53262917
  -OEChem-04242405142D

 48 52  0     1  0  0  0  0  0999 V2000
    9.8283   -2.3235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    0.7682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788   -2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778   -2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    3.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -1.3729    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8688    1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -0.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711   -4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4281   -4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7818   -4.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603   -5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    4.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -0.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550    0.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    0.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -1.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315   -3.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644   -3.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -4.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677   -5.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9529   -5.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    4.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    5.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0783    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 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
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  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 26  2  0  0  0  0
  9 26  1  0  0  0  0
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 25 44  1  0  0  0  0
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 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53262917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAFgB9AAAHgQQQAAADAzl3gax1ZLIFEqsA61y9HLC+LllKjkJiD3+bNiOJrLkvb+HOSjswRPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[1-(benzenesulfonyl)indolin-5-yl]thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[1-(phenylsulfonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-besylindolin-5-yl)thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O4S2/c26-21(20-7-4-12-29-20)24-22-23-18(14-30-22)15-8-9-19-16(13-15)10-11-25(19)31(27,28)17-5-2-1-3-6-17/h1-9,12-14H,10-11H2,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OJHIJEYZUXZXDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
451.06604838

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.06604838

> <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>
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>
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
17  20  8
17  21  8
19  22  8
2  22  8
2  26  8
20  23  8
21  24  8
23  25  8
24  25  8
28  29  8
29  30  8
30  31  8
5  28  8
5  31  8
8  19  8
8  26  8

$$$$