9794203
  -OEChem-10051722363D

 29 30  0     1  0  0  0  0  0999 V2000
    1.4306    2.9154    0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.4952   -1.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    1.6950    0.3896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6000    1.7516   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.4561    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.6313   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.6637    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.4170   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.8340    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.8225    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.7419   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.8616    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -0.2161    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -1.4938   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -1.4057    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    1.7515    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    2.7143   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.6990   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    2.9658    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    3.7381    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -0.6481    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.2649   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.7656    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.6940    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.7744   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -2.7642   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -0.1081    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -2.4005   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -2.2378    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11889

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC=CC=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1

> <INCHI_KEY>
FWUQWDCOOWEXRY-ZDUSSCGKSA-N

> <FORMULA>
C13H14N2

> <MOLECULAR_WEIGHT>
198.269

> <EXACT_MASS>
198.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.811394434143168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-phenyl-2-(pyridin-2-yl)ethan-1-amine

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.9840666389999995

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.30584223728521

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
60.83450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-phenyl-2-(pyridin-2-yl)ethanamine

> <JCHEM_VEBER_RULE>
1

$$$$