Mrv1652310211602432D          

 29 31  0  0  0  0            999 V2000
   -1.0085   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.8423    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -2.4577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -2.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -2.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -3.2827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4408   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -4.5467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0657   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -5.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -7.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -4.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12852

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC[C@H]1CC[C@@](CC1)(C1=C(F)C=CC(F)=C1)S(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+

> <INCHI_KEY>
XCGJIFAKUZNNOR-QCKZDCLWSA-N

> <FORMULA>
C21H21ClF2O4S

> <MOLECULAR_WEIGHT>
442.9

> <EXACT_MASS>
442.0817144

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.383300227916486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1s,4r)-4-(4-chlorobenzenesulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.462997584333333

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.530204065825756

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
105.98259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1s,4r)-4-(4-chlorobenzenesulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12852

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-0752

$$$$