Mrv1909 07022020082D          

 36 36  0  0  0  0            999 V2000
   -2.1025    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.3636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6780    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    0.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    2.7645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    3.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18 22  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 22 24  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 26 19  2  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
  2  4  2  0  0  0  0
 28 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002952

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=C(Cl)C=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m0./s1

> <INCHI_KEY>
TZNOWAJJWCGILX-HNUXRKMMSA-N

> <FORMULA>
C24H29ClN2O9

> <MOLECULAR_WEIGHT>
524.95

> <EXACT_MASS>
524.1561582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000014708552496

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09710251974071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.623332650913934

> <JCHEM_PKA_STRONGEST_BASIC>
9.445646907834757

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
108.63810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amlodipine besilate; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002952

> <NAME>
Levamlodipine maleate

> <DRUG_DRUGBANK_ID>
DB09237

> <DRUG_NAME>
Levamlodipine

> <CAS_NUMBER>
135969-53-8

> <UNII>
12WW9T2ITA

$$$$