Mrv1909 08212003282D          

 16 17  0  0  0  0            999 V2000
   -1.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.8171    0.0000 C   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>
DB13414

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fenyramidol

> <SYNONYMS>
Feniramidol; Fenyramidol; Fenyramidolum; Phenyramidol

> <SALTS>
Phenyramidol hydrochloride

$$$$