Mrv1572004221605512D          

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M  END
> <DATABASE_ID>
CHEM019533

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCC(O)=O.CC(O)=NC1(CCN(CC[C@]2(CN(C(=O)CO2)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H32Cl2FN3O3.C4H6O4/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26;5-3(6)1-2-4(7)8/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38);1-2H2,(H,5,6)(H,7,8)/t31-;/m0./s1

> <INCHI_KEY>
XGCWGIQCKROJJU-YNMZEGNTSA-N

> <FORMULA>
C35H38Cl2FN3O7

> <MOLECULAR_WEIGHT>
702.6

> <EXACT_MASS>
701.2070841

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.351216962134124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl}-4-(3-fluorophenyl)piperidin-4-yl)ethanimidic acid; butanedioic acid

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
2.664150387608141

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.814838543544013

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.433841874566355

> <JCHEM_PKA_STRONGEST_BASIC>
9.364485938887912

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
155.25369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl}-4-(3-fluorophenyl)piperidin-4-yl)ethanimidic acid; succinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
SAR102779

> <CAS>
NOCAS_47387

> <SYNONYMS>
N-(1-{2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl}-4-(3-fluorophenyl)piperidin-4-yl)acetamide; butanedioic acid

$$$$