60179846
  -OEChem-06192423232D

 51 53  0     0  0  0  0  0  0999 V2000
    8.6327    4.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.4186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    1.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -2.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4988   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6327    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    0.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    1.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    1.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    0.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108   -1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    1.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227    4.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -1.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -4.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -5.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -4.7922    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  7  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  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
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60179846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgYACAAADE7B3iQygZMIEgisAyVyVACC8KBlDTgImBU4TsgIJjrh0xCEcYhmxgHomUeYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-butyl-2-methyl-thiazol-5-yl)-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-butyl-2-methyl-5-thiazolyl)-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-butyl-2-methyl-1,3-thiazol-5-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-butyl-2-methyl-1,3-thiazol-5-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-butyl-2-methyl-1,3-thiazol-5-yl)-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-butyl-2-methyl-thiazol-5-yl)-[4-(4-chlorophenyl)-4-hydroxy-piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25ClN2O2S/c1-3-4-5-17-18(26-14(2)22-17)19(24)23-12-10-20(25,11-13-23)15-6-8-16(21)9-7-15/h6-9,25H,3-5,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HAZBNIIOYNCYGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
392.1325269

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(SC(=N1)C)C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(SC(=N1)C)C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Cl)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.1325269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  14  8
12  15  8
14  18  8
15  19  8
16  17  8
18  21  8
19  21  8
2  16  8
2  23  8
6  17  8
6  23  8

$$$$
