60245650
  -OEChem-05112403402D

 48 52  0     1  0  0  0  0  0999 V2000
    7.9651   -0.7967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1931    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3788   -1.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -2.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285   -2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790   -2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    2.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    4.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    4.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    2.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1423    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -0.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696   -1.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882   -3.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744   -4.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60245650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLEiQAwAAAAAAAAAFgB/AAAHgQQAAAADCzl3gaz1ZPIFEisA61y9AaC+KlnKjkJiDX+bNiOJrrkvb+HOSjuwRPY6ae834MeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-furyl)thiazol-2-yl]-3-[(2-methylindolin-1-yl)methyl]furan-2-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-furyl)thiazol-2-yl]-3-[(2-methylindolin-1-yl)methyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O3S/c1-14-11-15-5-2-3-6-18(15)25(14)12-16-8-10-28-20(16)21(26)24-22-23-17(13-29-22)19-7-4-9-27-19/h2-10,13-14H,11-12H2,1H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CCWIXBIIUXYFHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
405.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC=CC=C2N1CC3=C(OC=C3)C(=O)NC4=NC(=CS4)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC=CC=C2N1CC3=C(OC=C3)C(=O)NC4=NC(=CS4)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  23  8
1  25  8
10  11  8
10  14  8
11  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  18  8
2  19  8
2  21  8
20  21  8
24  25  8
26  27  8
27  28  8
28  29  8
4  26  8
4  29  8
7  23  8
7  24  8
8  13  3

$$$$