
 CHEMBL70770

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.0128    1.4564    2.9874 C   0  0  0  0  0
    3.4581    1.1630    2.6201 C   0  0  0  0  0
    3.7251    1.4240    1.1381 C   0  0  0  0  0
    5.1336    1.0701    0.7774 C   0  0  0  0  0
    6.1467    1.9014    0.8560 N   0  0  0  0  0
    7.2715    1.2054    0.4640 C   0  0  0  0  0
    6.9363   -0.1107    0.1470 C   0  0  0  0  0
    5.5543   -0.1486    0.2947 N   0  0  0  0  0
    4.6851   -1.2585   -0.0870 C   0  0  0  0  0
    4.5135   -1.3624   -1.5877 C   0  0  0  0  0
    4.5542   -2.6180   -2.1983 C   0  0  0  0  0
    4.3891   -2.7443   -3.5850 C   0  0  0  0  0
    4.1473   -1.6326   -4.4158 C   0  0  0  0  0
    4.0704   -0.3824   -3.7804 C   0  0  0  0  0
    4.2601   -0.2454   -2.3970 C   0  0  0  0  0
    3.9386   -1.8117   -5.8791 C   0  0  0  0  0
    3.1230   -2.8924   -6.3006 C   0  0  0  0  0
    2.8772   -3.1712   -7.6478 C   0  0  0  0  0
    3.4239   -2.3621   -8.6292 C   0  0  0  0  0
    4.2074   -1.2735   -8.2559 C   0  0  0  0  0
    4.4789   -0.9851   -6.8972 C   0  0  0  0  0
    5.3277    0.1724   -6.6458 C   0  0  0  0  0
    5.1725    1.3535   -7.2727 N   0  0  0  0  0
    6.1911    2.0415   -6.7393 N   0  0  0  0  0
    6.9472    1.3807   -5.8544 N   0  0  0  0  0
    6.4054    0.1703   -5.7939 N   0  0  0  0  0
    7.7309   -1.2592   -0.2372 C   0  0  0  0  0
    7.4454   -2.4187    0.0257 O   0  0  0  0  0
    8.8505   -0.9451   -0.9157 O   0  0  0  0  0
    8.5581    1.9605    0.4714 C   0  0  0  0  0
    9.6795    1.1316    0.8142 N   0  0  0  0  0
   10.9131    1.7001    0.9358 C   0  0  0  0  0
   11.1834    2.8455    0.6077 O   0  0  0  0  0
   11.7519    0.8062    1.5011 O   0  0  0  0  0
   13.1087    1.1791    1.8556 C   0  0  0  0  0
   13.7522   -0.1166    2.3665 C   0  0  0  0  0
   13.9131    1.6757    0.6469 C   0  0  0  0  0
   13.0960    2.2076    2.9927 C   0  0  0  0  0
    1.8586    1.3152    4.0620 H   0  0  0  0  0
    1.3315    0.7846    2.4561 H   0  0  0  0  0
    1.7439    2.4879    2.7378 H   0  0  0  0  0
    3.6883    0.1204    2.8724 H   0  0  0  0  0
    4.1195    1.7893    3.2323 H   0  0  0  0  0
    3.5692    2.4894    0.9237 H   0  0  0  0  0
    3.0061    0.8856    0.5136 H   0  0  0  0  0
    3.7063   -1.1323    0.3835 H   0  0  0  0  0
    5.1066   -2.1711    0.3439 H   0  0  0  0  0
    4.7312   -3.5159   -1.6090 H   0  0  0  0  0
    4.4578   -3.7412   -4.0125 H   0  0  0  0  0
    3.8608    0.5188   -4.3565 H   0  0  0  0  0
    4.2127    0.7528   -1.9734 H   0  0  0  0  0
    2.6515   -3.5396   -5.5616 H   0  0  0  0  0
    2.2549   -4.0198   -7.9226 H   0  0  0  0  0
    3.2413   -2.5694   -9.6794 H   0  0  0  0  0
    4.6253   -0.6407   -9.0386 H   0  0  0  0  0
    6.3841    3.0075   -6.9907 H   0  0  0  0  0
    8.9520    0.0048   -1.1110 H   0  0  0  0  0
    8.5091    2.7854    1.1904 H   0  0  0  0  0
    8.7366    2.3947   -0.5210 H   0  0  0  0  0
    9.5552    0.2946    1.3709 H   0  0  0  0  0
   13.1799   -0.5359    3.2015 H   0  0  0  0  0
   14.7836    0.0434    2.6988 H   0  0  0  0  0
   13.7582   -0.8832    1.5809 H   0  0  0  0  0
   13.5549    2.6417    0.2796 H   0  0  0  0  0
   13.8386    0.9711   -0.1866 H   0  0  0  0  0
   14.9718    1.8034    0.9028 H   0  0  0  0  0
   12.6518    3.1561    2.6777 H   0  0  0  0  0
   14.1082    2.4157    3.3546 H   0  0  0  0  0
   12.4935    1.8459    3.8344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  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 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 55  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 56  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
 38 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70770

>  <PubChem CID>
44311607

>  <Formula>
C27H31N7O4

>  <Molecular Weight>
517.590000

>  <IUPAC Name>
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CNC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CNC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C27H31N7O4/c1-5-8-22-29-21(15-28-26(37)38-27(2,3)4)23(25(35)36)34(22)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)24-30-32-33-31-24/h6-7,9-14H,5,8,15-16H2,1-4H3,(H,28,37)(H,35,36)(H,30,31,32,33)

>  <InChI Key>
CLEHJTRAGJJQHS-UHFFFAOYSA-N

