Mrv1718006141818352D          

 47 50  0  0  0  0            999 V2000
    0.6687   -0.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    3.3441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9640    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -0.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -1.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    2.5219    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6756   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0923   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    3.6958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 32  1  0  0  0  0
  2 32  2  0  0  0  0
  3 40  1  0  0  0  0
  3 45  1  0  0  0  0
  4 40  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  8 46  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 33 36  2  0  0  0  0
 33 40  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DBSALT002716

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]N1C(C)=C([C@@H](C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCCN2CCC(CC2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O6.ClH/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29;/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3;1H/t33-;/m1./s1

> <INCHI_KEY>
MHOSUIMBPQVOEU-MGDILKBHSA-N

> <FORMULA>
C36H40ClN3O6

> <MOLECULAR_WEIGHT>
646.18

> <EXACT_MASS>
645.2605637

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91509011682427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.599138836333333

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.46884207546011

> <JCHEM_PKA_STRONGEST_BASIC>
9.588347299908476

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
185.8951

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002716

> <NAME>
Dexniguldipine hydrochloride

> <DRUG_DRUGBANK_ID>
DB14068

> <DRUG_NAME>
Dexniguldipine

> <CAS_NUMBER>
113145-70-3

> <UNII>
0642TZ1JZN

$$$$