70789816
  -OEChem-04262412392D

 58 60  0     1  0  0  0  0  0999 V2000
    3.0000    4.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -3.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.2578    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8090   -0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.7578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    6.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    6.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    6.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    7.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    7.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    7.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    5.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    5.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    7.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    6.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    5.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -4.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -5.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -5.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -5.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -4.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -3.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -6.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -6.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -7.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -7.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -6.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -2.0253    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 26  1  0  0  0  0
  2 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  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 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQQAAADCjF3gSzkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYiIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O3S2/c1-3-4-5-9-20(25)23-21-22-19(15-28-21)17-10-12-18(13-11-17)29(26,27)24-14-7-6-8-16(24)2/h10-13,15-16H,3-9,14H2,1-2H3,(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WHBYUYWOAGEFJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
435.16503414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.16503414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  26  8
2  28  8
21  26  8
7  21  8
7  28  8
9  14  3

$$$$