12492
  -OEChem-10061700303D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.7526    1.8644    1.1048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.9674   -0.4331 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.8912   -1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -0.1076   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -1.8142   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -0.1012   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    0.3015    0.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740   -1.9335    0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.0860   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5235   -0.9192    1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2459    0.6864   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -1.3400    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.1363    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.8631   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -2.1909    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.1505   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.3402   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.4305   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    1.5499    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.0299   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    2.0104    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.2505    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.7604    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.3372    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    0.1088   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.5840   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -1.8898    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -2.0235   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.4665    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    0.4804    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    2.2894   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.2209   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    2.6984   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -2.7820    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.9582    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.8249    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    0.8665    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.3859   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.1866    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    2.9670    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.7601    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -2.9244    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  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 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CCC[C@@H](C)N1NC(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+

> <INCHI_KEY>
LBXHRAWDUMTPSE-AOOOYVTPSA-N

> <FORMULA>
C14H20ClN3O3S

> <MOLECULAR_WEIGHT>
345.84

> <EXACT_MASS>
345.0913904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92735791756881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.5867721943333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.757382009632984

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.85329996872671

> <JCHEM_PKA_STRONGEST_BASIC>
1.317248342127276

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
86.17209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopamide

> <JCHEM_VEBER_RULE>
0

$$$$