Mrv1572004061615492D          

 46 50  0  0  0  0            999 V2000
    0.6623   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    3.3404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9493    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -0.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.5154    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0913   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -2.1211    0.0000 H   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  1  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>
DB09239

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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/t33-/m0/s1

> <INCHI_KEY>
SVJMLYUFVDMUHP-XIFFEERXSA-N

> <FORMULA>
C36H39N3O6

> <MOLECULAR_WEIGHT>
609.723

> <EXACT_MASS>
609.283885988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.1540718920336

> <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 (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <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 (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niguldipine

> <SYNONYMS>
Niguldipine

> <SALTS>
Niguldipine hydrochloride

$$$$