6446788
  -OEChem-10061700193D

 32 32  0     0  0  0  0  0  0999 V2000
    3.7748   -0.1632   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    2.2661    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -2.1029    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.6537   -0.1406 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6960   -1.3906   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.6843    0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.2723    0.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.2028   -0.2230 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9791    0.0323    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    0.1687    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.6340    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -2.0802   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.0391    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.3698    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.4163   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -0.9090    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.8680   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.7975   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.0975   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -1.6845    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -2.5263   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.6286    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -2.1566   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    2.3036    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -1.2949    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -1.6740   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    2.3495   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    2.4158   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.9094   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -0.4092   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    0.5468   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    0.9193    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB13319

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C(=C\C1=NC=C(N1C)[N+]([O-])=O)\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+

> <INCHI_KEY>
GCHKUUOPYMFGEY-VMPITWQZSA-N

> <FORMULA>
C11H13N3O5

> <MOLECULAR_WEIGHT>
267.241

> <EXACT_MASS>
267.085520531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.71502785818558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylidene]-3-oxobutanoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1488271253333338

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.17322708773254

> <JCHEM_PKA_STRONGEST_BASIC>
1.3841638872497954

> <JCHEM_POLAR_SURFACE_AREA>
104.32999999999998

> <JCHEM_REFRACTIVITY>
65.03040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propenidazole

> <JCHEM_VEBER_RULE>
0

$$$$