246658
  -OEChem-06192423152D

 33 34  0     0  0  0  0  0  0999 V2000
    4.6222    3.9920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246658

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIYAAAACAuBkEQywILAAACIACVSUACCBAAhAgAaiACIZMhIYCLAkbHUIAhglADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14ClN3O2/c1-9-12(15-11(18)8-14)13(19)17(16(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
FFEHHJFDJVQCCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
279.0774544

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.0774544

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8
4  5  8
4  7  8
5  9  8
7  8  8
8  9  8

$$$$
