23009
  -OEChem-04262414482D

 30 31  0     0  0  0  0  0  0999 V2000
    5.3692    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.7594    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3692    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
23009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAEAAAAAADhggYtsBccVAChABInZwAAgC0REqAhQAAYMAKCSAAACAATAAAIAIKQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(5-nitro-1-imidazolyl)ethyl]morpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
MDJFHRLTPRPZLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
226.10659032

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCN2C=NC=C2[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCN2C=NC=C2[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.10659032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
14  16  8
5  14  8
5  15  8
6  15  8
6  16  8

$$$$