Mrv1909 11242014572D          

 37 39  0  0  0  0            999 V2000
    6.1415   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -0.8057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2429   -0.8128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1120   -0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746    1.6145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3970    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    2.4251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2308    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14  6  1  0  0  0  0
  2 15  1  1  0  0  0
 16 15  1  0  0  0  0
  3 17  1  0  0  0  0
 17 16  1  0  0  0  0
  3 18  1  6  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  2  0  0  0  0
 25 24  1  0  0  0  0
 18 26  1  0  0  0  0
 26 25  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 17  2  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 16 37  2  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_ID>
DBSALT003073

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.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.ClH/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;1H/t22-,25-;/m0./s1

> <INCHI_KEY>
XEMPUKIZUCIZEY-YSCHMLPRSA-N

> <FORMULA>
C27H30ClN3O6

> <MOLECULAR_WEIGHT>
528.0

> <EXACT_MASS>
527.1823134

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9276305189056872

> <JCHEM_AVERAGE_POLARIZABILITY>
50.724575934971284

> <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 hydrochloride

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5068137870000005

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.96634333634204

> <JCHEM_PKA_STRONGEST_BASIC>
8.107819569871666

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
136.35880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminacrine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003073

> <NAME>
Barnidipine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09227

> <DRUG_NAME>
Barnidipine

> <CAS_NUMBER>
104757-53-1

> <UNII>
7LZ6R3AEM1

$$$$