3651377
  -OEChem-11042113503D

 66 68  0     0  0  0  0  0  0999 V2000
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    2.1835    2.5226    0.3221 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.2691    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -3.0144   -0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -0.7062   -0.5061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.0627   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.8432    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -1.0981   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.2739   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.2221   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    1.4802   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -2.1381   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    2.6199   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.6353    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    0.2314   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.9256   -2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.4592   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    0.0462   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6737   -1.9007   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.1912   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -2.6193   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    3.0258    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    3.7036    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    1.2730    2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8515   -2.6096    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -3.9611   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5087    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.7809    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.2888    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -2.6940   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4449    0.8594   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.7973   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    0.0426   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.8898   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -2.1523   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -1.3837   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.9116   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    3.3370   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299    1.0715   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    2.2223    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    3.2540    3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    3.9290    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    4.6896    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    3.4542    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.8016    3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.9547    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.3557    3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.4847    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$