Mrv1572010221516522D          

 36 39  0  0  0  0            999 V2000
    0.8694    1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    0.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -2.2802    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    2.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.4518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6492    0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5412    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    0.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1640    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 21  1  1  1  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB09227

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1

> <INCHI_KEY>
VXMOONUMYLCFJD-DHLKQENFSA-N

> <FORMULA>
C27H29N3O6

> <MOLECULAR_WEIGHT>
491.544

> <EXACT_MASS>
491.205635666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02808281067383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5068137870000005

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.466343335737914

> <JCHEM_PKA_STRONGEST_BASIC>
7.90781957047579

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
136.35879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyress

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Barnidipine

> <SYNONYMS>
Barnidipine; Barnidipino; Mepirodipine

> <SALTS>
Barnidipine hydrochloride

$$$$