70680661
  -OEChem-05112406282D

 55 57  0     0  0  0  0  0  0999 V2000
    3.0000    3.3533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -6.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -7.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    6.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    5.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    6.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    5.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    4.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    4.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    7.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -5.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -6.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -5.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -4.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -6.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -5.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -7.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -7.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -7.6054    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 24  1  0  0  0  0
  2 26  1  0  0  0  0
  5 27  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 26  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 52  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 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  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 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O3S2/c1-3-4-5-19(24)22-20-21-18(14-27-20)16-6-8-17(9-7-16)28(25,26)23-12-10-15(2)11-13-23/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VYQMFMMKDYFTRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
421.14938408

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14938408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  24  8
2  26  8
21  24  8
7  21  8
7  26  8

$$$$