653862
  -OEChem-05062421012D

 38 40  0     0  0  0  0  0  0999 V2000
    4.5778   -1.0546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -5.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    0.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -3.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -5.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -5.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -6.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    5.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    6.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
653862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQYQAAACASh0gIzv5BABEKqAKry6HLSDBIkIgAcmDl2bNgNJjKEdV6KvyC22BkKqYeIZggAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] furan-2-carboxylate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2-carboxylic acid [5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O6S/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)24-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VKPLBOPLYIVTRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
363.05250632

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
363.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CO3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CO3)N

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.05250632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
11  14  8
12  15  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8
21  22  8
22  24  8
24  25  8
6  21  8
6  25  8
8  12  8
8  9  8
9  16  8

$$$$