24836938
  -OEChem-05042402072D

 35 34  0     0  0  0  0  0  0999 V2000
    0.5369    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    8.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    8.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    8.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    8.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    6.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    6.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  5   1  -1   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
24836938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAzBmAQyxoLQQACBAiRCQwCCAAAgIgAgiIANbIoKJiKA0dOAMABk0FGIyAewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethylethanamine;2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethylethanamine;2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethylethanamine;2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME>
N-ethylethanamine;2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethylethanamine;2-methyl-4,6-dinitro-phenolate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2O5.C4H11N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-3-5-4-2/h2-3,10H,1H3;5H,3-4H2,1-2H3/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UNYMIPLMXMOJHH-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
270.10899562

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N3O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
270.26

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

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

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.10899562

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
9  12  8
9  13  8

$$$$