D3F
  Mrv0541 02241213322D          

 28 29  0  0  0  0            999 V2000
   -0.0728    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.1414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.6836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.0961    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.9836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -3.1586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -3.1586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.6836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.0961    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3562    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.9664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    3.4414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  4  17   1  18  -1  24   1  25  -1
M  END
> <DATABASE_ID>
DB07620

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=C(Cl)C=C1Cl)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

> <INCHI_KEY>
INAZPZCJNPPHGV-UHFFFAOYSA-N

> <FORMULA>
C14H7Cl2F3N2O6S

> <MOLECULAR_WEIGHT>
459.181

> <EXACT_MASS>
457.935396685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2463565965046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
5.407408062333333

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
120.42000000000002

> <JCHEM_REFRACTIVITY>
92.8557

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE

$$$$