5493381
  -OEChem-05112403292D

 43 46  0     0  0  0  0  0  0999 V2000
    6.9654    2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    2.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -0.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773   -0.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    1.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -1.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 43  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5493381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwQIAAAAAAAAABAAAAHgAYCAAADAyBmAAxyILiAgCIAqTSSACCBAAlAgAcqAEAbMiIJjLAlZGEcQh8wANI2eeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3Z,5E)-3,5-bis(6-oxo-1-cyclohexa-2,4-dienylidene)-1,2,4-triazolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>Z</I>,5<I>E</I>)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3Z,5E)-3,5-bis(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3Z,5E)-3,5-bis(6-ketocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,22-23H,(H,27,28)/b19-15-,20-16+

> <PUBCHEM_IUPAC_INCHIKEY>
FMSOAWSKCWYLBB-VBGLAJCLSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
373.10625597

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2NC(=C3C=CC=CC3=O)N(N2)C4=CC=C(C=C4)C(=O)O)C(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.10625597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  19  8
14  20  8
19  21  8
20  21  8

$$$$