46907728
  -OEChem-05092401272D

 37 39  0     0  0  0  0  0  0999 V2000
    6.2541   -4.9474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.7603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    3.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -3.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -3.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -4.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  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 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgYQAAAADQLB2iQ9kZNIEAisAjF3dAAC8KlxDThJ2A0oQoiIIDLhmxGEIAAokALIyCcUgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(4-chlorophenyl)thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-(4-chlorophenyl)-2-thiazolyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(4-chlorophenyl)thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16ClN3OS/c16-12-3-1-10(2-4-12)13-9-18-15(21-13)19-7-5-11(6-8-19)14(17)20/h1-4,9,11H,5-8H2,(H2,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QAZRFNUVFWZHRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
321.0702610

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
321.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)N)C2=NC=C(S2)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)N)C2=NC=C(S2)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.0702610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  13  8
2  14  8
20  21  8
6  13  8
6  15  8

$$$$