54736697
  -OEChem-04262408392D

 44 44  0     0  0  0  0  0  0999 V2000
    6.2089    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9409    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8070    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    4.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    4.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54736697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADATBmAQzAIPAAACIAiFSEACCAAAgIAAIiIEIBMiIICqI0RGEIAhohyKIiQcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E)-1-(1-benzyl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene)ethanolate;trimethylammonium

> <PUBCHEM_IUPAC_CAS_NAME>
trimethylammonium;(1E)-1-[2,4,6-trioxo-1-(phenylmethyl)-1,3-diazinan-5-ylidene]ethanolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>)-1-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethanolate;trimethylazanium

> <PUBCHEM_IUPAC_NAME>
(1E)-1-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethanolate;trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethylazanium;(1E)-1-[2,4,6-tris(oxidanylidene)-1-(phenylmethyl)-1,3-diazinan-5-ylidene]ethanolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-1-(1-benzyl-2,4,6-triketo-hexahydropyrimidin-5-ylidene)ethanolate;trimethylammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O4.C3H9N/c1-8(16)10-11(17)14-13(19)15(12(10)18)7-9-5-3-2-4-6-9;1-4(2)3/h2-6,16H,7H2,1H3,(H,14,17,19);1-3H3/b10-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
GEUIHPZYGKRLPJ-VRTOBVRTSA-N

> <PUBCHEM_EXACT_MASS>
319.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
319.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)[O-].C[NH+](C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\1/C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)/[O-].C[NH+](C)C

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  20  8
15  21  8
20  22  8
21  22  8
9  14  8
9  15  8

$$$$