1356286
  -OEChem-04202409362D

 41 44  0     0  0  0  0  0  0999 V2000
    4.6701   -4.0352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9823    2.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515    1.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5582   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    2.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -0.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -0.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104   -0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1246    0.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  3  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1356286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAEAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAAB0AAAHgIYAAAADArBniQ+wJJqAACqAzV3VACSBCAxhwAamCE4ZtgIIPLB09GEpAhgiADIyYcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-3-methyl-1H-pyrazol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]methylidene]-3-methyl-1H-pyrazol-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1<I>H</I>-pyrazol-5-one

> <PUBCHEM_IUPAC_NAME>
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-5-methyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15ClN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BLBDYIMGUJUZCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
362.0934388

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.0934388

> <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>
10  15  8
10  16  8
11  12  1
13  18  8
13  19  8
15  21  8
16  22  8
18  23  8
19  24  8
21  25  8
22  25  8
23  26  8
24  26  8
3  4  8
3  9  8
4  8  8
7  8  8
7  9  8

$$$$