16727377
  -OEChem-04242419302D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000    0.0241    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  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 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16727377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgBQAAABrAyBmAIzxoLABACIAiVSUACCCAAlIgQIiAEHbOiOJjLEtZuFMShs0RNY67eYyICOggAAEAAQEAAEAAAgACAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-bromo-3-(2-methoxyanilino)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-bromo-3-(2-methoxyanilino)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-bromo-3-(2-methoxyanilino)-2<I>H</I>-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
6-bromo-3-(2-methoxyanilino)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-bromanyl-3-[(2-methoxyphenyl)amino]-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-bromo-3-(o-anisidino)isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13BrN2O2/c1-21-14-5-3-2-4-13(14)18-15-9-10-8-11(17)6-7-12(10)16(20)19-15/h2-9H,1H3,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BRQGBZKOHQRHQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
344.01604

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13BrN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1NC2=CC3=C(C=CC(=C3)Br)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1NC2=CC3=C(C=CC(=C3)Br)C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.01604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  14  8
11  17  8
12  15  8
13  16  8
14  18  8
15  16  8
17  19  8
18  20  8
19  20  8
4  10  8
4  8  8
6  12  8
6  7  8
6  9  8
7  10  8
7  13  8
8  9  8

$$$$