8405
  -OEChem-10051720333D

 17 18  0     0  0  0  0  0  0999 V2000
    2.4384   -0.6888   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.7135    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.6966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    1.3887   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.4032    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    1.3992    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.6762   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.7167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.6604   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    2.4761   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.4908    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    2.4841    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    1.2095   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.2686   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    1.1557   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04329

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1=CC=C2C=NC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

> <INCHI_KEY>
AWJUIBRHMBBTKR-UHFFFAOYSA-N

> <FORMULA>
C9H7N

> <MOLECULAR_WEIGHT>
129.1586

> <EXACT_MASS>
129.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.017963031838546844

> <JCHEM_AVERAGE_POLARIZABILITY>
13.850365607593725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isoquinoline

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7450501456666665

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.262251802823965

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
40.351299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$