60328272
  -OEChem-05092408412D

 56 59  0     1  0  0  0  0  0999 V2000
    6.2809   -1.1351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -3.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   -3.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    0.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.8949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    4.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643   -1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   -4.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    4.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    4.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    4.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727   -2.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180   -0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303   -1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -3.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -4.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -4.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6376   -3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9504   -2.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -2.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  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 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60328272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgBwAAAHgQAAAAADSzF3gayh5MIFAisAyVyVACC+KBhKjgIiDU+rJgNJrqk9RuEMCpkxhGqqAew0JIOIAABAAAAQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2,3,3<I>a</I>,4,5,6,7,7<I>a</I>-octahydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O3S/c1-14-10-15-6-4-5-7-18(15)24(14)21(25)12-17-13-28-22(23-17)16-8-9-19(26-2)20(11-16)27-3/h8-9,11,13-15,18H,4-7,10,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XSPMXFHAFKZHJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
400.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2CCCCC2N1C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2CCCCC2N1C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  19  8
1  20  8
10  15  3
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  18  8
6  20  8
7  11  3
8  12  3

$$$$