TPD
  Mrv0541 02231216362D          

 19 20  0  0  0  0            999 V2000
   -0.4288    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    3.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    2.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.2091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.3383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02986

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(S1)S(=O)(=O)NCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)

> <INCHI_KEY>
STOTVDLYLKWVJB-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O4S4

> <MOLECULAR_WEIGHT>
338.447

> <EXACT_MASS>
337.952339578

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09501048434624774

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94158901146946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-[(thiophen-2-yl)methyl]thiophene-2,5-disulfonamide

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.158771807666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.932735163178332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.040616224779578

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
72.19860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02986

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide

$$$$