Mrv1718001081813372D          

 29 31  0  0  0  0            999 V2000
    0.8744    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.2936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    2.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.4603    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6648    0.2062    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.9982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5444    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.9982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1649    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    0.9982    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 29  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
 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
M  CHG  3   5  -1   8   1   9  -1
M  END
> <DATABASE_ID>
DBMET01901

> <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]1CC[N-]C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N3O6/c1-11-16(19(24)28-3)18(13-5-4-6-14(9-13)23(26)27)17(12(2)22-11)20(25)29-15-7-8-21-10-15/h4-6,9,15,18,22H,7-8,10H2,1-3H3/q-1/t15-,18-/m0/s1

> <INCHI_KEY>
CNJGUPFEVCNZIF-YJBOKZPZSA-N

> <FORMULA>
C20H22N3O6

> <MOLECULAR_WEIGHT>
400.412

> <EXACT_MASS>
400.15140902

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.23815872336782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(4S)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyloxy]pyrrolidin-1-ide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.3992927323333344

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.46634787507591

> <JCHEM_PKA_STRONGEST_BASIC>
9.4001619020705

> <JCHEM_POLAR_SURFACE_AREA>
117.0

> <JCHEM_REFRACTIVITY>
105.85150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(4S)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyloxy]pyrrolidin-1-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01901

> <NAME>
M-1

$$$$