11885
  -OEChem-10051719463D

 26 28  0     0  0  0  0  0  0999 V2000
    2.5853    2.3805   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.9921   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.5571   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.9775    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.4550    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -1.3176    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    0.1657    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    2.3022    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -2.6420   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.8801   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    2.5401    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -2.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.6000    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -1.8518    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.9553   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    3.0341   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    2.7447   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  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 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  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  1  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>
DB01976

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC2=C1C=C1C=CC=CC1=C2

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

> <INCHI_KEY>
YUENFNPLGJCNRB-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>
0.0011841880017168383

> <JCHEM_AVERAGE_POLARIZABILITY>
22.006409079974663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracen-1-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.1232733753333335

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.073935247524587

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
63.658800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$