4316
  -OEChem-10051720173D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.7101    2.2215    0.5481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.1426    0.8599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -1.6346    0.1110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    3.2171   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    2.6279    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.3830    0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -2.3386   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -2.3630    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    1.0382    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -0.7060    0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    0.3443   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    1.2855   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -0.1124   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.3613   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    1.2885   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    0.3314   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.3768    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    0.7255   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -1.8033    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.2989   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.9655    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902   -0.4767   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.9964   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -0.5176   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    0.4383    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.9403   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.1618   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -2.0382    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    1.7138   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -2.7893    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    0.9997   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.1575    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -1.1470    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676    0.4369    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630   -0.2652   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   -0.9713    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03526

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LRRAIRJIZOLGPR-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$