
 CHEMBL1086672

 64 67  0  0  0  0  0  0  0  0999 V2000
   -0.8075    3.7556    0.2369 C   0  0  0  0  0
    0.3886    4.0059   -0.6749 C   0  0  0  0  0
    1.8024    3.7682   -0.0574 C   0  0  0  0  0
    2.0213    4.7102    1.1418 C   0  0  0  0  0
    1.9251    2.3085    0.4212 C   0  0  0  0  0
    2.8338    4.0721   -1.1885 C   0  0  0  0  0
    4.2740    3.9616   -0.8117 C   0  0  0  0  0
    5.0947    2.8788   -0.5879 C   0  0  0  0  0
    6.3722    3.2781   -0.3043 N   0  0  0  0  0
    6.3601    4.5933   -0.3684 C   0  0  0  0  0
    5.1020    5.0503   -0.6767 N   0  0  0  0  0
    7.5148    5.5182   -0.1719 C   0  0  0  0  0
    8.7561    4.7891    0.3503 C   0  0  0  0  0
    9.9154    5.7339    0.5536 C   0  0  0  0  0
   10.2007    6.2503    1.8190 C   0  0  0  0  0
   11.2759    7.1281    2.0010 C   0  0  0  0  0
   12.0877    7.5394    0.9259 C   0  0  0  0  0
   11.7708    7.0236   -0.3416 C   0  0  0  0  0
   10.7117    6.1260   -0.5261 C   0  0  0  0  0
   13.2106    8.4940    1.1367 C   0  0  0  0  0
   13.0182    9.5982    1.9977 C   0  0  0  0  0
   14.0351   10.5178    2.2607 C   0  0  0  0  0
   15.2727   10.3681    1.6529 C   0  0  0  0  0
   15.4960    9.2973    0.7887 C   0  0  0  0  0
   14.4872    8.3523    0.5369 C   0  0  0  0  0
   14.6731    7.2902   -0.3166 O   0  0  0  0  0
   15.9917    6.7795   -0.4458 C   0  0  0  0  0
   16.7624    7.4095   -1.5889 C   0  0  0  0  0
   18.0694    7.3850   -1.6492 N   0  0  0  0  0
   18.3736    7.9654   -2.8618 C   0  0  0  0  0
   19.8598    8.4329   -3.4348 S   0  0  0  0  0
   17.2038    8.1793   -3.5693 N   0  0  0  0  0
   16.1441    8.0007   -2.6753 N   0  0  0  0  0
   -1.7342    3.9761   -0.3040 H   0  0  0  0  0
   -0.7864    4.3967    1.1220 H   0  0  0  0  0
   -0.8628    2.7123    0.5587 H   0  0  0  0  0
    0.3237    5.0417   -1.0336 H   0  0  0  0  0
    0.2725    3.3683   -1.5614 H   0  0  0  0  0
    1.9032    5.7583    0.8463 H   0  0  0  0  0
    3.0222    4.5934    1.5706 H   0  0  0  0  0
    1.3111    4.5064    1.9501 H   0  0  0  0  0
    1.8194    1.6091   -0.4154 H   0  0  0  0  0
    1.1626    2.0588    1.1656 H   0  0  0  0  0
    2.8885    2.1182    0.9034 H   0  0  0  0  0
    2.6512    5.0849   -1.5745 H   0  0  0  0  0
    2.6536    3.3945   -2.0344 H   0  0  0  0  0
    4.8333    1.8278   -0.6150 H   0  0  0  0  0
    4.8422    6.0197   -0.7963 H   0  0  0  0  0
    7.2268    6.3111    0.5295 H   0  0  0  0  0
    7.7411    6.0049   -1.1288 H   0  0  0  0  0
    9.0609    3.9967   -0.3464 H   0  0  0  0  0
    8.5272    4.2798    1.2961 H   0  0  0  0  0
    9.5964    5.9674    2.6781 H   0  0  0  0  0
   11.4787    7.4843    3.0095 H   0  0  0  0  0
   12.3515    7.3185   -1.2122 H   0  0  0  0  0
   10.5157    5.7351   -1.5223 H   0  0  0  0  0
   12.0522    9.7581    2.4735 H   0  0  0  0  0
   13.8541   11.3515    2.9341 H   0  0  0  0  0
   16.0659   11.0867    1.8440 H   0  0  0  0  0
   16.4721    9.2343    0.3183 H   0  0  0  0  0
   15.8968    5.7142   -0.6872 H   0  0  0  0  0
   16.5621    6.8371    0.4892 H   0  0  0  0  0
   17.1752    8.9338   -4.2475 H   0  0  0  0  0
   15.3210    7.5124   -3.0242 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  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1086672

>  <PubChem CID>
46861857

>  <Formula>
C26H31N5OS

>  <Molecular Weight>
461.628000

>  <IUPAC Name>
5-[[2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]phenoxy]methyl]-1,2-dihydro-1,2,4-triazole-3-thione

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=C3OCC4=NC(=S)NN4

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=C3OCC4=NC(=S)NN4

>  <InChI Std. ID>
InChI=1S/C26H31N5OS/c1-4-26(2,3)15-20-16-27-23(28-20)14-11-18-9-12-19(13-10-18)21-7-5-6-8-22(21)32-17-24-29-25(33)31-30-24/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,27,28)(H2,29,30,31,33)

>  <InChI Key>
BNGYBTOLZSFSOV-UHFFFAOYSA-N

