1458240
  -OEChem-04262423542D

 40 43  0     0  0  0  0  0  0999 V2000
    4.3907   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -4.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -1.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -0.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -0.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347   -2.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    3.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1458240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gaz1ZPIFEisA61y9AKC+KllKjkJiDX+bNiOJrLkvb+HOSjsxxPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O3S/c1-11(22)21-7-6-13-9-12(4-5-15(13)21)14-10-25-18(19-14)20-17(23)16-3-2-8-24-16/h2-5,8-10H,6-7H2,1H3,(H,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PNYIXUAGLNZDPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
353.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.08341252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  19  8
1  20  8
10  11  8
10  12  8
11  13  8
12  14  8
13  16  8
14  16  8
17  19  8
22  23  8
23  24  8
24  25  8
3  22  8
3  25  8
6  17  8
6  20  8

$$$$