617
  Mrv0541 02241213152D          

 21 22  0  0  0  0            999 V2000
   -1.9629    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -0.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    1.3371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1  4  1  0  0  0  0
  2 12  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07185

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
LXSDGQYDSDIUPN-UHFFFAOYSA-N

> <FORMULA>
C15H12ClNO4

> <MOLECULAR_WEIGHT>
305.713

> <EXACT_MASS>
305.045485584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996440683432588

> <JCHEM_AVERAGE_POLARIZABILITY>
29.947017672076473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-chlorophenoxy)acetamido]benzoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.6394873406666655

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.512691376752233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5552539437765796

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88484413994326

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
78.9441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID

$$$$