6
  -OEChem-10051722353D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.7807   -1.8469   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.3619    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.6829   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.4204    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8887    1.6228   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    1.1330    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7240    0.3788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9871    0.2159   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.7276   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -1.1636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -1.5199    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -2.0315    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    1.8021   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -2.2262    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -3.1093    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <DATABASE_ID>
DB11831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

> <INCHI_KEY>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

> <FORMULA>
C6H3ClN2O4

> <MOLECULAR_WEIGHT>
202.552

> <EXACT_MASS>
201.978134301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.726781813685445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2,4-dinitrobenzene

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.457258871

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
45.5122

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$