Mrv1572004221604472D          

 20 20  0  0  0  0            999 V2000
   -0.4136    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.2699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    2.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002122

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(=C(\[H])C1=CC=C(CN2C=CN=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;

> <INCHI_KEY>
CWKFWBJJNNPGAM-IPZCTEOASA-N

> <FORMULA>
C13H13ClN2O2

> <MOLECULAR_WEIGHT>
264.71

> <EXACT_MASS>
264.0665554

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.883279891806442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid hydrochloride

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.1854363679880657

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212610907782144

> <JCHEM_PKA_STRONGEST_BASIC>
6.752133031777135

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
65.52400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ozagrel hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002122

> <NAME>
Ozagrel Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12017

> <DRUG_NAME>
Ozagrel

> <CAS_NUMBER>
78712-43-3

> <UNII>
W222U960HS

$$$$