2813989
  -OEChem-05221303562D

 40 42  0     0  0  0  0  0  0999 V2000
    6.5756    5.1783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -0.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    4.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    3.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -5.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    4.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2813989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAYYQAAADAqBXiQzsZJIAAKiAyZiZHDSBBMhhwAc2Dg4ZpiIIKLB09GEpAhwmABIyAcQgIAOFAAAAAAAAAAoAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(4-chlorophenyl)-2-methyl-pyrazol-3-yl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(4-chlorophenyl)-2-methyl-3-pyrazolyl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[5-(4-chlorophenyl)-2-methylpyrazol-3-yl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(4-chlorophenyl)-2-methyl-pyrazol-3-yl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-(4-chlorophenyl)-2-methyl-pyrazol-3-yl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClN3O2S/c1-12-3-9-15(10-4-12)24(22,23)20-17-11-16(19-21(17)2)13-5-7-14(18)8-6-13/h3-11,20H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CQRXLYRQMYIBEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
361.065175

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.84584

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NN2C)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NN2C)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.065175

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  19  8
12  20  8
13  17  8
14  18  8
16  17  8
16  18  8
19  22  8
20  23  8
22  24  8
23  24  8
6  7  8
6  8  8
7  10  8
8  11  8
9  13  8
9  14  8

$$$$