644213
  -OEChem-10051721103D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.8410   -3.3811    0.5342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -1.5347   -1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.8004    0.0608 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0876    2.7682   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.1221    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    1.7600   -0.1918 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.7384   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    0.4654   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.7654   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.3337    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.5352   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.8722    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.5985    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8023    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.3989   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.2691    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.1898   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    1.4785    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    0.7489    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.3379   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.6950    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.5814    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -2.6770    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.1415   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    1.8427    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -0.7573   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    2.2094    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.9118   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB07863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNTSIBUQMRRYIU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$