24816992
  -OEChem-05112412252D

 40 42  0     1  0  0  0  0  0999 V2000
    2.8660    4.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -2.7420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -4.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24816992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgYAAAAADQbB2iS+gZMIEAisArF3VACC8KB1DThI2A0oRsgIIDrB1xCEIYgghgDIiccYicCOhAAAIAAQAAAIAABAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-chloro-2-methyl-phenyl)-[1-(thiazole-5-carbonyl)-3-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-chloro-2-methylphenyl)-[1-[oxo(5-thiazolyl)methyl]-3-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-chloro-2-methylphenyl)-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-chloro-2-methylphenyl)-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-chloranyl-2-methyl-phenyl)-[1-(1,3-thiazol-5-ylcarbonyl)piperidin-3-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-2-methyl-phenyl)-[1-(thiazole-5-carbonyl)-3-piperidyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN2O2S/c1-11-7-13(18)4-5-14(11)16(21)12-3-2-6-20(9-12)17(22)15-8-19-10-23-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UEFUMHWCAZACNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
348.0699267

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)Cl)C(=O)C2CCCN(C2)C(=O)C3=CN=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)Cl)C(=O)C2CCCN(C2)C(=O)C3=CN=CS3

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0699267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  15  8
14  17  8
15  18  8
16  22  8
17  20  8
18  21  8
2  16  8
2  23  8
20  21  8
6  22  8
6  23  8
7  12  3

$$$$