5EE
  Mrv0541 02241213152D          

 26 28  0  0  0  0            999 V2000
    0.8904   -1.3439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -0.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.6539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    4.3090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -0.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0897    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.1711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -1.2490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.8016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 10  1  6  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  1  0  0  0
 20 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07169

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=C(Cl)C(Cl)=C2)SC(=S)N(NS(=O)(=O)C2=CC=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1

> <INCHI_KEY>
GAOOBYJHWAKZKU-LLVKDONJSA-N

> <FORMULA>
C14H10Cl2N2O3S4

> <MOLECULAR_WEIGHT>
453.407

> <EXACT_MASS>
451.89513037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992588747816835

> <JCHEM_AVERAGE_POLARIZABILITY>
41.433345036403246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.011838766999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.378840753342294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8726578529993136

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
105.13460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

$$$$