GW9
  Mrv0541 02241213422D          

 19 20  0  0  0  0            999 V2000
    1.3288    1.3743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.9257    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.3382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    1.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  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
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_ID>
DB07863

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)

> <INCHI_KEY>
DNTSIBUQMRRYIU-UHFFFAOYSA-N

> <FORMULA>
C13H9ClN2O3

> <MOLECULAR_WEIGHT>
276.675

> <EXACT_MASS>
276.030169871

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3088359802521557e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
26.211543547093672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-nitro-N-phenylbenzamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.609159487333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.480319159797796

> <JCHEM_PKA_STRONGEST_BASIC>
-4.381161802251118

> <JCHEM_POLAR_SURFACE_AREA>
72.24

> <JCHEM_REFRACTIVITY>
72.71680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-chloro-5-nitro-N-phenylbenzamide

$$$$