70680646
  -OEChem-04252423072D

 52 54  0     0  0  0  0  0  0999 V2000
    3.0000    2.4920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.0469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   -5.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    5.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    5.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    5.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    6.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -5.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -3.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -6.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -7.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -6.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -6.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -5.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -4.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIIKKgmRGEIAhokQKIiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O3S2/c1-13(2)18(23)21-19-20-17(12-26-19)15-4-6-16(7-5-15)27(24,25)22-10-8-14(3)9-11-22/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BSGGPLQCZDWXSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
407.13373402

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13373402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  22  8
2  24  8
21  22  8
7  21  8
7  24  8

$$$$