9543494
  -OEChem-10051721043D

 41 43  0     0  0  0  0  0  0999 V2000
    2.8650   -0.1465   -1.4051 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    2.6662    0.4985 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.1192   -1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.3574   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.6797    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    4.9343    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    1.0463   -0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -1.8700   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -1.5779   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    1.3869   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -1.7094    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    1.0134    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.4501   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.6311    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -2.5554   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.4049    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -2.8491    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -0.6659    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -3.6951    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -3.8419    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.2003    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.4205   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    3.8277    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -0.7897    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.1689   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.7741   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.3786   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329    1.7674   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.5882   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4784   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -2.9815    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -0.8703    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.6657    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    0.3309    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -4.4694    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -4.7298    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.2224    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.8868   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -1.2579    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -0.1490   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    4.5163    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 27  3  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC=C1S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(C=C1)C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)

> <INCHI_KEY>
RYXAHMSZLLIPRO-UHFFFAOYSA-N

> <FORMULA>
C19H14N2O4S2

> <MOLECULAR_WEIGHT>
398.455

> <EXACT_MASS>
398.039498326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2924158926209948

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53411088129663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.0448244073333335

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.382970235319252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82157033463145

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
102.7194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$