4473450
  -OEChem-05221304472D

 51 55  0     1  0  0  0  0  0999 V2000
    5.5443    2.4617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5972    1.9541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    3.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712   -0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -2.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    0.8479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6668    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0758   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2553    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9985    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5917    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816   -2.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    3.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3201   -0.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6049    1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -2.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -3.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -2.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 29  2  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 41  1  0  0  0  0
 29 31  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 32  2  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4473450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJEAAAwYAAAAAAAAFgB/AAAHgQACAAADCzF3gaz17MIFgisA6VydAKD+KllKjhJmD1+7NiPJrrmvZuEcStsxxP7+ae42POOKAABgAAAQQBQAAMAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[oxo(thiophen-2-yl)methyl]-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxy-4-oxidanyl-phenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-4-oxidanyl-3-thiophen-2-ylcarbonyl-2H-pyrrol-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-thenoyl)-3-pyrrolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N2O5S2/c1-12-5-7-14-18(10-12)33-24(25-14)26-20(13-6-8-15(27)16(11-13)31-2)19(22(29)23(26)30)21(28)17-4-3-9-32-17/h3-11,20,27,29H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DWBRFDBSSYHLRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
478.065714

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
478.54012

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C3=O)O)C(=O)C4=CC=CS4)C5=CC(=C(C=C5)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C3=O)O)C(=O)C4=CC=CS4)C5=CC(=C(C=C5)O)OC

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.065714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  19  8
10  34  3
12  17  8
12  18  8
17  21  8
18  22  8
19  20  8
19  25  8
2  23  8
2  32  8
20  26  8
21  24  8
22  24  8
23  29  8
25  27  8
26  28  8
27  28  8
29  31  8
31  32  8
9  15  8
9  20  8

$$$$