6487241
  -OEChem-04252405232D

 47 51  0     1  0  0  0  0  0999 V2000
    4.3907   -0.2205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7573   -3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -1.5570    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5176   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7733   -2.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235   -4.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264   -4.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770   -3.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3830   -2.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -0.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013   -2.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -1.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    3.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 34  1  0  0  0  0
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 13 35  1  0  0  0  0
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 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6487241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADSzl3gaz1ZPIFEisA61y9AKC+KllKjkJiDX+bNiOJrLkvb+HOSjsxxPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3S/c1-12-9-15-10-14(6-7-17(15)24(12)20(26)13-4-5-13)16-11-28-21(22-16)23-19(25)18-3-2-8-27-18/h2-3,6-8,10-13H,4-5,9H2,1H3,(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GQESTTMQNOCEBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
393.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  22  8
1  23  8
12  16  3
14  15  8
14  17  8
15  18  8
17  20  8
18  19  8
19  20  8
21  22  8
25  26  8
26  27  8
27  28  8
3  25  8
3  28  8
6  21  8
6  23  8

$$$$