B2Y
  Mrv0541 02241213252D          

 14 15  0  0  0  0            999 V2000
   -0.2468    1.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07412

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=C(C=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

> <INCHI_KEY>
YHXKXVFQHWJYOD-UHFFFAOYSA-N

> <FORMULA>
C13H13N

> <MOLECULAR_WEIGHT>
183.249

> <EXACT_MASS>
183.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965710605276393

> <JCHEM_AVERAGE_POLARIZABILITY>
21.22064846767897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[1,1'-biphenyl]-2-yl}methanamine

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.746239614

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.463348452504489

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
59.66760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-biphenyl-2-ylmethanamine

$$$$