644597
  -OEChem-04192415512D

 50 53  0     0  0  0  0  0  0999 V2000
    4.7589    4.1659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -2.1820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -6.5781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589    4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    5.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -1.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -5.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -3.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    5.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    5.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    5.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    5.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    6.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    7.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    7.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    6.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    7.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    7.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    2.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    1.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576   -0.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -3.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -2.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -4.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -7.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -6.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
 10 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 48  1  0  0  0  0
 12 28  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAAAB8AAAHgQYQAAADADF2wS9kZbrEAquAjN3dHDS8LvxCrld6Dw4JJiIKKKAmRGEIAhomQKIiCcQgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[5-[4-(1-piperidylsulfonyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-[4-(1-piperidinylsulfonyl)phenyl]-1H-1,2,4-triazol-3-yl]thio]-N-(2-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1<I>H</I>-1,2,4-triazol-3-yl]sulfanyl]-<I>N</I>-(1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-(4-piperidinosulfonylphenyl)-1H-1,2,4-triazol-3-yl]thio]-N-thiazol-2-yl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2,(H,19,20,25)(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
STBDGRDQNSSTBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
464.07590204

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N6O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=CS4

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.07590204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  25  8
12  28  8
12  30  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
29  30  8
3  28  8
3  29  8
8  10  8
8  24  8
9  24  8
9  25  8

$$$$