213037
  -OEChem-10051722533D

 54 57  0     0  0  0  0  0  0999 V2000
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    5.2595    2.3203   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.6385    2.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -2.7960   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6791    3.4489    1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -0.2226    0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -1.5731   -0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9654    1.0000    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.0804   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398    2.2067    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    1.1715   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.6706    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -1.0990    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.2110   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.6059    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -1.0664    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.1786   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -1.1855    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -0.2487    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -1.0446    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -2.2754   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -0.4073    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    2.3822   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -2.4341   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -1.5000   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    1.9844   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    2.1658   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    2.6961   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    1.1332    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    0.9188    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -0.9515   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    0.0345   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    3.1233    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.1409    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    1.0894   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    1.3284   -3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.6703    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -2.6596   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -0.6043    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.6023   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -1.9481   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$