D27
  Mrv0541 02241213322D          

 24 25  0  0  0  0            999 V2000
   71.7677    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0533    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.7677    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.3388    7.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   69.6243    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9099    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0520    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.1954    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0520    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7664    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0533    8.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.6243    6.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   67.4809    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7664    8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4822    8.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   67.4809    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3375    7.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.4822    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3375    8.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.0533    6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3375    6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.6230    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4822    6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.7677    6.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  2  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07615

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+

> <INCHI_KEY>
NZHGWWWHIYHZNX-CSKARUKUSA-N

> <FORMULA>
C18H17NO5

> <MOLECULAR_WEIGHT>
327.3313

> <EXACT_MASS>
327.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996430316439405

> <JCHEM_AVERAGE_POLARIZABILITY>
34.204410078585184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.5626285343333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.359298815013274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528402162392942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0491071535256444

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
91.5198

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07615

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tranilast

> <SYNONYMS>
N-(3,4-Dimethoxycinnamoyl)anthranilic acid; Tranilast; Tranilastum

> <INTERNATIONAL_BRANDS>
Rizaben

$$$$