672
  Mrv0541 02231214552D          

 17 17  0  0  0  0            999 V2000
    2.4751   -3.5063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00672

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=RKWGIWYCVPQPMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.057008511382723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.033540689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13ClN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorobenzene)sulfonyl]-3-propylurea

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.941390449333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
276.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.070932277227744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.32916679400861

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
65.43260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chlorobenzenesulfonyl)-3-propylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00672

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorpropamide

> <SYNONYMS>
Chlorpropamid; Chlorpropamide; Chlorpropamidum; Clorpropamida

> <BRANDS>
Abemide; Chloronase; Chlorpropamide; Dabinese; Diabeedol; Diabemide; Diabezin; Diabinese; Diabitex; Dibecon; Glycemin; Hypomide; Litangen; Propamide; Trane

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