8177964
  -OEChem-05102418392D

 45 48  0     0  0  0  0  0  0999 V2000
    8.2414    1.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3566   -1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106   -0.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9222   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9222   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4520   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6174    0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    0.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0610   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562   -2.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -1.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803    1.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -0.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -0.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 20 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8177964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJ7LkvZuEMSht1RfI6ae+6NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[4-(2-oxo-1,3-dihydroindol-5-yl)-2-thiazolyl]benzamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O4S/c1-26-14-6-13(7-15(9-14)27-2)19(25)23-20-22-17(10-28-20)11-3-4-16-12(5-11)8-18(24)21-16/h3-7,9-10H,8H2,1-2H3,(H,21,24)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TYRCXPZYPIJSAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
395.09397721

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NC(=O)C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NC(=O)C4)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.09397721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  19  8
11  15  8
12  13  8
13  16  8
15  16  8
17  18  8
20  22  8
20  23  8
22  25  8
23  24  8
24  26  8
25  26  8
7  17  8
7  19  8
9  11  8
9  12  8

$$$$