168268654
  -OEChem-06192423312D

 41 42  0     0  0  0  0  0  0999 V2000
    4.5981    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAEAAAAAADhgAYAAAMQRAAJAAEQEwAAAAAAAAAgAACIAAACQAAAACATAAAABgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-morpholino-2-[4-(2-nitroacetyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-morpholinyl)-2-[4-(2-nitro-1-oxoethyl)-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-morpholin-4-yl-2-[4-(2-nitroacetyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-morpholin-4-yl-2-[4-(2-nitroacetyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-morpholin-4-yl-2-[4-(2-nitroethanoyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-morpholino-2-[4-(2-nitroacetyl)piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N4O5/c17-11(15-5-7-21-8-6-15)9-13-1-3-14(4-2-13)12(18)10-16(19)20/h1-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
YAWODTGSILYTOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
300.14336975

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(=O)N2CCOCC2)C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(=O)N2CCOCC2)C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
98.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.14336975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$
