Mrv0541 08221314242D          

 13 12  0  0  0  0            999 V2000
   -0.2921   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -0.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    1.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000362

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=NC=C(N1CCO)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H

> <INCHI_KEY>
FPTPAIQTXYFGJC-UHFFFAOYSA-N

> <FORMULA>
C6H10ClN3O3

> <MOLECULAR_WEIGHT>
207.615

> <EXACT_MASS>
207.041068908

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.425175197459376e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.808389141561612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol hydrochloride

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.45931022466666654

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.424324158701067

> <JCHEM_PKA_STRONGEST_BASIC>
2.8079367043177506

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
41.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000362

> <NAME>
Metronidazole hydrochloride

> <DRUG_DRUGBANK_ID>
DB00916

> <DRUG_NAME>
Metronidazole

> <CAS_NUMBER>
69198-10-3

> <UNII>
76JC1633UF

$$$$