46907755
  -OEChem-05102409392D

 46 48  0     0  0  0  0  0  0999 V2000
    5.0366   -0.2564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    0.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -3.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -4.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    3.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    3.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953    2.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    4.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    5.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -0.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -3.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -4.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -5.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -4.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -3.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -3.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  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 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 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAAAAADQzB2gQ/0ZMIEAisArR3ZACC8KlxCjhJ2A0oZIiIIDLgmZGEIAhogALIyCcUgIAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-[5-[3-(dimethylamino)phenyl]thiazol-2-yl]-4-piperidyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[5-[3-(dimethylamino)phenyl]-2-thiazolyl]-4-piperidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[5-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-[5-[3-(dimethylamino)phenyl]thiazol-2-yl]-4-piperidyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3OS/c1-13(22)14-7-9-21(10-8-14)18-19-12-17(23-18)15-5-4-6-16(11-15)20(2)3/h4-6,11-12,14H,7-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DBUJRUZHAMNUJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
329.15618354

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
329.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCN(CC1)C2=NC=C(S2)C3=CC(=CC=C3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCN(CC1)C2=NC=C(S2)C3=CC(=CC=C3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.15618354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
1  14  8
14  15  8
16  17  8
16  19  8
17  18  8
18  20  8
19  21  8
20  21  8
4  12  8
4  15  8

$$$$