30-7

$$$$
S4936 Antiarol.cdx
csChFnd80/07161817152D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (784)
4012

>  <Formula> (784)
C9H12O4

>  <MolWeight> (784)
184.18918

>  <Item Name> (784)
Antiarol

>  <Catalog Number> (784)
S4936

>  <Synonyms> (784)
3,4,5-trimethoxyphenol

>  <Target> (784)
Others

>  <Form> (784)
free base

>  <URL> (784)
http://selleckchem.com/products/antiarol.html

>  <CAS Number> (784)
642-71-7

$$$$
S4938 Cedrol.cdx
csChFnd80/07161817152D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (785)
4013

>  <Formula> (785)
C15H26O

>  <MolWeight> (785)
222.36634

>  <Item Name> (785)
Cedrol

>  <Catalog Number> (785)
S4938

>  <Synonyms> (785)
N/A

>  <Target> (785)
P450 (e.g. CYP17)

>  <Form> (785)
free base

>  <URL> (785)
http://selleckchem.com/products/cedrol.html

>  <CAS Number> (785)
77-53-2

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/07161817152D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (786)
4014

>  <Formula> (786)
C6H6O6

>  <MolWeight> (786)
174.10824

>  <Item Name> (786)
cis-Aconitic acid

>  <Catalog Number> (786)
S4939

>  <Synonyms> (786)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (786)
Others

>  <Form> (786)
free base

>  <URL> (786)
http://selleckchem.com/products/cis-aconitic-acid.html

>  <CAS Number> (786)
585-84-2

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/07161817152D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (787)
4016

>  <Formula> (787)
C7H6O4

>  <MolWeight> (787)
154.12014

>  <Item Name> (787)
2,3-Dihydroxybenzoic acid

>  <Catalog Number> (787)
S4946

>  <Synonyms> (787)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic a

>  <Target> (787)
Others

>  <Form> (787)
free base

>  <URL> (787)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

>  <CAS Number> (787)
303-38-8

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/07161817152D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (788)
4018

>  <Formula> (788)
C26H43NO6

>  <MolWeight> (788)
465.62272

>  <Item Name> (788)
Glycocholic acid

>  <Catalog Number> (788)
S4958

>  <Synonyms> (788)
cholylglycine, Glycocholate

>  <Target> (788)
Others

>  <Form> (788)
free base

>  <URL> (788)
http://selleckchem.com/products/glycocholic-acid.html

>  <CAS Number> (788)
475-31-0

$$$$
S4959 Skatole.cdx
csChFnd80/07161817152D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (789)
4019

>  <Formula> (789)
C9H9N

>  <MolWeight> (789)
131.17446

>  <Item Name> (789)
Skatole

>  <Catalog Number> (789)
S4959

>  <Synonyms> (789)
3-methylindole, Scatole

>  <Target> (789)
Anti-infection

>  <URL> (789)
http://selleckchem.com/products/skatole.html

>  <CAS Number> (789)
83-34-1

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/07161817152D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (790)
4020

>  <Formula> (790)
C12H14O5

>  <MolWeight> (790)
238.23656

>  <Item Name> (790)
3,4,5-Trimethoxycinnamic acid

>  <Catalog Number> (790)
S4961

>  <Synonyms> (790)
N/A

>  <Target> (790)
Others

>  <Form> (790)
free base

>  <URL> (790)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

>  <CAS Number> (790)
90-50-6

$$$$
S4963 Purpurin.cdx
csChFnd80/07161817152D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (791)
4022

>  <Formula> (791)
C14H8O5

>  <MolWeight> (791)
256.21032

>  <Item Name> (791)
Purpurin

>  <Catalog Number> (791)
S4963

>  <Synonyms> (791)
1,2,4-Trihydroxyanthraquinone; Hydroxylizaric acid; Verantin

>  <Target> (791)
Others

>  <Form> (791)
free base

>  <URL> (791)
http://selleckchem.com/products/purpurin.html

>  <CAS Number> (791)
81-54-9

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/07161817152D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (792)
4023

>  <Formula> (792)
C12H22O12

>  <MolWeight> (792)
358.29588

>  <Item Name> (792)
Lactobionic acid

>  <Catalog Number> (792)
S4964

>  <Synonyms> (792)
Galactosylgluconic acid

>  <Target> (792)
Others

>  <URL> (792)
http://selleckchem.com/products/lactobionic-acid.html

>  <CAS Number> (792)
96-82-2

$$$$
S4965 Helicin.cdx
csChFnd80/07161817152D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.2032    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6032    2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3031    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    3.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    1.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    4.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    2.4189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009    4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (793)
4024

>  <Formula> (793)
C13H16O7

>  <MolWeight> (793)
284.26194

>  <Item Name> (793)
Helecin

>  <Catalog Number> (793)
S4965

>  <Synonyms> (793)
Helicin

>  <Target> (793)
Others

>  <Form> (793)
free base

>  <URL> (793)
http://selleckchem.com/products/helicin.html

>  <CAS Number> (793)
618-65-5

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/07161817152D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (794)
4025

>  <Formula> (794)
C10H8O4

>  <MolWeight> (794)
192.16812

>  <Item Name> (794)
4-Methylesculetin

>  <Catalog Number> (794)
S4966

>  <Synonyms> (794)
N/A

>  <Target> (794)
Immunology & Inflammation related

>  <Form> (794)
free base

>  <URL> (794)
http://selleckchem.com/products/methylesculetin.html

>  <CAS Number> (794)
529-84-0

$$$$
S4975 Fimasartan.cdx
csChFnd80/07161817152D

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 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (795)
4028

>  <Formula> (795)
C27H31N7OS

>  <MolWeight> (795)
501.64634

>  <Item Name> (795)
Fimasartan

>  <Catalog Number> (795)
S4975

>  <Synonyms> (795)
Kanarb

>  <Target> (795)
RAAS

>  <Form> (795)
free base

>  <URL> (795)
http://selleckchem.com/products/fimasartan.html

>  <CAS Number> (795)
247257-48-3

$$$$
S4977 Efonidipine.cdx
csChFnd80/07161817152D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (796)
4029

>  <Formula> (796)
C34H38N3O7P

>  <MolWeight> (796)
631.655181

>  <Item Name> (796)
Efonidipine

>  <Catalog Number> (796)
S4977

>  <Synonyms> (796)
NZ-105

>  <Target> (796)
Calcium Channel

>  <Form> (796)
free base

>  <URL> (796)
http://selleckchem.com/products/efonidipine.html

>  <CAS Number> (796)
111011-63-3

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/07161817152D

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M  END
>  <Mol_ID> (797)
4036

>  <Formula> (797)
C12H14NNaO5S

>  <MolWeight> (797)
307.29803

>  <Item Name> (797)
Faropenem Sodium

>  <Catalog Number> (797)
S4847

>  <Synonyms> (797)
N/A

>  <Target> (797)
Anti-infection

>  <URL> (797)
http://selleckchem.com/products/faropenem-sodium.html

>  <CAS Number> (797)
122547-49-3

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/07161817152D

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   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (798)
4043

>  <Formula> (798)
C18H27NO3

>  <MolWeight> (798)
305.41188

>  <Item Name> (798)
Capsaicin

>  <Catalog Number> (798)
S1990

>  <Synonyms> (798)
Qutenza, Vanilloid

>  <Target> (798)
Others

>  <URL> (798)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

>  <CAS Number> (798)
404-86-4

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/07161817152D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (799)
4045

>  <Formula> (799)
C15H12O2

>  <MolWeight> (799)
224.25458

>  <Item Name> (799)
4'-Hydroxychalcone

>  <Catalog Number> (799)
S4937

>  <Synonyms> (799)
P-Cinnamoylphenol

>  <Target> (799)
Others

>  <Form> (799)
free base

>  <URL> (799)
http://selleckchem.com/products/hydroxychalcone.html

>  <CAS Number> (799)
2657-25-2

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/07161817152D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (800)
4046

>  <Formula> (800)
C8H20NO6P

>  <MolWeight> (800)
257.221261

>  <Item Name> (800)
Choline Glycerophosphate

>  <Catalog Number> (800)
S4972

>  <Synonyms> (800)
Glycerophosphorylcholine

>  <Target> (800)
Others

>  <URL> (800)
http://selleckchem.com/products/choline-glycerophosphate.html

>  <CAS Number> (800)
28319-77-9

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/07161817152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (801)
4047

>  <Formula> (801)
C11H12N4O3S

>  <MolWeight> (801)
280.30298

>  <Item Name> (801)
Sulfalene(SMPZ)

>  <Catalog Number> (801)
S4976

>  <Synonyms> (801)
Butadiene sulfone, 3-Sulfolene

>  <Target> (801)
Others

>  <Form> (801)
free base

>  <URL> (801)
http://selleckchem.com/products/sulfalene-smpz.html

>  <CAS Number> (801)
152-47-6

$$$$
S4982 2,2'5',2''-Terthiophene.cdx
csChFnd80/07161817152D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6077    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.9396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    0.8944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (802)
4048

>  <Formula> (802)
C12H8S3

>  <MolWeight> (802)
248.38692

>  <Item Name> (802)
2,2':5',2''-Terthiophene

>  <Catalog Number> (802)
S4982

>  <Synonyms> (802)
N/A

>  <Target> (802)
Others

>  <Form> (802)
free base

>  <URL> (802)
http://selleckchem.com/products/terthiophene.html

>  <CAS Number> (802)
1081-34-1

$$$$
S4983 Sorbic acid.cdx
csChFnd80/07161817152D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (803)
4049

>  <Formula> (803)
C6H8O2

>  <MolWeight> (803)
112.12652

>  <Item Name> (803)
Sorbic acid

>  <Catalog Number> (803)
S4983

>  <Synonyms> (803)
2,4-Hexadienoic acid

>  <Target> (803)
Others

>  <Form> (803)
free base

>  <URL> (803)
http://selleckchem.com/products/sorbic-acid.html

>  <CAS Number> (803)
110-44-1

$$$$
