69303405
  -OEChem-05142414282D

 35 37  0     0  0  0  0  0  0999 V2000
    4.6660   -1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    2.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69303405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQAAAADAjBngQ8wJNIEACoAzV3VACCgCA1AiAI2CE4ZNgIIPLA1ZGEIQhglgDIyYcciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-[2-(2-pyridyl)ethyl]isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-[2-(2-pyridinyl)ethyl]-1-isoquinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-(2-pyridin-2-ylethyl)isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
5-amino-2-(2-pyridin-2-ylethyl)isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-(2-pyridin-2-ylethyl)isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-[2-(2-pyridyl)ethyl]isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O/c17-15-6-3-5-14-13(15)8-11-19(16(14)20)10-7-12-4-1-2-9-18-12/h1-6,8-9,11H,7,10,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
YNBQQGMOQXTWNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
265.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
265.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)CCN2C=CC3=C(C2=O)C=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)CCN2C=CC3=C(C2=O)C=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
59.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
12  15  8
13  17  8
14  16  8
15  16  8
17  18  8
18  20  8
19  20  8
2  10  8
2  9  8
4  13  8
4  19  8
7  14  8
7  8  8
7  9  8
8  11  8
8  12  8

$$$$