Mrv1572004221604182D          

 51 56  0  0  0  0            999 V2000
   16.4328   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   18.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM017848

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCC1=CC=C(C=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,38-39,42H,21-26H2,1-3H3

> <INCHI_KEY>
OTTHUQAYARCXLP-UHFFFAOYSA-N

> <FORMULA>
C41H42N4O6

> <MOLECULAR_WEIGHT>
686.809

> <EXACT_MASS>
686.310435088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.68027585018848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{4-[4-(diphenylmethyl)piperazin-1-yl]phenyl}ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
7.292505346333336

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.471589149462012

> <JCHEM_PKA_STRONGEST_BASIC>
7.979747249791005

> <JCHEM_POLAR_SURFACE_AREA>
116.93

> <JCHEM_REFRACTIVITY>
200.90640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{4-[4-(diphenylmethyl)piperazin-1-yl]phenyl}ethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Watanidipine

> <CAS>
116308-55-5

$$$$