Mrv1652301121721432D          

 18 18  0  0  0  0            999 V2000
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7525    5.1777    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  END
> <DATABASE_ID>
DBSALT002123

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)\C=C\C1=CC=C(CN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O2.Na/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);/q;+1/p-1/b6-5+;

> <INCHI_KEY>
NCNYJCOBUTXCBR-IPZCTEOASA-M

> <FORMULA>
C13H11N2NaO2

> <MOLECULAR_WEIGHT>
250.233

> <EXACT_MASS>
250.07182188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.413622909632753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.1854363679880657

> <ALOGPS_LOGS>
-2.52

> <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>
57.95

> <JCHEM_REFRACTIVITY>
76.36110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002123

> <NAME>
Ozagrel Sodium

> <DRUG_DRUGBANK_ID>
DB12017

> <DRUG_NAME>
Ozagrel

> <CAS_NUMBER>
189224-26-8

> <UNII>
4X5577N3ET

$$$$