Mrv1909 02192017252D          

 17 18  0  0  0  0            999 V2000
    1.8972    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    1.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -0.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
  6  9  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03052

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

> <INCHI_KEY>
XQGZSYKGWHUSDH-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7618298585276879

> <JCHEM_AVERAGE_POLARIZABILITY>
23.30571162982973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.614602677301213

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357047483085419

> <JCHEM_PKA_STRONGEST_BASIC>
6.492790267399932

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
61.71790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03052

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dazoxiben

> <SYNONYMS>
Dazoxiben; Dazoxibene; Dazoxibenum

> <SALTS>
Dazoxiben hydrochloride

$$$$