53347944
  -OEChem-04252407562D

 42 45  0     1  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
    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  3  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
   10.1013   -1.4156    0.0000 C   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
    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
    9.8283   -3.1709    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
    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
    5.9734   -0.4156    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
    5.0598   -0.8224    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
    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
   10.0550   -0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -0.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   -3.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077   -3.7905    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
   11.2209   -2.9156    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
   10.7034   -4.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   -4.4555    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 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  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 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gax1ZPIFEisA61y9AKC+KllKjkJiDX+bNiOJrLkvb+HOSjswRPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O2S/c1-2-8-22-9-7-14-11-13(5-6-16(14)22)15-12-25-19(20-15)21-18(23)17-4-3-10-24-17/h2-6,10-12H,1,7-9H2,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AKURICFHERJLLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
351.10414797

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.10414797

> <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  18  8
1  20  8
10  13  8
12  14  8
13  15  8
14  15  8
16  18  8
2  22  8
2  25  8
22  23  8
23  24  8
24  25  8
5  16  8
5  20  8
9  10  8
9  12  8

$$$$