Mrv1572010231512142D          

 43 47  0  0  0  0            999 V2000
    2.9045   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    2.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.4317    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.2568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  8  9  2  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 20 24  2  0  0  0  0
 11 12  2  0  0  0  0
 22 25  1  0  0  0  0
 12 13  1  0  0  0  0
  8 26  1  0  0  0  0
 13  8  1  0  0  0  0
 12 27  1  0  0  0  0
  4  7  1  0  0  0  0
 11 28  1  0  0  0  0
 10 14  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 35  1  0  0  0  0
  5  6  1  0  0  0  0
 28 36  2  0  0  0  0
  9 20  1  0  0  0  0
 35 37  1  0  0  0  0
  6  4  1  0  0  0  0
 35 38  2  0  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  2 43  1  0  0  0  0
M  CHG  2  35   1  37  -1
M  END
> <DATABASE_ID>
DB09230

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3

> <INCHI_KEY>
ZKFQEACEUNWPMT-UHFFFAOYSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.657

> <EXACT_MASS>
582.247834831

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.76202843942052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(diphenylmethyl)azetidin-3-yl] 5-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.573038494333335

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.965278555922463

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.876218641265307

> <JCHEM_PKA_STRONGEST_BASIC>
6.002134587263092

> <JCHEM_POLAR_SURFACE_AREA>
137.03

> <JCHEM_REFRACTIVITY>
172.06049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelnidipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09230

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azelnidipine

> <SYNONYMS>
Azelnidipine

> <INTERNATIONAL_BRANDS>
Azelnidipine Chemipha; Azelnidipine FFP; Azelnidipine JG; Azelnidipine KOG; Azelnidipine Nichi-Iko; Azelnidipine Tanabe; Azelnidipine TCK; Azelnidipine Teva; Azelnidipine Towa; Azelnidipine YD; Beiqi; Calblock; Rezaldas HD; Rezaltas LD

$$$$