Mrv1572004221605512D          

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M  END
> <DATABASE_ID>
CHEM019529

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN(CC1=CN=CC=C1)C(=O)C1=C(C(Cl)=CC=C1)[C@]1(C)C(=O)N(CC2=C(OC)C=C(OC)C=C2)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-8-7-15-36-18-21)31(39)25-9-6-10-27(35)30(25)33(2)26-16-23(34)12-14-28(26)38(32(33)40)20-22-11-13-24(41-3)17-29(22)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m1./s1

> <INCHI_KEY>
DRQOXZJWZHECAP-MGDILKBHSA-N

> <FORMULA>
C33H32Cl3N3O4

> <MOLECULAR_WEIGHT>
640.99

> <EXACT_MASS>
639.1458396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.9329317598126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-ethyl-N-[(pyridin-3-yl)methyl]benzamide hydrochloride

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.947741817999999

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.814359312969346

> <JCHEM_POLAR_SURFACE_AREA>
71.97000000000001

> <JCHEM_REFRACTIVITY>
164.97549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
SSR126768

> <CAS>
NOCAS_47379

> <SYNONYMS>
3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-ethyl-N-[(pyridin-3-yl)methyl]benzamide hydrochloride

$$$$