916
  Mrv1652305271900212D          

 12 12  0  0  0  0            999 V2000
    2.3876   -1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    1.3064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    0.7543    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
T3D4703

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NC=C(N1CCO)[N+]([O-])=O

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

> <INCHI_KEY>
VAOCPAMSLUNLGC-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O3

> <MOLECULAR_WEIGHT>
171.154

> <EXACT_MASS>
171.064391169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.865661408610908

> <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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.45931022466666654

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.4232507681049

> <JCHEM_PKA_STRONGEST_BASIC>
2.5709394271776644

> <JCHEM_POLAR_SURFACE_AREA>
81.19

> <JCHEM_REFRACTIVITY>
40.2163

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metronidazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4703

> <NAME>
Metronidazole

> <CAS>
443-48-1

> <SYNONYMS>
1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole; 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(beta-Hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-Oxyethyl)-2-methyl-5-nitroimidazole; 1-(β-ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(β-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(β-oxyethyl)-2-methyl-5-nitroimidazole; 2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole; 2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole; 2-methyl-5-nitroimidazole-1-ethanol; Acromona; Anabact; Arilin; Clont; Deflamon; Efloran; Elyzol; Entizol; Flagyl; Fossyol; Klion; Klont; Methronidazole; MetroCream; Metrogel; Metrogel-Vaginal; MetroLotion; Metrolyl; Metronidazol; Metronidazole Benzoate; Metronidazole in Plastic Container; Metronidazolo; Metronidazolum; Metrotop; Nalox; Nidagel; Noritate; Novonidazol; Orvagil; Protostat; Rosadan; Takimetol; Trichazole; Trichex; Trichopol; Tricowas B; Trikacide; Trikozol; Vagilen; Vagimid; Vandazole; Vertisal; Zadstat

> <TYPES>
Organic Compound; Amine; Drug; Anti-Infective Agent; Radiation-Sensitizing Agent; Metabolite; Antiprotozoal Agent; Household Toxin; Synthetic Compound

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