AL9
  Mrv0541 02231217002D          

 22 23  0  0  0  0            999 V2000
    0.9552    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    4.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    3.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    3.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    3.6783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    2.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.9163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    0.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  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 21  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03526

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

> <INCHI_KEY>
LRRAIRJIZOLGPR-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O5S3

> <MOLECULAR_WEIGHT>
362.445

> <EXACT_MASS>
362.006483638

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06734448175146067

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3621969492056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.0882191689999998

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.528670414696126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.165590583042745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824794710990761

> <JCHEM_POLAR_SURFACE_AREA>
115.55999999999999

> <JCHEM_REFRACTIVITY>
81.77189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03526

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL5927

$$$$