Mrv1572010231512362D          

 33 34  0  0  0  0            999 V2000
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   -0.7913   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1108    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    1.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3137    1.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0261    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3847   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  6 12  2  0  0  0  0
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  9 13  1  0  0  0  0
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  6 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09236

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+

> <INCHI_KEY>
GKQPCPXONLDCMU-CCEZHUSRSA-N

> <FORMULA>
C26H33NO6

> <MOLECULAR_WEIGHT>
455.551

> <EXACT_MASS>
455.230787787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.7421774817729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.185153482666669

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.472693801249065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4243192556523665

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
129.9138

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lacidipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09236

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lacidipine

> <SYNONYMS>
Lacidipine; Lacidipino

> <INTERNATIONAL_BRANDS>
Caldine; Lacimen; Lacipil; Motens

$$$$