165412693
  -OEChem-08202403282D

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    2.0000   -3.6877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5301   -4.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622   -3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1282   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    3.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610    2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154    4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    3.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    2.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0239    3.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7773   -1.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -3.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6221   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8182    0.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
165412693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAABYAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADCzBmA4yBoNABACIAiFWUACCCAAkIAAIiIEODMgMZzKEtRuUMShl0hWIqYe46PyOwAABCAAYAACAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[(3-aminoazetidin-1-yl)methyl]-2,6-dimethoxy-phenyl]-7-fluoro-2-methyl-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(3-amino-1-azetidinyl)methyl]-2,6-dimethoxyphenyl]-7-fluoro-2-methyl-1-isoquinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[(3-aminoazetidin-1-yl)methyl]-2,6-dimethoxyphenyl]-7-fluoro-2-methylisoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
4-[4-[(3-aminoazetidin-1-yl)methyl]-2,6-dimethoxyphenyl]-7-fluoro-2-methylisoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(3-azanylazetidin-1-yl)methyl]-2,6-dimethoxy-phenyl]-7-fluoranyl-2-methyl-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[(3-aminoazetidin-1-yl)methyl]-2,6-dimethoxy-phenyl]-7-fluoro-2-methyl-isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24FN3O3/c1-25-12-18(16-5-4-14(23)8-17(16)22(25)27)21-19(28-2)6-13(7-20(21)29-3)9-26-10-15(24)11-26/h4-8,12,15H,9-11,24H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CFUSHHQUUUZFAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
397.18016980

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=C(C1=O)C=C(C=C2)F)C3=C(C=C(C=C3OC)CN4CC(C4)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=C(C1=O)C=C(C=C2)F)C3=C(C=C(C=C3OC)CN4CC(C4)N)OC

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.18016980

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
12  13  8
12  14  8
13  17  8
14  16  8
15  16  8
15  17  8
18  19  8
18  20  8
19  21  8
19  23  8
21  22  8
21  24  8
23  26  8
24  27  8
26  27  8
7  20  8
7  22  8

$$$$
