9470
  -OEChem-08202023283D

 30 31  0     1  0  0  0  0  0999 V2000
   -1.0938   -2.1523   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -0.8531    0.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -1.0059    0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.0441    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0746   -0.1303    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.3215    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.3186    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -0.2852   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.2703    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.9946    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    0.3910   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509    1.0309   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    1.0833   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.6860   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -0.3859    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    0.9443   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -1.4732    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    0.7191    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.2510   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.8305    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    0.2992    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -0.7622   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -2.7358   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    1.4934    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.4224   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.5582   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.6953   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.7317   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -1.0078    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052    1.3933   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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  2  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 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNC1=NC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)

> <INCHI_KEY>
ZEAJXCPGHPJVNP-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.268

> <EXACT_MASS>
214.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0006393940485854

> <JCHEM_AVERAGE_POLARIZABILITY>
23.688655051356438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-2-[(pyridin-2-yl)amino]ethan-1-ol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9169472216666663

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.104113577948981

> <JCHEM_PKA_STRONGEST_BASIC>
6.611929339663191

> <JCHEM_POLAR_SURFACE_AREA>
45.15

> <JCHEM_REFRACTIVITY>
64.98349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$