6854
  -OEChem-02102015373D

 22 24  0     0  0  0  0  0  0999 V2000
    0.0000    1.6351    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.4768    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.4768    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.8546    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.8547    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.4903    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.4904    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.2258   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.1348   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -1.1348   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.2039   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.2040   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6458    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.5389    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -2.5390    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    2.2684   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    2.2683   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -1.9132   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -1.9132   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    0.4591   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.4591   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07301

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H

> <INCHI_KEY>
UJOBWOGCFQCDNV-UHFFFAOYSA-N

> <FORMULA>
C12H9N

> <MOLECULAR_WEIGHT>
167.2066

> <EXACT_MASS>
167.073499293

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0620216856902282e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81626700562974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-carbazole

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.0908856893333327

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.973866610582505

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
53.47220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
1

$$$$