Mrv1909 02212016422D          

 15 17  0  0  0  0            999 V2000
   -1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
  4 11  2  0  0  0  0
 13 12  1  0  0  0  0
  5 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
  1 14  2  0  0  0  0
  9 10  2  0  0  0  0
 15  9  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03369

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03369

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Aminophenanthrene

> <SYNONYMS>
9-phenanthrenamine; 9-phenanthrylamine; phenanthren-9-amine; Phenanthren-9-ylamine

$$$$