
 CHEMBL309365

 89 95  0  0  0  0  0  0  0  0999 V2000
    2.9442    1.8902    3.8729 C   0  0  0  0  0
    4.2111    1.4027    3.1872 C   0  0  0  0  0
    4.1621    1.6656    1.6831 C   0  0  0  0  0
    5.3898    1.1647    0.9904 C   0  0  0  0  0
    6.4136    1.9246    0.6782 N   0  0  0  0  0
    7.2789    1.1347   -0.0432 C   0  0  0  0  0
    6.8521   -0.1904   -0.0343 C   0  0  0  0  0
    5.5811   -0.1253    0.5278 N   0  0  0  0  0
    4.5648   -1.1744    0.5540 C   0  0  0  0  0
    3.6847   -1.1642   -0.6782 C   0  0  0  0  0
    4.2072   -1.3980   -1.9554 C   0  0  0  0  0
    3.3842   -1.3676   -3.0867 C   0  0  0  0  0
    2.0034   -1.1325   -2.9848 C   0  0  0  0  0
    1.4778   -0.9446   -1.6977 C   0  0  0  0  0
    2.3047   -0.9473   -0.5649 C   0  0  0  0  0
    1.1497   -1.1305   -4.1977 C   0  0  0  0  0
    1.2429   -2.2413   -5.0708 C   0  0  0  0  0
    0.4794   -2.3386   -6.2360 C   0  0  0  0  0
   -0.4162   -1.3310   -6.5584 C   0  0  0  0  0
   -0.5400   -0.2277   -5.7161 C   0  0  0  0  0
    0.2366   -0.1027   -4.5418 C   0  0  0  0  0
    0.0578    1.1148   -3.7554 C   0  0  0  0  0
   -1.1246    1.7462   -3.6117 N   0  0  0  0  0
   -0.7495    2.7828   -2.8497 N   0  0  0  0  0
    0.5448    2.8361   -2.5259 N   0  0  0  0  0
    1.0798    1.7761   -3.1151 N   0  0  0  0  0
    7.5522   -1.3171   -0.5810 C   0  0  0  0  0
    8.4986   -1.3162   -1.3538 O   0  0  0  0  0
    7.0925   -2.4933   -0.1124 O   0  0  0  0  0
    8.4543    1.7597   -0.7560 C   0  0  0  0  0
    7.9881    2.8100   -1.6707 N   0  0  0  0  0
    7.0431    2.3496   -2.6976 C   0  0  0  0  0
    6.4106    3.5215   -3.4780 C   0  0  0  0  0
    7.4036    4.5062   -3.9874 N   0  0  0  0  0
    8.4234    4.8655   -2.9589 C   0  0  0  0  0
    9.0710    3.6093   -2.2954 C   0  0  0  0  0
    9.9572    2.8259   -3.3081 C   0  0  0  0  0
   11.2208    3.5441   -3.7292 C   0  0  0  0  0
   12.3873    3.4458   -2.9596 C   0  0  0  0  0
   13.5569    4.0925   -3.3641 C   0  0  0  0  0
   13.5686    4.8491   -4.5348 C   0  0  0  0  0
   12.4122    4.9577   -5.3046 C   0  0  0  0  0
   11.2450    4.3051   -4.9067 C   0  0  0  0  0
    6.8683    5.5793   -4.7424 C   0  0  0  0  0
    5.5774    5.5358   -5.3074 C   0  0  0  0  0
    5.0467    6.5915   -6.0621 C   0  0  0  0  0
    5.8022    7.7306   -6.2938 C   0  0  0  0  0
    7.0907    7.8004   -5.7839 C   0  0  0  0  0
    7.6146    6.7364   -5.0336 C   0  0  0  0  0
    2.9931    1.6905    4.9478 H   0  0  0  0  0
    2.0615    1.3805    3.4730 H   0  0  0  0  0
    2.8116    2.9677    3.7327 H   0  0  0  0  0
    4.3356    0.3319    3.3864 H   0  0  0  0  0
    5.0789    1.9079    3.6284 H   0  0  0  0  0
    4.0839    2.7466    1.5095 H   0  0  0  0  0
    3.2619    1.2255    1.2438 H   0  0  0  0  0
    3.9646   -1.0260    1.4582 H   0  0  0  0  0
    5.0302   -2.1513    0.6840 H   0  0  0  0  0
    5.2640   -1.6002   -2.1006 H   0  0  0  0  0
    3.8405   -1.5272   -4.0622 H   0  0  0  0  0
    0.4111   -0.7795   -1.5606 H   0  0  0  0  0
    1.8494   -0.7711    0.4078 H   0  0  0  0  0
    1.9220   -3.0606   -4.8362 H   0  0  0  0  0
    0.5845   -3.2047   -6.8848 H   0  0  0  0  0
   -1.0169   -1.3978   -7.4615 H   0  0  0  0  0
   -1.2460    0.5567   -5.9876 H   0  0  0  0  0
   -1.4079    3.4900   -2.5355 H   0  0  0  0  0
    7.6986   -3.1422   -0.5280 H   0  0  0  0  0
    9.0414    1.0080   -1.2854 H   0  0  0  0  0
    9.1046    2.2005    0.0098 H   0  0  0  0  0
    6.2072    1.7974   -2.2542 H   0  0  0  0  0
    7.5283    1.6545   -3.3934 H   0  0  0  0  0
    5.8653    3.0632   -4.3107 H   0  0  0  0  0
    5.6920    4.0330   -2.8233 H   0  0  0  0  0
    9.2323    5.4678   -3.3765 H   0  0  0  0  0
    7.9420    5.4734   -2.1799 H   0  0  0  0  0
    9.7160    3.9846   -1.4891 H   0  0  0  0  0
    9.3902    2.5670   -4.2109 H   0  0  0  0  0
   10.2649    1.8650   -2.8784 H   0  0  0  0  0
   12.3961    2.8532   -2.0479 H   0  0  0  0  0
   14.4608    4.0017   -2.7679 H   0  0  0  0  0
   14.4796    5.3510   -4.8493 H   0  0  0  0  0
   12.4185    5.5464   -6.2182 H   0  0  0  0  0
   10.3489    4.3932   -5.5200 H   0  0  0  0  0
    4.9282    4.6771   -5.1741 H   0  0  0  0  0
    4.0408    6.5112   -6.4649 H   0  0  0  0  0
    5.3943    8.5516   -6.8752 H   0  0  0  0  0
    7.7017    8.6794   -5.9693 H   0  0  0  0  0
    8.6376    6.8493   -4.6932 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  2 54  1  0  0  0
  3  4  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 12 13  2  0  0  0
 12 60  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 61  1  0  0  0
 15 62  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 18 19  2  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 20 21  2  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 68  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 30 70  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 34  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 35  1  0  0  0
 34 44  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 35 76  1  0  0  0
 36 37  1  0  0  0
 36 77  1  0  0  0
 37 38  1  0  0  0
 37 78  1  0  0  0
 37 79  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 80  1  0  0  0
 40 41  2  0  0  0
 40 81  1  0  0  0
 41 42  1  0  0  0
 41 82  1  0  0  0
 42 43  2  0  0  0
 42 83  1  0  0  0
 43 84  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 85  1  0  0  0
 46 47  2  0  0  0
 46 86  1  0  0  0
 47 48  1  0  0  0
 47 87  1  0  0  0
 48 49  2  0  0  0
 48 88  1  0  0  0
 49 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL309365

>  <PubChem CID>
44311450

>  <Formula>
C39H40N8O2

>  <Molecular Weight>
652.803000

>  <IUPAC Name>
5-[[(2R)-2-benzyl-4-phenylpiperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CN5CCN(CC5CC6=CC=CC=C6)C7=CC=CC=C7

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CN5CCN(C[C@H]5CC6=CC=CC=C6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C39H40N8O2/c1-2-11-36-40-35(27-46-23-22-45(31-14-7-4-8-15-31)26-32(46)24-28-12-5-3-6-13-28)37(39(48)49)47(36)25-29-18-20-30(21-19-29)33-16-9-10-17-34(33)38-41-43-44-42-38/h3-10,12-21,32H,2,11,22-27H2,1H3,(H,48,49)(H,41,42,43,44)/t32-/m1/s1

>  <InChI Key>
DNJLUNFRGIXFIU-JGCGQSQUSA-N

