56642954
  -OEChem-05082405592D

 47 50  0     0  0  0  0  0  0999 V2000
    4.5411   -1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3916    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    2.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    2.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3916    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4131    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    5.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    4.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    6.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    2.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    0.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    3.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    5.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    6.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    6.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    6.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
998

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQIAAAAwQAAAAAAAAAABAAAAHgAcAAAADAyBmAAywIJyRACJAqVSUwCCDAAhIgA6qAEAZMgIJCLAsZGGMAhglADI6ccQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-4-[(E)-[(5E)-5-(3-nitro-6-oxo-cyclohexa-2,4-dien-1-ylidene)-2-furylidene]methyl]-2-(p-tolyl)-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(4-methylphenyl)-4-[(E)-[(5E)-5-(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)-2-furanylidene]methyl]-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-(4-methylphenyl)-4-[(<I>E</I>)-[(5<I>E</I>)-5-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)furan-2-ylidene]methyl]-1<I>H</I>-pyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-(4-methylphenyl)-4-[(E)-[(5E)-5-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)furan-2-ylidene]methyl]-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(4-methylphenyl)-4-[(E)-[(5E)-5-(3-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)furan-2-ylidene]methyl]-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-[(5E)-5-(6-keto-3-nitro-cyclohexa-2,4-dien-1-ylidene)-2-furylidene]methyl]-5-methyl-2-(p-tolyl)-3-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O5/c1-13-3-5-15(6-4-13)24-22(27)18(14(2)23-24)12-17-8-10-21(30-17)19-11-16(25(28)29)7-9-20(19)26/h3-12,23H,1-2H3/b17-12+,21-19+

> <PUBCHEM_IUPAC_INCHIKEY>
VOIAKHZXWLEEPN-HWWZFDGNSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
403.11682065

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
403.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=C(N2)C)C=C3C=CC(=C4C=C(C=CC4=O)[N+](=O)[O-])O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=C(N2)C)/C=C/3\C=C/C(=C\4/C=C(C=CC4=O)[N+](=O)[O-])/O3

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.11682065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  14  8
1  18  8
12  16  8
12  17  8
14  19  8
16  22  8
17  23  8
18  24  8
19  24  8
20  22  8
20  23  8
6  11  8
6  7  8
7  10  8
9  10  8
9  11  8

$$$$