Mrv1909 05201915032D          

 38 41  0  0  1  0            999 V2000
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    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15242

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](OC1=CC(=CC=C1)N1C(C)=C(C(=O)C2=CC=C(OC)C=C2)C2=CC=C(OC(F)(F)F)C=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1

> <INCHI_KEY>
STWITCBWQHTJFJ-XMMPIXPASA-N

> <FORMULA>
C28H24F3NO6

> <MOLECULAR_WEIGHT>
527.496

> <EXACT_MASS>
527.155571986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.636378648538724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl]phenoxy}butanoic acid

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.297595684333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7764112360499484

> <JCHEM_PKA_STRONGEST_BASIC>
-4.495013311664737

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
138.96250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15242

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-0533

$$$$