Mrv1909 08172021002D          

 20 21  0  0  0  0            999 V2000
   -0.3216   -2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -2.0702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0667   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -3.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -2.6223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2778   -1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977    0.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
  5  6  2  0  0  0  0
 20 19  2  0  0  0  0
M  CHG  2   3   1   8  -1
M  END
> <DATABASE_ID>
DB15759

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(N1CCOC(=O)C1=CC=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

> <INCHI_KEY>
CUUCCLJJOWSASK-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O4

> <MOLECULAR_WEIGHT>
275.264

> <EXACT_MASS>
275.090605911

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018646700360356016

> <JCHEM_AVERAGE_POLARIZABILITY>
27.19809916354648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.035989624

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.270682981237365

> <JCHEM_POLAR_SURFACE_AREA>
87.26

> <JCHEM_REFRACTIVITY>
70.03830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metronidazole benzoate

> <SYNONYMS>
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl benzoate; Benzoyl metronidazole; Benzoylmetronidazole; Metronidazol benzoilo; Metronidazole benzoate

> <PRODUCTS>
Metronidazole Benzoate

$$$$