Mrv1652306031608172D          

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   -1.4087    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044476

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=C(COCCN2C(=O)C3=CC=CC=C3C2=O)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3

> <INCHI_KEY>
AHHPZGUFLGCZCF-UHFFFAOYSA-N

> <FORMULA>
C28H27ClN2O7

> <MOLECULAR_WEIGHT>
538.98

> <EXACT_MASS>
538.1506789

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.22437687309193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.178153421000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.123330996024148

> <JCHEM_PKA_STRONGEST_BASIC>
-4.167145859663717

> <JCHEM_POLAR_SURFACE_AREA>
111.24000000000002

> <JCHEM_REFRACTIVITY>
142.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxoisoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-ethyl 5-methyl 4-(2-chlorophenyl)-1,4-dihydro-2-[2-(1,3-dihydro-1,3-dioxo-(2H)isoindol-2-yl)-ethoxymethyl]-6-methyl-3,5-pyridinedicarboxylate

> <CAS>
88150-62-3

$$$$