56642864
  -OEChem-04242419542D

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    6.4475   -0.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    4.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    2.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -1.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    4.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    3.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    4.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    5.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    4.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
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 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
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 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQIAAAAwYAAAAAAAAEABQAAAHgAYAAAADAjBmAQywIJiAACoAjVzVACCBAAhAgAaqAEgZNgIICLAkZGEIAhglADIyUcQgIAOiAAAQAASAAAQAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethylphenyl)-4-[(E)-3-indolylidenemethyl]-5-methyl-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethylphenyl)-4-[(<I>E</I>)-indol-3-ylidenemethyl]-5-methyl-1<I>H</I>-pyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,23H,1-3H3/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
NWCTYYOKJWDRQY-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
329.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)C=C3C=NC4=CC=CC=C43)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)/C=C\3/C=NC4=CC=CC=C43)C

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  15  8
13  18  8
13  21  8
14  17  8
15  17  8
18  23  8
2  3  8
2  8  8
21  24  8
23  25  8
24  25  8
3  6  8
5  6  8
5  8  8
7  11  8
7  14  8

$$$$