46159
  -OEChem-05132407332D

 35 35  0     0  0  0  0  0  0999 V2000
    2.4335    2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6195    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6195    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2996    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.0826    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 15  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  6   2  -1   3  -1   5  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
46159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADAzhmAYyxoLQRACBAiRCQwCCAAAgIgAgiIANbIoKJiKA0dODMABk0FGYyAewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4,6-dinitro-phenolate;morpholin-4-ium

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4,6-dinitrophenolate;morpholin-4-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4,6-dinitrophenolate;morpholin-4-ium

> <PUBCHEM_IUPAC_NAME>
2-methyl-4,6-dinitrophenolate;morpholin-4-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4,6-dinitro-phenolate;morpholin-4-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4,6-dinitro-phenolate;morpholin-4-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2O5.C4H9NO/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-3-6-4-2-5-1/h2-3,10H,1H3;5H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
SHEKSEUTQGXGIA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
285.09608521

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
285.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C1COCC[NH2+]1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C1COCC[NH2+]1

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.09608521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$