51361200
  -OEChem-04182421042D

 37 39  0     0  0  0  0  0  0999 V2000
    3.3987   -3.1739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    2.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876    0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    2.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -0.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    2.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145   -0.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958    0.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8977    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  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 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgIYAAAADAqBmCAyAILiAACIAiVSUACCAAAkBQIaqAGABsgIYDKBlzGUIQhghACIiccYiACORAAAAAAAAACIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClN3O2/c1-10-2-4-12(5-3-10)16(22)19-15-14(20-21-17(15)23)11-6-8-13(18)9-7-11/h2-9H,1H3,(H,19,22)(H2,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HRTADBKFYTUYSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
327.0774544

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.8

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

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

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.0774544

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
11  16  8
13  18  8
14  19  8
15  20  8
16  21  8
17  20  8
17  21  8
18  22  8
19  22  8
4  6  8
4  7  8
6  10  8
7  8  8
8  10  8
9  13  8
9  14  8

$$$$