62541766
  -OEChem-04252407542D

 41 43  0     1  0  0  0  0  0999 V2000
    4.0981    1.7536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.5626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6804    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    1.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    2.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    3.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    4.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182    4.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    4.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62541766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dimethoxyphenyl)-2-(2-piperidyl)thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dimethoxyphenyl)-2-(2-piperidinyl)thiazole

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-dimethoxyphenyl)-2-(2-piperidyl)thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S/c1-19-14-7-6-11(9-15(14)20-2)13-10-21-16(18-13)12-5-3-4-8-17-12/h6-7,9-10,12,17H,3-5,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CNMMVLNZJQRBEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)C3CCCCN3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)C3CCCCN3)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
1  13  8
12  13  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  11  8
5  12  8
6  11  3

$$$$