646525
  -OEChem-05082410232D

 37 39  0     0  0  0  0  0  0999 V2000
    4.5778   -1.3046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.7168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -0.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -2.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -5.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -5.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -5.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -0.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQYQAAADACF2gCzvZBABAquAiLyaHDTDJIkKhBcmDk2bNgMJjKkdViKvyC22AkoqYeIgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-amino-1-(p-tolylsulfonyl)pyrazol-3-yl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-thiophenecarboxylic acid [5-amino-1-(4-methylphenyl)sulfonyl-3-pyrazolyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-azanyl-1-(4-methylphenyl)sulfonyl-pyrazol-3-yl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiophene-2-carboxylic acid (5-amino-1-tosyl-pyrazol-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NNWCFVBOMNJREB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
363.03474825

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CS3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CS3)N

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.03474825

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  15  8
12  17  8
13  18  8
14  17  8
14  18  8
15  16  8
2  21  8
2  24  8
21  22  8
22  23  8
23  24  8
7  11  8
7  8  8
8  16  8

$$$$