Mrv0541 05041407592D          

 20 21  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  2  0  0  0  0
 11  2  1  0  0  0  0
  7 11  1  6  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
  5 19  1  6  0  0  0
  7 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04081

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)C[C@]([H])(NC)C2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1

> <INCHI_KEY>
PYXFWOIZPYXNRU-FSPLSTOPSA-N

> <FORMULA>
C9H14N2O4S3

> <MOLECULAR_WEIGHT>
310.413

> <EXACT_MASS>
310.011569016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35087453322153345

> <JCHEM_AVERAGE_POLARIZABILITY>
29.540481000775433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.47771890553418905

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.783703144902987

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.157963089475206

> <JCHEM_PKA_STRONGEST_BASIC>
6.859431092627011

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
67.7125

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04081

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

$$$$