Mrv0541 02231216072D          

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M  END
> <DATABASE_ID>
DB02331

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=C(S1)C1=CC2=C(O1)C=CC=C2)C(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m1/s1

> <INCHI_KEY>
InChIKey=YBULOUKTPCHXAL-XMMPIXPASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.03039692365657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
549.056834269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H21Cl2NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
7.542811976000001

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
550.452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415392326422483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.675560284575503

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
144.8783

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid

$$$$