170453212
  -OEChem-06232422032D

 79 84  0     0  0  0  0  0  0999 V2000
   11.1972    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -9.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    9.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    8.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    6.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3905    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    5.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    6.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    8.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  2  0  0  0  0
  4 36  2  0  0  0  0
  5 41  2  0  0  0  0
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  7 14  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 31  2  0  0  0  0
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  9 70  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 74  1  0  0  0  0
 11 43  1  0  0  0  0
 11 78  1  0  0  0  0
 11 79  1  0  0  0  0
 12 14  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 15  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 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
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 58  1  0  0  0  0
 21 26  2  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 60  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 27 31  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 38  2  0  0  0  0
 33 67  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
 35 68  1  0  0  0  0
 37 40  1  0  0  0  0
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 38 41  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  2  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 42 43  2  0  0  0  0
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 44 46  2  0  0  0  0
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 46 47  1  0  0  0  0
 46 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170453212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sYAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACBVAAAHwAYAAAADAjBmAwwwIPiAACoAyVyUACSAAAlAgAaiAE4dNgIYLLAlZGUIQhgngDIyYcYiMCOwAACAAAQACCAAAQAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(2-amino-4-fluoro-phenyl)-3-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-oxomethyl]-1-piperazinyl]methyl]phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-(2-amino-4-fluorophenyl)-3-[4-[[4-[2-fluoro-5-[(4-oxo-3<I>H</I>-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(2-azanyl-4-fluoranyl-phenyl)-3-[4-[[4-[2-fluoranyl-5-[(4-oxidanylidene-3H-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(2-amino-4-fluoro-phenyl)-3-[4-[[4-[2-fluoro-5-[(4-keto-3H-phthalazin-1-yl)methyl]benzoyl]piperazino]methyl]phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H32F2N6O3/c37-26-11-13-32(31(39)21-26)40-34(45)14-10-23-5-7-24(8-6-23)22-43-15-17-44(18-16-43)36(47)29-19-25(9-12-30(29)38)20-33-27-3-1-2-4-28(27)35(46)42-41-33/h1-14,19,21H,15-18,20,22,39H2,(H,40,45)(H,42,46)/b14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
PASQIMCZMIAMDH-GXDHUFHOSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
634.25039523

> <PUBCHEM_MOLECULAR_FORMULA>
C36H32F2N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
634.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=C(C=C2)C=CC(=O)NC3=C(C=C(C=C3)F)N)C(=O)C4=C(C=CC(=C4)CC5=NNC(=O)C6=CC=CC=C65)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=C(C=C2)/C=C/C(=O)NC3=C(C=C(C=C3)F)N)C(=O)C4=C(C=CC(=C4)CC5=NNC(=O)C6=CC=CC=C65)F

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.25039523

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  8
18  21  8
19  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  30  8
24  29  8
25  28  8
26  28  8
29  30  8
31  32  8
32  34  8
32  35  8
34  36  8
34  37  8
35  39  8
37  40  8
39  40  8
42  43  8
42  44  8
43  45  8
44  46  8
45  47  8
46  47  8
8  31  8
8  9  8
9  36  8

$$$$
