599269
  -OEChem-06192423162D

 29 30  0     0  0  0  0  0  0999 V2000
    7.2852    1.6341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    2.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306    0.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
599269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIYAAAACAuBlkAz8JLIAACqASdydACSBCMhAgAdmCAwZJjIIGLA2dHEpAh4nQLIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(5-methyl-2-phenyl-pyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(5-methyl-2-phenyl-3-pyrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(5-methyl-2-phenylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(5-methyl-2-phenyl-pyrazol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(5-methyl-2-phenyl-pyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClN3O/c1-9-7-11(14-12(17)8-13)16(15-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WITNPEBNOYWOGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
249.0668897

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
249.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1)NC(=O)CCl)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1)NC(=O)CCl)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0668897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
11  14  8
13  16  8
14  16  8
3  4  8
3  6  8
4  8  8
6  9  8
7  10  8
7  11  8
8  9  8

$$$$
