T2D
  Mrv0541 02241214112D          

 14 15  0  0  0  0            999 V2000
    0.1876   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -1.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -0.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08593

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CN(C2=CC=CC=C2)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)

> <INCHI_KEY>
LDCZCUKQWRZSDT-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3S

> <MOLECULAR_WEIGHT>
212.226

> <EXACT_MASS>
212.025562822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994045765570485

> <JCHEM_AVERAGE_POLARIZABILITY>
19.358447135091456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-1lambda6,2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.19605600899999998

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.864368200910773

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7849452843616107

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
49.4194

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE

$$$$