53393840
  -OEChem-05241301362D

 49 52  0     0  0  0  0  0  0999 V2000
    4.3907   -0.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -3.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103    0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -4.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912   -0.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    0.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197    0.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8299    0.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    0.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206   -3.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8274   -2.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -4.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101   -4.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7068   -4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    3.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2309    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 16  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  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  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 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 37  1  0  0  0  0
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 19 40  1  0  0  0  0
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 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  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 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADgzl3gaz1ZPIFEisA61y9AKC+KllKjkJiDX+bNiOJrLkvb+HOSjsxxPY6aeYl8IPiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3,3-dimethyl-1-propanoyl-indolin-5-yl)thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[3,3-dimethyl-1-(1-oxopropyl)-2H-indol-5-yl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(3,3-dimethyl-1-propionyl-indolin-5-yl)thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c1-4-18(25)24-12-21(2,3)14-10-13(7-8-16(14)24)15-11-28-20(22-15)23-19(26)17-6-5-9-27-17/h5-11H,4,12H2,1-3H3,(H,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CMMYPWQGTLFTHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
395.130363

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.47474

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4)(C)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.130363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  22  8
1  23  8
10  11  8
10  14  8
11  15  8
14  17  8
15  18  8
17  18  8
20  22  8
25  26  8
26  27  8
27  28  8
3  25  8
3  28  8
6  20  8
6  23  8

$$$$