127737
  -OEChem-10051722483D

 36 38  0     0  0  0  0  0  0999 V2000
   -6.5190    0.1769   -1.9827 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    2.0197    0.6660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.3630    0.4567 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    2.3188   -1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -3.5562   -0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -2.3287    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.5316    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -1.9797   -0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -1.0680   -0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    1.2114    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    2.5363    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.1698   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    3.0337    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -0.9870   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    0.1411    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.0710   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.0211   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -1.1196    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.3353   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.4169   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.4497    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    0.3059   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    1.1725    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340    1.1006    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.1601    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    2.4914    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    4.1087    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    2.8446    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    0.1979    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    0.0507   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.8920   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.4646   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -1.6236   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -1.0382   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.5575    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    1.7874    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C=C(NC(=O)NS(=O)(=O)C2=CC=C3OCCC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2N2O4S/c16-12-3-1-10(8-13(12)17)18-15(20)19-24(21,22)11-2-4-14-9(7-11)5-6-23-14/h1-4,7-8H,5-6H2,(H2,18,19,20)

> <INCHI_KEY>
VAMFSFIPDOODFH-UHFFFAOYSA-N

> <FORMULA>
C15H12Cl2N2O4S

> <MOLECULAR_WEIGHT>
387.23

> <EXACT_MASS>
385.9894834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05717361300293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-sulfonyl)urea

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.565890462333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.710826322413354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6037217233974026

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869354704944543

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
92.29599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-sulfonyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$