16445987
  -OEChem-04232405222D

 54 57  0     0  0  0  0  0  0999 V2000
    5.7172    3.7862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877    6.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    3.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    3.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -5.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    4.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -3.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -2.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -0.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    6.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -4.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    5.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -4.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    3.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604    5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    5.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    2.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    2.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -3.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -3.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -6.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    3.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    3.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    4.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    4.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252    6.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -6.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -6.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -6.8531    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 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 42  1  0  0  0  0
 11 27  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 27  1  0  0  0  0
 21 31  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 43  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16445987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAAABwAAAHgQcQAAADAyB3gAyxZLyAAKpA6VyUnDCABAlIgI4uDm0bNsIZjrA0dOUNYhmlBjIyccQAAAIAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-5-(4-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-5-(4-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-<I>N</I>-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(5Z)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(4-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-5-(6-keto-4-methyl-cyclohexa-2,4-dien-1-ylidene)-3-pyrazoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,24-25,27H,1-3H3,(H,23,29)/b18-17-

> <PUBCHEM_IUPAC_INCHIKEY>
PPQFDJOLJKEAHB-ZCXUNETKSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
467.12633996

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(=C2C=C(NN2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NO4)C)C)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)/C(=C\2/C=C(NN2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NO4)C)C)/C=C1

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.12633996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  27  8
12  19  8
12  20  8
16  22  8
16  23  8
18  21  8
19  22  8
2  11  8
2  18  8
20  23  8
21  27  8

$$$$