263366
  -OEChem-10051721023D

 27 28  0     0  0  0  0  0  0999 V2000
    0.5829   -2.8305   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    0.4308   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965   -0.6748    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.3474   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.9894    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.6423   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -0.5693    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.0224   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.6366    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.7478   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.6421   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.1030   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    0.5560    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.1863   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -2.5244    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -1.8771    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    2.5154   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -1.4222    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -0.2481   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    0.9258    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    2.6909   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.7242   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -0.3902   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    0.7810    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    0.1237    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -2.9771   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.3658   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  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
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$