13695
  -OEChem-02212011423D

 26 28  0     0  0  0  0  0  0999 V2000
    1.5714    2.9376   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -0.6759    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.5253    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.4837    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    1.7516    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    1.8973    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -1.9261    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.6087    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.3702   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.9608   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -0.8762   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -1.4145    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -0.1292   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    2.8974    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -2.8602    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -2.6382    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    1.2276   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.9618   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -3.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -0.9487   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -2.2715    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609    0.0269   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.9317    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    3.8326    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  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 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03369

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2

> <INCHI_KEY>
KIHQWOBUUIPWAN-UHFFFAOYSA-N

> <FORMULA>
C14H11N

> <MOLECULAR_WEIGHT>
193.2438

> <EXACT_MASS>
193.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006320160086336526

> <JCHEM_AVERAGE_POLARIZABILITY>
21.857192284832028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthren-9-amine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.1232733753333335

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.801002646712703

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
63.658800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$