4466555
  -OEChem-06191320252D

 48 52  0     1  0  0  0  0  0999 V2000
    8.4359   -2.5405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.4617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2553    0.4759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6570    0.0000 F   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
    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
    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
   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
   10.5972    1.9541    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
   11.5917    2.0586    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
    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
    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
   10.1824    2.4148    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
   11.9017    2.5955    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
    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 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  2  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  9 26  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
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 27 30  2  0  0  0  0
 27 39  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  2  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
 34 46  1  0  0  0  0
 34 47  1  0  0  0  0
 34 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4466555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OQBgEAAAAAAAAAAAAAAAAWJEAAAwYAAAAAAAAFgB/AAAHwRACAABrCzF3g6z17MIFgisA6VydAKD+KllKjxJmD1+7PiPJrrmvZuEcStsxxP7+7e42POOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H14BrFN2O5S2/c1-32-14-8-10(7-12(24)19(14)28)18-17(20(29)15-3-2-6-33-15)21(30)22(31)27(18)23-26-13-5-4-11(25)9-16(13)34-23/h2-9,18,28,30H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MQHAZVRTYHLDDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
559.951154

> <PUBCHEM_MOLECULAR_FORMULA>
C23H14BrFN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
561.400063

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC(=C1)C2C(=C(C(=O)N2C3=NC4=C(S3)C=C(C=C4)F)O)C(=O)C5=CC=CS5)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC(=C1)C2C(=C(C(=O)N2C3=NC4=C(S3)C=C(C=C4)F)O)C(=O)C5=CC=CS5)Br)O

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.951154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  17  8
11  24  8
12  35  3
14  19  8
14  20  8
19  21  8
2  17  8
2  23  8
20  22  8
21  26  8
22  26  8
23  24  8
23  27  8
24  28  8
25  29  8
27  30  8
28  31  8
29  32  8
3  25  8
3  33  8
30  31  8
32  33  8

$$$$