51508379
  -OEChem-05112410292D

 44 46  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    5.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    4.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -1.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    4.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    4.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469    5.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    6.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    6.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  3  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51508379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAAABAAAAHgAYAAAADAyBkAAywILiAACoA6VyUACSAAAhAgAYiAEwZMgIIDLAkZGEIAhgnADIyUcUAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetamidophenyl)-5-(4-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetamidophenyl)-5-(4-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,4-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetamidophenyl)-5-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetamidophenyl)-5-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-acetamidophenyl)-5-(4-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetamidophenyl)-5-(6-keto-4-methyl-cyclohexa-2,4-dien-1-ylidene)-2-pyrazoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O3/c1-11-3-8-15(18(25)9-11)16-10-17(23-22-16)19(26)21-14-6-4-13(5-7-14)20-12(2)24/h3-9,22H,10H2,1-2H3,(H,20,24)(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OMQQODSLWSVQTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
350.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(=C2CC(=NN2)C(=O)NC3=CC=C(C=C3)NC(=O)C)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C(=C2CC(=NN2)C(=O)NC3=CC=C(C=C3)NC(=O)C)C=C1

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.13789045

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  23  8
20  24  8
22  23  8
22  24  8
9  10  1

$$$$