70766
  -OEChem-10051720383D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.7362    2.2100    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.3344   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.8978    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.8489   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.8631    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    1.4193    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.1191   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.4720   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -1.2329    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.9682   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.9236    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    2.4896    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.1682   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -2.2233   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -2.2701    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    1.6706   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    2.4403   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.9611   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04605

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTVYNUOOZIKEEX-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

> <INCHI_KEY>
DTVYNUOOZIKEEX-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.1732

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.029385692798778274

> <JCHEM_AVERAGE_POLARIZABILITY>
15.210776645101674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isoquinolin-5-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.9161241916666668

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.483200447089391

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
45.051700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$