71815
  -OEChem-10051722533D

 24 24  0     1  0  0  0  0  0999 V2000
    2.5181   -0.1897   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663    1.6438   -0.3191 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8678    2.2365    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.4244    0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -2.2469   -0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    1.3434    0.0189 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0679    0.4192    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.9183   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0068   -1.7736    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.0051   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    1.7799    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -1.1432   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -2.5684    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.2067    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.2052    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.4937   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    2.1124   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    2.6623    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.2118    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -1.2383   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -2.4276   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -2.3561    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -3.6348    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.5672   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB12834

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)CN1C(C)=NC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3

> <INCHI_KEY>
KPQZUUQMTUIKBP-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O3

> <MOLECULAR_WEIGHT>
185.183

> <EXACT_MASS>
185.080041226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.56874438181771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.04273520000000014

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.158427567329909

> <JCHEM_PKA_STRONGEST_BASIC>
3.0849497376110038

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
45.6393

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secnidazole

> <JCHEM_VEBER_RULE>
0

$$$$