121858
  -OEChem-07191914053D

 22 22  0     0  0  0  0  0  0999 V2000
    0.6574    3.6418    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.3306   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -1.8247    0.1516 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6178    0.2939   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.0615   -0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -1.7109    0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.8261   -0.0753 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1833    1.4215   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.4360   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.9614    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.3146    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.4010   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.0445    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    1.4644   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    1.8227   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.3390    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.9689    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154    1.2385    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    0.7954   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -3.0502    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    3.9532   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    0.2905   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DBMET02624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN1C(CO)=NC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

> <INCHI_KEY>
AEHPOYAOLCAMIU-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O4

> <MOLECULAR_WEIGHT>
187.155

> <EXACT_MASS>
187.059305782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.757557283278125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.2765582706666667

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.433039424979654

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.77478807482718

> <JCHEM_PKA_STRONGEST_BASIC>
1.2692304554307712

> <JCHEM_POLAR_SURFACE_AREA>
104.1

> <JCHEM_REFRACTIVITY>
42.92269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymetronidazole

> <JCHEM_VEBER_RULE>
0

$$$$