
 CHEMBL301705

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.7723    6.7361    2.2993 C   0  0  0  0  0
    8.1852    5.2837    2.1327 C   0  0  0  0  0
    7.3840    4.5962    1.0238 C   0  0  0  0  0
    7.6894    3.0986    0.9433 C   0  0  0  0  0
    9.0700    2.8070    0.4394 C   0  0  0  0  0
    9.5803    3.3650   -0.6378 N   0  0  0  0  0
   10.8386    2.8642   -0.7569 C   0  0  0  0  0
   11.1321    1.9582    0.2446 C   0  0  0  0  0
    9.9734    1.9148    1.0091 N   0  0  0  0  0
    9.7386    1.1464    2.2332 C   0  0  0  0  0
    8.8073   -0.0182    1.9888 C   0  0  0  0  0
    9.2265   -1.1497    1.2806 C   0  0  0  0  0
    8.2998   -2.1176    0.8786 C   0  0  0  0  0
    6.9391   -1.9620    1.1633 C   0  0  0  0  0
    6.5407   -0.9016    1.9710 C   0  0  0  0  0
    7.4695    0.0486    2.3970 C   0  0  0  0  0
    6.0412   -2.8543    0.5451 N   0  0  0  0  0
    4.6553   -2.7682    0.5373 C   0  0  0  0  0
    3.9788   -1.9884    1.2067 O   0  0  0  0  0
    3.9989   -3.7159   -0.4717 C   0  0  0  0  0
    2.7378   -4.3644    0.1344 C   0  0  0  0  0
    3.0678   -5.3018    1.2760 C   0  0  0  0  0
    3.0182   -4.8431    2.6004 C   0  0  0  0  0
    3.3559   -5.6883    3.6567 C   0  0  0  0  0
    3.7452   -7.0009    3.4007 C   0  0  0  0  0
    3.7986   -7.4672    2.0878 C   0  0  0  0  0
    3.4635   -6.6222    1.0281 C   0  0  0  0  0
    3.7392   -2.9707   -1.7161 N   0  0  0  0  0
    2.5907   -2.2557   -1.9753 C   0  0  0  0  0
    2.7060   -1.6669   -3.2102 C   0  0  0  0  0
    3.9765   -2.0112   -3.7118 C   0  0  0  0  0
    4.6307   -2.7990   -2.7708 C   0  0  0  0  0
    5.9782   -3.3117   -2.8391 C   0  0  0  0  0
    6.5808   -3.9471   -1.9854 O   0  0  0  0  0
    6.5766   -2.9865   -4.0030 O   0  0  0  0  0
   12.3896    1.2803    0.3718 C   0  0  0  0  0
   13.4175    1.5119   -0.2417 O   0  0  0  0  0
   12.3627    0.2660    1.2563 O   0  0  0  0  0
    8.3651    7.2084    3.0888 H   0  0  0  0  0
    6.7161    6.8127    2.5766 H   0  0  0  0  0
    7.9277    7.2970    1.3727 H   0  0  0  0  0
    8.0321    4.7589    3.0833 H   0  0  0  0  0
    9.2567    5.2393    1.9077 H   0  0  0  0  0
    7.5767    5.0849    0.0612 H   0  0  0  0  0
    6.3130    4.7154    1.2317 H   0  0  0  0  0
    6.9715    2.6218    0.2650 H   0  0  0  0  0
    7.5198    2.6837    1.9350 H   0  0  0  0  0
   11.4877    3.1740   -1.5674 H   0  0  0  0  0
    9.3220    1.8424    2.9712 H   0  0  0  0  0
   10.6834    0.8103    2.6610 H   0  0  0  0  0
   10.2681   -1.2678    0.9925 H   0  0  0  0  0
    8.6505   -2.9635    0.2923 H   0  0  0  0  0
    5.5045   -0.7514    2.2550 H   0  0  0  0  0
    7.1076    0.8750    3.0039 H   0  0  0  0  0
    6.4632   -3.5251   -0.0970 H   0  0  0  0  0
    4.6815   -4.5306   -0.7324 H   0  0  0  0  0
    2.1978   -4.9300   -0.6367 H   0  0  0  0  0
    2.0298   -3.6081    0.4967 H   0  0  0  0  0
    2.7248   -3.8167    2.8187 H   0  0  0  0  0
    3.3171   -5.3195    4.6785 H   0  0  0  0  0
    4.0068   -7.6591    4.2244 H   0  0  0  0  0
    4.1018   -8.4922    1.8902 H   0  0  0  0  0
    3.5120   -7.0039    0.0109 H   0  0  0  0  0
    1.7826   -2.1984   -1.2574 H   0  0  0  0  0
    1.9655   -1.0347   -3.6833 H   0  0  0  0  0
    4.4005   -1.6865   -4.6550 H   0  0  0  0  0
    7.4814   -3.3475   -3.9267 H   0  0  0  0  0
   13.2782   -0.0812    1.1965 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  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 10 50  1  0  0  0
 11 12  2  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  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
 25 61  1  0  0  0
 26 27  2  0  0  0
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 27 63  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 67  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301705

>  <PubChem CID>
15356436

>  <Formula>
C29H30N4O5

>  <Molecular Weight>
514.582000

>  <IUPAC Name>
2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CC=C3)N4C=CC=C4C(=O)O)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CC=C3)N4C=CC=C4C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30N4O5/c1-2-3-11-26-30-18-25(29(37)38)33(26)19-21-12-14-22(15-13-21)31-27(34)24(17-20-8-5-4-6-9-20)32-16-7-10-23(32)28(35)36/h4-10,12-16,18,24H,2-3,11,17,19H2,1H3,(H,31,34)(H,35,36)(H,37,38)/t24-/m0/s1

>  <InChI Key>
GRBUICWYQXVYKZ-DEOSSOPVSA-N

