Mrv0541 02231216222D          

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    0.5037   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -2.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1232   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02668

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27+,28-/m1/s1

> <INCHI_KEY>
InChIKey=CUFQBQOBLVLKRF-FPNNDXFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.16253754571841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
575.245391999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H37N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.226838830666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
575.718

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.550495068058247

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282049106437123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5410361619508545

> <JCHEM_POLAR_SURFACE_AREA>
118.97000000000001

> <JCHEM_REFRACTIVITY>
161.3356

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Je-2147, Ag1776, Kni-764

$$$$