Mrv1718001081813462D          

 29 31  0  0  0  0            999 V2000
    0.8744    1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -2.2935    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
   -1.2538    2.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.4602    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1649    2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    0.2062    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
 20  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  1  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 11 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
M  CHG  3   5  -1   8   1  29  -1
M  END
> <DATABASE_ID>
DBMET01900

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)O[C@H]2CC[N-]C2)=C(C)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N3O6/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/h4-6,9,15H,7-8,10H2,1-3H3/q-1/t15-/m0/s1

> <INCHI_KEY>
VGWABBFKKCZSLU-HNNXBMFYSA-N

> <FORMULA>
C20H20N3O6

> <MOLECULAR_WEIGHT>
398.396

> <EXACT_MASS>
398.135758956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20886364201614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1962756569999993

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.400156784929582

> <JCHEM_POLAR_SURFACE_AREA>
117.86

> <JCHEM_REFRACTIVITY>
103.28240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01900

> <NAME>
M-2

$$$$