4477
  -OEChem-10051721273D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.2079    2.7969    0.6947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    2.8903   -0.6560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.6467    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.9799   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.2380   -0.3545 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0191    0.8972    0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.1977    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.1311   -0.0821 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1603    0.1414    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700   -0.4380   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -0.8288   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.2696    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0755   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5463   -1.3587    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.0382   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.8759   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    1.1796    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.1657   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   -0.9655    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.2691   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.3484    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.1055    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -2.0009   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    1.6074   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    2.0704    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -2.1308   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -1.6777    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865    0.6407    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -2.7661    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB06803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

> <INCHI_KEY>
RJMUSRYZPJIFPJ-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl2N2O4

> <MOLECULAR_WEIGHT>
327.12

> <EXACT_MASS>
325.986112168

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.562344228196907

> <JCHEM_AVERAGE_POLARIZABILITY>
28.523896307931764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.9096388419999997

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.606567847570238

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.891130349290102

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43191620280918

> <JCHEM_POLAR_SURFACE_AREA>
92.47000000000001

> <JCHEM_REFRACTIVITY>
79.50250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$