9576659
  -OEChem-05132410402D

 44 43  0     0  0  0  0  0  0999 V2000
    3.5306    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    3.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    9.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    7.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    7.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    8.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    6.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    7.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    9.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    7.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    8.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    9.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    6.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    3.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    6.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    7.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    6.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    8.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    9.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    8.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    6.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   10.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    9.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 26  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAYCAAADEyBgAQDCAJCAgAoAQOxPAIAAAEAAAAAIAFoAAABAB4AQAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
citric acid;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-oxidanylpropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citric acid;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10N6O.C6H8O7/c1-12(2)11-10-6-4(5(7)13)8-3-9-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,11H,1-2H3,(H2,7,13);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-6-;

> <PUBCHEM_IUPAC_INCHIKEY>
VGJQWTSYFKXWRE-OTUCAILMSA-N

> <PUBCHEM_EXACT_MASS>
374.11861155

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N6O8

> <PUBCHEM_MOLECULAR_WEIGHT>
374.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)NN=C1C(=NC=N1)C(=O)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)N/N=C\1/C(=NC=N1)C(=O)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
228

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.11861155

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

$$$$