2393574
  -OEChem-05092420272D

 28 29  0     0  0  0  0  0  0999 V2000
    3.0934    1.9512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    3.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -0.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    3.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2393574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADArBniQyiJIIAgCqAyTyTACSBAAlhAAY2CE4TtgIJjrB09GE9YhmiADI3UcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
CVLDMRYLTARUHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
250.0509053

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
250.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1C(=O)O)Cl)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.0509053

> <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>
11  15  8
12  16  8
15  17  8
16  17  8
4  5  8
4  8  8
5  10  8
7  11  8
7  12  8
8  9  8
9  10  8

$$$$