Mrv1572004221605502D          

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M  END
> <DATABASE_ID>
CHEM019522

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(F)(F)F.COC1=CC(Cl)=C(OC)C=C1C1=C(CCC2CCCCC2)SC(N=C(O)C2=CC3=CC(C)=CC(C)=C3N2CC(O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36ClN3O5S.C2HF3O2/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);(H,6,7)

> <INCHI_KEY>
UJGBTZUTZSMGCO-UHFFFAOYSA-N

> <FORMULA>
C34H37ClF3N3O7S

> <MOLECULAR_WEIGHT>
724.19

> <EXACT_MASS>
723.1992839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98493786837598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}-5,7-dimethyl-1H-indol-1-yl)acetic acid; trifluoroacetic acid

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
9.341239172333333

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.908836857710557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.225981357540665

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6085225650000282

> <JCHEM_POLAR_SURFACE_AREA>
106.17000000000002

> <JCHEM_REFRACTIVITY>
166.8831

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]-C-hydroxycarbonimidoyl}-5,7-dimethylindol-1-yl)acetic acid; trifluoroacetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
SR146131

> <CAS>
221671-62-1

> <SYNONYMS>
2-(2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl}-5,7-dimethyl-1H-indol-1-yl)acetic acid; trifluoroacetic acid

$$$$