Mrv1718010261720122D          

 61 63  0  0  1  0            999 V2000
   -5.0013   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -5.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2021   -3.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -3.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2867   -5.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -6.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -6.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  6  0  0  0
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 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 56 53  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 45 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01806

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1

> <INCHI_KEY>
VFBAJFAMXTVSQA-ZWKOTPCHSA-N

> <FORMULA>
C23H28ClN3O6S

> <MOLECULAR_WEIGHT>
510.0

> <EXACT_MASS>
509.1387345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.66025768206831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-(2-{4-[({[(1S,3R)-3-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2-methoxybenzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.331597515000001

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.704385014729699

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319972328652917

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3552091069648426

> <JCHEM_POLAR_SURFACE_AREA>
133.82999999999998

> <JCHEM_REFRACTIVITY>
128.606

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-{2-[4-({[(1S,3R)-3-hydroxycyclohexyl]carbamoyl}aminosulfonyl)phenyl]ethyl}-2-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01806

> <NAME>
3-cis-Hydroxycyclohexyl glyburide

> <UNII>
C30ZX476H9

$$$$