3226478
  -OEChem-05052410172D

 50 53  0     1  0  0  0  0  0999 V2000
    6.1105   -0.4989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803   -4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    0.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211   -1.8353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2375   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8211   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -2.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267   -3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    3.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028   -2.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -0.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865   -0.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8211   -2.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4411   -1.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8211   -1.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -0.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -2.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3988   -4.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333   -3.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545   -3.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    3.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    4.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    4.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    4.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    4.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  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 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3226478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADCzF3gaz15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShsxxPI6ae6yNCOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-acetyl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-acetyl-2-methyl-indolin-5-yl)thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S/c1-13-9-17-10-15(7-8-20(17)25(13)14(2)26)19-12-29-22(23-19)24-21(27)16-5-4-6-18(11-16)28-3/h4-8,10-13H,9H2,1-3H3,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LLKVAYOBNCBXCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
407.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13036271

> <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  20  8
1  21  8
10  11  8
10  13  8
11  14  8
13  16  8
14  17  8
16  17  8
19  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  19  8
6  21  8
8  12  3

$$$$