51361196
  -OEChem-05102404132D

 41 43  0     0  0  0  0  0  0999 V2000
    4.4865    3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    3.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.3548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876    0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    3.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    2.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8977    1.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAyBmAIyBoLiBACIAiVSUACCCAAkIAIaqAGGDMgMZjKEtTuUMShkxBGIqceY2ACOYAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-methoxyphenyl)-5-oxidanylidene-1,2-dihydropyrazol-4-yl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-keto-5-(4-methoxyphenyl)-3-pyrazolin-4-yl]-4-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3/c1-11-3-5-13(6-4-11)17(22)19-16-15(20-21-18(16)23)12-7-9-14(24-2)10-8-12/h3-10H,1-2H3,(H,19,22)(H2,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MRDYIWPYBURAQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
323.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  15  8
12  16  8
13  18  8
13  19  8
15  17  8
16  17  8
18  21  8
19  22  8
20  21  8
20  22  8
4  6  8
4  7  8
6  10  8
7  8  8
8  10  8
9  11  8
9  12  8

$$$$