27899442
  -OEChem-04192403532D

 47 50  0     0  0  0  0  0  0999 V2000
    2.0000    1.9159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -1.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7303   -0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -3.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7268   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945   -3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    1.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    1.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    0.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    0.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127   -2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8914   -0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9798   -1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    3.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    4.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    3.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3155   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367    0.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666   -4.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6011   -3.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223   -3.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27899442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQAAAAADAzF3gayx5MIFAisAyVyVACC+KBlKjgIiDU+bNgMJ7LktZuEMShlxhXo6Ye66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,5-dimethoxyphenyl)-[5-(2-methylthiazol-4-yl)indolin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3,5-dimethoxyphenyl)-[5-(2-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,5-dimethoxyphenyl)-[5-(2-methylthiazol-4-yl)indolin-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3S/c1-13-22-19(12-27-13)14-4-5-20-15(8-14)6-7-23(20)21(24)16-9-17(25-2)11-18(10-16)26-3/h4-5,8-12H,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OTOHFVOYCOUKRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
380.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.11946368

> <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  20  8
1  24  8
10  12  8
11  14  8
12  15  8
14  15  8
16  18  8
16  19  8
17  20  8
18  22  8
19  21  8
21  23  8
22  23  8
6  17  8
6  24  8
9  10  8
9  11  8

$$$$