53377450
  -OEChem-05132420532D

 46 49  0     0  0  0  0  0  0999 V2000
    6.1105   -1.7562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -3.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211   -3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -4.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -1.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865   -1.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -3.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   -4.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -1.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -4.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -3.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    3.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    4.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    4.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    3.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  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 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15LIFAisAyVydACC+KllKjkJiLU+bNiMJ7LkvZuEMSht0RfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-indolin-5-ylthiazol-2-yl)-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2,3-dihydro-1H-indol-5-yl)-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2,3-dihydro-1<I>H</I>-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-indolin-5-ylthiazol-2-yl)-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c1-25-15-8-14(9-16(10-15)26-2)19(24)23-20-22-18(11-27-20)12-3-4-17-13(7-12)5-6-21-17/h3-4,7-11,21H,5-6H2,1-2H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HSGZKBHZXBMCRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NCC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NCC4)OC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
1  18  8
11  14  8
12  13  8
13  15  8
14  15  8
16  17  8
19  21  8
19  22  8
21  24  8
22  23  8
23  25  8
24  25  8
6  16  8
6  18  8
9  11  8
9  12  8

$$$$