Mrv1909 08212003302D          

 17 17  0  0  0  0            999 V2000
   -0.4852   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    0.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.8831    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002997

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O.ClH/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);1H

> <INCHI_KEY>
HYYDHUILGLWOOP-UHFFFAOYSA-N

> <FORMULA>
C13H15ClN2O

> <MOLECULAR_WEIGHT>
250.73

> <EXACT_MASS>
250.0872908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2903744650883073

> <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 hydrochloride

> <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

> <DRUGBANK_ID>
DBSALT002997

> <NAME>
Phenyramidol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13414

> <DRUG_NAME>
Fenyramidol

> <CAS_NUMBER>
326-43-2

> <UNII>
M574V6XQH7

$$$$