Mrv1909 11042117502D          

 32 34  0  0  0  0            999 V2000
    3.4174   -2.1386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  8  2  1  0  0  0  0
  2 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  2  0  0  0  0
  7  5  1  0  0  0  0
  5  9  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 11  6  2  0  0  0  0
  8  7  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 11  1  0  0  0  0
 12 16  1  0  0  0  0
 18 13  1  0  0  0  0
 16 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 23  2  0  0  0  0
 24 18  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 23 28  1  0  0  0  0
 29 24  2  0  0  0  0
 28 32  2  0  0  0  0
 32 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16739

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC=C2N(CC3=CC=C(Cl)C=C3)C(CC(C)(C)C(O)=O)=C(SC(C)(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

> <INCHI_KEY>
QAOAOVKBIIKRNL-UHFFFAOYSA-N

> <FORMULA>
C27H34ClNO2S

> <MOLECULAR_WEIGHT>
472.08

> <EXACT_MASS>
471.1998782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.807231447520351e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
53.28356519141827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
8.185464910333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.419374186035325

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
137.37710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-isopropylindol-2-yl]-2,2-dimethylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MK-886

$$$$