1233035
  -OEChem-04252423512D

 51 54  0     0  0  0  0  0  0999 V2000
    4.1756   -5.3269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    2.1424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -5.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -5.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -6.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    3.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    3.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6756    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    4.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    6.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    6.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    6.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    0.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -2.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -4.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -4.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -6.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -6.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    3.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    4.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    4.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    6.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    6.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    7.2569    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 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1233035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
837

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAAB0AAAHgQQQAAADAiB3gAzwZPMEAqoAyVydHDCkDFhAjAJmDgwZNgIIOLAmZGEIAhgkADIyYcQAAAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(Z)-(2-anilino-4-oxo-thiazol-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(Z)-(2-anilino-4-oxo-5-thiazolylidene)methyl]-2,5-dimethyl-1-pyrrolyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(<I>Z</I>)-(2-anilino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[3-[(Z)-(2-anilino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2,5-dimethyl-3-[(Z)-(4-oxidanylidene-2-phenylazanyl-1,3-thiazol-5-ylidene)methyl]pyrrol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(Z)-(2-anilino-4-keto-2-thiazolin-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O3S2/c1-14-12-16(15(2)26(14)18-8-10-19(11-9-18)31(23,28)29)13-20-21(27)25-22(30-20)24-17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,23,28,29)(H,24,25,27)/b20-13-

> <PUBCHEM_IUPAC_INCHIKEY>
ODRSSOQWOHNABY-MOSHPQCFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
452.09768286

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)S(=O)(=O)N)C)C=C3C(=O)N=C(S3)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)S(=O)(=O)N)C)/C=C\3/C(=O)N=C(S3)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.09768286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  12  8
11  14  8
12  14  8
13  18  8
13  19  8
18  21  8
19  22  8
20  21  8
20  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  10  8
6  11  8

$$$$