Mrv0541 08221314502D          

 36 37  0  0  0  0            999 V2000
   -2.8987    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -2.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -2.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -0.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 12  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  2  0  0  0  0
 31 26  2  0  0  0  0
 32 29  2  0  0  0  0
 33 29  2  0  0  0  0
 34  4  1  0  0  0  0
 34 25  1  0  0  0  0
 35 14  1  0  0  0  0
 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000499

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H

> <INCHI_KEY>
AIKVCUNQWYTVTO-UHFFFAOYSA-N

> <FORMULA>
C26H30ClN3O6

> <MOLECULAR_WEIGHT>
515.986

> <EXACT_MASS>
515.182313414

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9256354734609666

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4982474970371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.558611921333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.97111498980655

> <JCHEM_PKA_STRONGEST_BASIC>
8.0950741727431

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
134.79639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000499

> <NAME>
Nicardipine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00622

> <DRUG_NAME>
Nicardipine

> <CAS_NUMBER>
54527-84-3

> <UNII>
K5BC5011K3

$$$$