4173
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.3692   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.9143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 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
 12 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4173

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAECAAAAADhgwYvsBccUgChABInZwAAgC0REqAhQAAYMAKCWAAACAAQAAAIAIKQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methyl-5-nitro-imidazol-1-yl)ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methyl-5-nitro-1-imidazolyl)ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methyl-5-nitroimidazol-1-yl)ethanol

>  <PUBCHEM_IUPAC_NAME>
2-(2-methyl-5-nitroimidazol-1-yl)ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methyl-5-nitro-imidazol-1-yl)ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-methyl-5-nitro-imidazol-1-yl)ethanol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
VAOCPAMSLUNLGC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
171.064391

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
83.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.064391

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  8  8
4  9  8
5  11  8
5  8  8
9  11  8

$$$$
