NN3
  Mrv0541 02241213592D          

 29 31  0  0  0  0            999 V2000
   -0.1515    3.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5629    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -0.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    3.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  1 10  1  0  0  0  0
  1 28  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  6 11  2  0  0  0  0
 12  6  1  6  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  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
M  END
> <DATABASE_ID>
DB08279

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CC[C@]([H])(CC1)C(=O)N(C(C)C)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17+

> <INCHI_KEY>
InChIKey=RZXQBIKGWSLVEK-WOVMCDHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.621001474240195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.171164425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)[(1s,4s)-4-methylcyclohexane]amido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.463322275000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
385.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.559983373506379

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0527330914644875

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
108.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{N-isopropyl[(1s,4s)-4-methylcyclohexane]amido}-5-phenylthiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

$$$$