16727385
  -OEChem-04252405482D

 30 32  0     0  0  0  0  0  0999 V2000
    4.6660    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16727385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIQAAAADAqBmCAxwILAAACIAiVSUACCAAAlBwAIiAEAZsiIIDLBl5HEIQhokQJIyacYiICOgAAAAAAQABAAAAAAACAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chloroanilino)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chloroanilino)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-chloroanilino)-2<I>H</I>-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
3-(2-chloroanilino)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-chlorophenyl)amino]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chloroanilino)isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11ClN2O/c16-12-7-3-4-8-13(12)17-14-9-10-5-1-2-6-11(10)15(19)18-14/h1-9H,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GZQSASCGRJKNOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
270.0559907

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
270.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(NC2=O)NC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.0559907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  13  8
11  14  8
12  15  8
12  16  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
3  7  8
3  9  8
5  10  8
5  6  8
5  8  8
6  11  8
6  9  8
7  8  8

$$$$