Mrv1572004221606162D          

 35 38  0  0  0  0            999 V2000
   -9.1814    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    8.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    5.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    5.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    0.4764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    5.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    4.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    7.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    6.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    6.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    7.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054    1.9285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.2384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.9509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 21  2  0  0  0  0
 32 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  2  0  0  0  0
 35 16  1  0  0  0  0
 35 26  1  0  0  0  0
 35 30  2  0  0  0  0
 35 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12805

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(S1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)

> <INCHI_KEY>
PQHLRGARXNPFCF-UHFFFAOYSA-N

> <FORMULA>
C21H19Cl2N3O6S3

> <MOLECULAR_WEIGHT>
576.48

> <EXACT_MASS>
574.9813043

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
55.42516620769522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-(5-chlorothiophene-2-sulfonamido)-N-[4-(morpholine-4-sulfonyl)phenyl]benzamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7082016039999997

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.765875406910158

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.835618575087742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.847434577258921

> <JCHEM_POLAR_SURFACE_AREA>
121.87999999999998

> <JCHEM_REFRACTIVITY>
134.48469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ataciguat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12805

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ataciguat

> <SYNONYMS>
Ataciguat

$$$$