69302694
  -OEChem-05132418592D

 50 52  0     0  0  0  0  0  0999 V2000
    4.0981    1.1506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    4.3867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    4.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    2.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    4.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    3.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    5.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    4.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2866    3.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    3.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    2.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    4.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 40  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69302694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADwzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNJqKksRuEMCpk0BGqqAew0LMPoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dimethoxyphenyl)-2-[1-methyl-1-(4-piperidyl)ethyl]thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dimethoxyphenyl)-2-[2-(4-piperidinyl)propan-2-yl]thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dimethoxyphenyl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-dimethoxyphenyl)-2-[1-methyl-1-(4-piperidyl)ethyl]thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N2O2S/c1-19(2,14-7-9-20-10-8-14)18-21-15(12-24-18)13-5-6-16(22-3)17(11-13)23-4/h5-6,11-12,14,20H,7-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
QVUKHPKVDZPMGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
346.17149925

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1CCNCC1)C2=NC(=CS2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1CCNCC1)C2=NC(=CS2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.17149925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
1  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  14  8
5  15  8

$$$$