
 CHEMBL306922

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.2530    1.6977    1.7873 C   0  0  0  0  0
    2.6799    1.1703    1.8157 C   0  0  0  0  0
    3.2350    1.0193    0.4027 C   0  0  0  0  0
    4.6423    0.5176    0.3905 C   0  0  0  0  0
    5.7073    1.2819    0.4946 N   0  0  0  0  0
    6.7975    0.4769    0.2438 C   0  0  0  0  0
    6.3823   -0.8270   -0.0156 C   0  0  0  0  0
    5.0176   -0.8026    0.2585 N   0  0  0  0  0
    4.2378   -1.9529    0.7146 C   0  0  0  0  0
    3.0550   -2.3267   -0.1377 C   0  0  0  0  0
    3.1798   -2.6329   -1.4956 C   0  0  0  0  0
    2.0648   -3.0484   -2.2352 C   0  0  0  0  0
    0.8000   -3.1846   -1.6367 C   0  0  0  0  0
    0.6901   -2.8960   -0.2699 C   0  0  0  0  0
    1.7962   -2.4679    0.4674 C   0  0  0  0  0
   -0.3662   -3.6717   -2.4062 C   0  0  0  0  0
   -0.2692   -4.9434   -3.0167 C   0  0  0  0  0
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   -1.8109   -1.6403   -1.9591 C   0  0  0  0  0
   -3.0010   -1.2040   -1.4992 N   0  0  0  0  0
   -2.6681    0.0380   -1.1224 N   0  0  0  0  0
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    7.1079   -1.9964   -0.4278 C   0  0  0  0  0
    6.6502   -3.0727   -0.7743 O   0  0  0  0  0
    8.4410   -1.8101   -0.4273 O   0  0  0  0  0
    8.1815    1.0468    0.3246 C   0  0  0  0  0
    8.3065    2.3618   -0.2978 N   0  0  0  0  0
    8.5154    2.4234   -1.7371 C   0  0  0  0  0
    7.2447    2.4958   -2.5459 C   0  0  0  0  0
    6.6123    3.7287   -2.7636 C   0  0  0  0  0
    5.4518    3.8036   -3.5363 C   0  0  0  0  0
    4.9031    2.6468   -4.0857 C   0  0  0  0  0
    5.5128    1.4143   -3.8646 C   0  0  0  0  0
    6.6804    1.3396   -3.1024 C   0  0  0  0  0
    8.4137    3.5233    0.4443 C   0  0  0  0  0
    8.7395    4.6004   -0.0404 O   0  0  0  0  0
    8.2032    3.3224    1.7733 O   0  0  0  0  0
    8.6125    4.2932    2.7710 C   0  0  0  0  0
    8.1912    5.7368    2.4725 C   0  0  0  0  0
    7.9165    3.8495    4.0680 C   0  0  0  0  0
   10.1301    4.1791    2.9523 C   0  0  0  0  0
    1.2068    2.6778    1.3012 H   0  0  0  0  0
    0.5935    1.0132    1.2433 H   0  0  0  0  0
    0.8668    1.8047    2.8049 H   0  0  0  0  0
    2.6944    0.2096    2.3411 H   0  0  0  0  0
    3.3080    1.8576    2.3954 H   0  0  0  0  0
    3.2233    1.9988   -0.0933 H   0  0  0  0  0
    2.5879    0.3764   -0.2011 H   0  0  0  0  0
    3.9173   -1.7012    1.7333 H   0  0  0  0  0
    4.8928   -2.8212    0.8261 H   0  0  0  0  0
    4.1469   -2.5673   -1.9915 H   0  0  0  0  0
    2.1934   -3.2752   -3.2925 H   0  0  0  0  0
   -0.2658   -3.0061    0.2392 H   0  0  0  0  0
    1.6627   -2.2549    1.5255 H   0  0  0  0  0
    0.6542   -5.5156   -2.9325 H   0  0  0  0  0
   -1.2326   -6.4953   -4.1625 H   0  0  0  0  0
   -3.3821   -5.2664   -4.3370 H   0  0  0  0  0
   -3.6183   -3.0463   -3.3045 H   0  0  0  0  0
   -3.3431    0.6782   -0.7119 H   0  0  0  0  0
    8.7862   -2.6697   -0.7462 H   0  0  0  0  0
    8.9283    0.4075   -0.1493 H   0  0  0  0  0
    8.4617    1.0911    1.3820 H   0  0  0  0  0
    9.1129    1.5576   -2.0467 H   0  0  0  0  0
    9.1337    3.2955   -1.9873 H   0  0  0  0  0
    7.0256    4.6376   -2.3298 H   0  0  0  0  0
    4.9743    4.7650   -3.7019 H   0  0  0  0  0
    3.9948    2.7053   -4.6796 H   0  0  0  0  0
    5.0776    0.5106   -4.2807 H   0  0  0  0  0
    7.1437    0.3707   -2.9385 H   0  0  0  0  0
    8.8091    6.1918    1.6925 H   0  0  0  0  0
    8.3027    6.3726    3.3601 H   0  0  0  0  0
    7.1514    5.7839    2.1376 H   0  0  0  0  0
    8.1507    2.8059    4.3034 H   0  0  0  0  0
    6.8278    3.9070    3.9602 H   0  0  0  0  0
    8.2117    4.4710    4.9195 H   0  0  0  0  0
   10.4137    3.1504    3.1994 H   0  0  0  0  0
   10.4932    4.8392    3.7466 H   0  0  0  0  0
   10.6577    4.4314    2.0272 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  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 53  1  0  0  0
  9 54  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 14 15  2  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 22 23  2  0  0  0
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 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
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 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 42 45  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 43 74  1  0  0  0
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 45 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL306922

>  <PubChem CID>
44311567

>  <Formula>
C34H37N7O4

>  <Molecular Weight>
607.715000

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

>  <XlogP>
5.7

>  <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)CN(CC5=CC=CC=C5)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CN(CC5=CC=CC=C5)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C34H37N7O4/c1-5-11-29-35-28(22-40(33(44)45-34(2,3)4)20-23-12-7-6-8-13-23)30(32(42)43)41(29)21-24-16-18-25(19-17-24)26-14-9-10-15-27(26)31-36-38-39-37-31/h6-10,12-19H,5,11,20-22H2,1-4H3,(H,42,43)(H,36,37,38,39)

>  <InChI Key>
ANBSWLUPEDDHGK-UHFFFAOYSA-N

