
 CHEMBL1086684

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.2306   -1.0046    2.9836 C   0  0  0  0  0
    2.9886    0.4137    2.4793 C   0  0  0  0  0
    4.1277    1.0557    1.6288 C   0  0  0  0  0
    5.4273    1.1253    2.4546 C   0  0  0  0  0
    4.3819    0.2112    0.3648 C   0  0  0  0  0
    3.6406    2.4878    1.2436 C   0  0  0  0  0
    4.5912    3.2868    0.4183 C   0  0  0  0  0
    4.7401    3.4288   -0.9440 C   0  0  0  0  0
    5.7806    4.2693   -1.2390 N   0  0  0  0  0
    6.2639    4.6593   -0.0789 C   0  0  0  0  0
    5.5449    4.1147    0.9553 N   0  0  0  0  0
    7.4379    5.5490    0.1435 C   0  0  0  0  0
    8.7110    4.7290    0.3589 C   0  0  0  0  0
    9.9162    5.6096    0.5760 C   0  0  0  0  0
   10.6904    6.0231   -0.5131 C   0  0  0  0  0
   11.8079    6.8383   -0.3182 C   0  0  0  0  0
   12.1744    7.2664    0.9671 C   0  0  0  0  0
   11.3780    6.8684    2.0508 C   0  0  0  0  0
   10.2640    6.0446    1.8603 C   0  0  0  0  0
   13.3690    8.1067    1.1607 C   0  0  0  0  0
   13.3720    9.4230    0.6645 C   0  0  0  0  0
   14.4967   10.2378    0.7917 C   0  0  0  0  0
   15.6439    9.7429    1.4033 C   0  0  0  0  0
   15.6632    8.4415    1.9086 C   0  0  0  0  0
   14.5278    7.6277    1.8133 C   0  0  0  0  0
   14.4651    6.3459    2.2980 O   0  0  0  0  0
   15.4484    5.9527    3.2484 C   0  0  0  0  0
   14.8909    4.7670    3.9819 C   0  0  0  0  0
   15.5309    3.6576    4.2264 N   0  0  0  0  0
   14.6223    2.9090    4.9319 N   0  0  0  0  0
   13.4308    3.6068    5.0834 C   0  0  0  0  0
   12.4054    3.2240    5.6161 O   0  0  0  0  0
   13.6449    4.8145    4.4954 N   0  0  0  0  0
    2.3622   -1.3435    3.5589 H   0  0  0  0  0
    4.0989   -1.0585    3.6455 H   0  0  0  0  0
    3.3705   -1.7111    2.1611 H   0  0  0  0  0
    2.7902    1.0498    3.3523 H   0  0  0  0  0
    2.0618    0.4061    1.8904 H   0  0  0  0  0
    5.2851    1.7198    3.3636 H   0  0  0  0  0
    6.2480    1.5723    1.8839 H   0  0  0  0  0
    5.7709    0.1300    2.7539 H   0  0  0  0  0
    3.4752    0.1315   -0.2448 H   0  0  0  0  0
    4.7096   -0.8030    0.6146 H   0  0  0  0  0
    5.1709    0.6427   -0.2598 H   0  0  0  0  0
    3.4117    3.0526    2.1578 H   0  0  0  0  0
    2.6924    2.4120    0.6940 H   0  0  0  0  0
    4.1627    2.9561   -1.7284 H   0  0  0  0  0
    5.7198    4.2662    1.9391 H   0  0  0  0  0
    7.2510    6.2015    1.0058 H   0  0  0  0  0
    7.5557    6.2080   -0.7259 H   0  0  0  0  0
    8.8907    4.0697   -0.5010 H   0  0  0  0  0
    8.5946    4.0582    1.2208 H   0  0  0  0  0
   10.4349    5.7054   -1.5225 H   0  0  0  0  0
   12.4054    7.1290   -1.1801 H   0  0  0  0  0
   11.6256    7.2031    3.0545 H   0  0  0  0  0
    9.6737    5.7427    2.7221 H   0  0  0  0  0
   12.4855    9.8187    0.1718 H   0  0  0  0  0
   14.4794   11.2524    0.4017 H   0  0  0  0  0
   16.5288   10.3699    1.4832 H   0  0  0  0  0
   16.5856    8.0855    2.3559 H   0  0  0  0  0
   15.6275    6.7354    3.9963 H   0  0  0  0  0
   16.3780    5.6731    2.7440 H   0  0  0  0  0
   14.7981    1.9599    5.2241 H   0  0  0  0  0
   12.9484    5.5248    4.3596 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 31  1  0  0  0
 30 63  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1086684

>  <PubChem CID>
136086809

>  <Formula>
C26H31N5O2

>  <Molecular Weight>
445.567000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=C3OCC4=NNC(=O)N4

>  <Isomeric SMILES>
CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=C3OCC4=NNC(=O)N4

>  <InChI Std. ID>
InChI=1S/C26H31N5O2/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)33-17-24-29-25(32)31-30-24/h5-10,12-13,16H,4,11,14-15,17H2,1-3H3,(H,27,28)(H2,29,30,31,32)

>  <InChI Key>
GYPRMKOUJUFZMB-UHFFFAOYSA-N

