
 MLS000122826

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.0211    2.3699    1.5649 C   0  0  0  0  0
    2.2876    1.8155    0.9804 C   0  0  0  0  0
    2.9332    0.7257    1.5759 C   0  0  0  0  0
    4.1389    0.2133    1.0615 C   0  0  0  0  0
    4.6764    0.8005   -0.1058 C   0  0  0  0  0
    4.0156    1.8735   -0.7210 C   0  0  0  0  0
    2.8321    2.3773   -0.1769 C   0  0  0  0  0
    5.8999    0.3307   -0.6560 N   0  0  0  0  0
    7.0267    1.0462   -1.0691 C   0  0  0  0  0
    7.9888    0.1795   -1.3510 N   0  0  0  0  0
    7.4648   -1.0798   -1.3358 N   0  0  0  0  0
    6.1930   -0.9654   -1.0422 C   0  0  0  0  0
    4.9894   -2.1048   -1.5748 S   0  0  0  0  0
    5.5400   -2.2284   -3.3082 C   0  0  0  0  0
    4.5441   -3.0265   -4.1174 C   0  0  0  0  0
    4.5785   -4.2495   -4.2292 O   0  0  0  0  0
    3.5759   -2.3003   -4.7522 N   0  0  0  0  0
    7.1659    2.4839   -1.2971 C   0  0  0  0  0
    7.7155    2.8880   -2.5294 C   0  0  0  0  0
    7.8136    4.2353   -2.8704 C   0  0  0  0  0
    7.3761    5.1950   -1.9620 C   0  0  0  0  0
    6.8740    4.8181   -0.7092 C   0  0  0  0  0
    6.7777    3.4617   -0.3752 C   0  0  0  0  0
    7.4307    6.9151   -2.4234 S   0  0  0  0  0
    8.5358    7.4995   -1.6965 O   0  0  0  0  0
    7.3344    6.9856   -3.8662 O   0  0  0  0  0
    5.9761    7.4907   -1.7854 N   0  0  0  0  0
    5.9738    8.7609   -1.0354 C   0  0  0  0  0
    5.5379    9.9149   -1.9270 C   0  0  0  0  0
    4.1871    9.6212   -2.5725 C   0  0  0  0  0
    4.2423    8.3090   -3.3498 C   0  0  0  0  0
    4.7101    7.1561   -2.4681 C   0  0  0  0  0
    4.7908   -0.9138    1.8216 C   0  0  0  0  0
    0.7947    1.9161    2.5357 H   0  0  0  0  0
    0.1788    2.1777    0.8936 H   0  0  0  0  0
    1.1189    3.4491    1.7225 H   0  0  0  0  0
    2.5029    0.2804    2.4730 H   0  0  0  0  0
    4.3878    2.3202   -1.6401 H   0  0  0  0  0
    2.3329    3.2127   -0.6635 H   0  0  0  0  0
    6.5184   -2.7155   -3.3739 H   0  0  0  0  0
    5.6330   -1.2256   -3.7414 H   0  0  0  0  0
    3.3766   -1.3392   -4.5134 H   0  0  0  0  0
    2.8683   -2.8260   -5.2486 H   0  0  0  0  0
    8.0633    2.1383   -3.2412 H   0  0  0  0  0
    8.2287    4.5225   -3.8333 H   0  0  0  0  0
    6.5546    5.5724    0.0067 H   0  0  0  0  0
    6.3865    3.1853    0.6016 H   0  0  0  0  0
    6.9528    8.9747   -0.5961 H   0  0  0  0  0
    5.2845    8.6548   -0.1887 H   0  0  0  0  0
    5.4727   10.8348   -1.3349 H   0  0  0  0  0
    6.2878   10.0843   -2.7094 H   0  0  0  0  0
    3.4136    9.5576   -1.7971 H   0  0  0  0  0
    3.9065   10.4417   -3.2419 H   0  0  0  0  0
    3.2524    8.0806   -3.7596 H   0  0  0  0  0
    4.9226    8.4253   -4.2019 H   0  0  0  0  0
    3.9571    6.9325   -1.7021 H   0  0  0  0  0
    4.8164    6.2466   -3.0675 H   0  0  0  0  0
    4.4749   -0.9108    2.8713 H   0  0  0  0  0
    5.8801   -0.8136    1.8307 H   0  0  0  0  0
    4.5084   -1.8797    1.3951 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
MLS000122826

>  <PubChem CID>
1431538

>  <Formula>
C23H27N5O3S2

>  <Molecular Weight>
485.621000

>  <IUPAC Name>
2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4)C

>  <InChI Std. ID>
InChI=1S/C23H27N5O3S2/c1-16-6-11-20(17(2)14-16)28-22(25-26-23(28)32-15-21(24)29)18-7-9-19(10-8-18)33(30,31)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,24,29)

>  <InChI Key>
CGIRIMAQFCOUKP-UHFFFAOYSA-N

