6816974
  -OEChem-06191323262D

 47 49  0     0  0  0  0  0  0999 V2000
    2.8660   -2.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.9503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002    4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288    1.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    4.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    3.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    5.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    4.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    1.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    5.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457    6.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    6.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  3  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6816974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABwAAAHgAYAAAADAzBngQygJBjAACqA6V2UACSBAAmAgIauaGwZNgIYLKA1dGApQBgmAAIyccciMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(5-allyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-3-(p-tolyl)-1H-pyrazole-5-carbohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylphenyl)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-1H-pyrazole-5-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
3-(4-methylphenyl)-N'-[(6-oxo-5-prop-2-enylcyclohexa-2,4-dien-1-ylidene)methyl]-1H-pyrazole-5-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylphenyl)-N'-[(6-oxidanylidene-5-prop-2-enyl-cyclohexa-2,4-dien-1-ylidene)methyl]-1H-pyrazole-5-carbohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(5-allyl-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]-3-(p-tolyl)-1H-pyrazole-5-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O2/c1-3-5-16-6-4-7-17(20(16)26)13-22-25-21(27)19-12-18(23-24-19)15-10-8-14(2)9-11-15/h3-4,6-13,22H,1,5H2,2H3,(H,23,24)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CLAZHXUWDGYYID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
360.158626

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NNC=C3C=CC=C(C3=O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NNC=C3C=CC=C(C3=O)CC=C

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.158626

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
117

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  24  1
13  18  8
14  19  8
15  18  8
15  19  8
3  10  8
3  4  8
4  8  8
7  13  8
7  14  8
8  11  8

$$$$