46907733
  -OEChem-05072416352D

 40 42  0     0  0  0  0  0  0999 V2000
    4.0421   -0.7603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    4.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    4.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    3.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    2.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    2.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    0.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    0.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    4.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    4.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -3.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -3.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -4.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -5.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -5.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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 11  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  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 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADQDB2gQ/kZNIEAisAjF3dAAC8KlxCDhJ2A0oQIiIIDLgmRGEIAAokALIyCcUgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(p-tolyl)thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3OS/c1-11-2-4-12(5-3-11)14-10-18-16(21-14)19-8-6-13(7-9-19)15(17)20/h2-5,10,13H,6-9H2,1H3,(H2,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SSSZAQRWKDVVDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
301.12488341

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
301.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.12488341

> <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>
1  12  8
1  13  8
13  14  8
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
5  12  8
5  14  8

$$$$