SNH
  Mrv0541 02241214102D          

 28 30  0  0  0  0            999 V2000
    0.3360    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.2917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.9141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    3.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    4.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    5.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    4.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  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 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08556

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=CC=C(S1)C1=CC(NS(=O)(=O)C2=CC=C(C)C=C2C)=C(S1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)

> <INCHI_KEY>
CMHHNHDPPWDNAH-UHFFFAOYSA-N

> <FORMULA>
C19H17NO5S3

> <MOLECULAR_WEIGHT>
435.537

> <EXACT_MASS>
435.026884729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2365339141885934

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67931302894516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5'-acetyl-4-(2,4-dimethylbenzenesulfonamido)-[2,2'-bithiophene]-5-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.169384586666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.507811203829159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8044712808433827

> <JCHEM_PKA_STRONGEST_BASIC>
-7.816181576400538

> <JCHEM_POLAR_SURFACE_AREA>
100.53999999999999

> <JCHEM_REFRACTIVITY>
109.11580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID

$$$$