71940
  -OEChem-10061700193D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.8349   -1.6278    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.3699   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.8162    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.4844    0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.8559   -0.2104 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9292   -1.7720    0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3835   -1.5253    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.5250   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    0.7958   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    0.7032   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -2.5665   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.5759    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.6982    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    1.8132   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1649   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.8080    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -0.4200   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -1.7884   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.3490    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -2.4639    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -1.1382    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.8951   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.3770   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4043   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.3159    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -3.4779   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -2.8662   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.9776   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.7588   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    3.9816   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    3.1703   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.3462    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.2378    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    0.3494   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -1.8621   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.9921   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   -2.5695    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB13289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JOWRFSPJFXLGGY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC(=O)C1=C[N+](C)=C2CCCC(C)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9H,4-7H2,1-3H3/q+1

> <INCHI_KEY>
JOWRFSPJFXLGGY-UHFFFAOYSA-N

> <FORMULA>
C13H19N2O3

> <MOLECULAR_WEIGHT>
251.305

> <EXACT_MASS>
251.1390189

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.180314578870664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(ethoxycarbonyl)-1,6-dimethyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.390449043138413

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.273761712564035

> <JCHEM_POLAR_SURFACE_AREA>
49.620000000000005

> <JCHEM_REFRACTIVITY>
77.86510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(ethoxycarbonyl)-1,6-dimethyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$