AL5
  Mrv0541 02241213232D          

 21 22  0  0  0  0            999 V2000
    1.3384    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    3.3920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    2.0820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.6300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07363

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

> <INCHI_KEY>
GUNRMHMEAWSZQE-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O4S3

> <MOLECULAR_WEIGHT>
346.446

> <EXACT_MASS>
346.011569016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0665322393595346

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51343140452836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.759311824

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.557266978069439

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169710608450933

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
80.34989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)

$$$$