53377441
  -OEChem-05082400202D

 51 54  0     0  0  0  0  0  0999 V2000
    6.1105   -1.2034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803   -5.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    4.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -3.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481   -4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267   -4.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    5.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -1.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865   -1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -0.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -4.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3988   -5.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333   -4.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545   -3.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    1.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    3.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    5.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    4.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.3782    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 16  2  0  0  0  0
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  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
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  6 12  1  0  0  0  0
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 22 25  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53377441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15PIFAisAyVydACC+KllKjkJiDU+bNiMJ7LkvZuEMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1-acetylindolin-5-yl)thiazol-2-yl]-3,5-dimethoxy-benzamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1-acetylindolin-5-yl)thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O4S/c1-13(26)25-7-6-15-8-14(4-5-20(15)25)19-12-30-22(23-19)24-21(27)16-9-17(28-2)11-18(10-16)29-3/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BUBHABCAZHACSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
423.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  20  8
1  21  8
11  12  8
11  13  8
12  14  8
13  15  8
14  17  8
15  17  8
18  20  8
22  24  8
22  25  8
24  27  8
25  26  8
26  28  8
27  28  8
7  18  8
7  21  8

$$$$