
 CHEMBL48195

 68 71  0  0  0  0  0  0  0  0999 V2000
   16.1865    1.8861    2.9536 C   0  0  0  0  0
   14.9666    1.8167    2.0445 C   0  0  0  0  0
   13.6805    1.7880    2.8672 C   0  0  0  0  0
   12.4105    1.6828    2.0063 C   0  0  0  0  0
   11.1822    1.6413    2.8720 C   0  0  0  0  0
   11.2099    1.5707    4.1873 N   0  0  0  0  0
    9.9223    1.7206    4.6114 C   0  0  0  0  0
    9.0608    1.8478    3.5406 C   0  0  0  0  0
    9.8755    1.7053    2.4236 N   0  0  0  0  0
    9.4311    1.7139    1.0293 C   0  0  0  0  0
    8.6480    0.4776    0.6357 C   0  0  0  0  0
    9.2882   -0.6941    0.2142 C   0  0  0  0  0
    8.5421   -1.8122   -0.1988 C   0  0  0  0  0
    7.1406   -1.7995   -0.1715 C   0  0  0  0  0
    6.5023   -0.6425    0.2623 C   0  0  0  0  0
    7.2463    0.4852    0.6399 C   0  0  0  0  0
    6.4604   -2.9560   -0.6164 N   0  0  0  0  0
    5.0925   -3.2056   -0.5765 C   0  0  0  0  0
    4.2446   -2.4599   -0.0892 O   0  0  0  0  0
    4.6964   -4.5481   -1.2096 C   0  0  0  0  0
    3.5250   -5.1837   -0.4200 C   0  0  0  0  0
    3.0386   -6.5521   -0.8660 C   0  0  0  0  0
    3.8645   -7.4935   -1.4953 C   0  0  0  0  0
    3.3634   -8.7415   -1.8778 C   0  0  0  0  0
    2.0369   -9.0746   -1.6177 C   0  0  0  0  0
    1.2103   -8.1624   -0.9690 C   0  0  0  0  0
    1.7085   -6.9130   -0.5930 C   0  0  0  0  0
    4.4350   -4.3679   -2.6440 N   0  0  0  0  0
    3.2218   -4.0032   -3.1817 C   0  0  0  0  0
    3.3149   -4.0547   -4.5506 C   0  0  0  0  0
    4.6437   -4.4094   -4.8593 C   0  0  0  0  0
    5.3515   -4.5636   -3.6729 C   0  0  0  0  0
    6.7540   -4.8533   -3.5112 C   0  0  0  0  0
    7.4023   -4.8415   -2.4733 O   0  0  0  0  0
    7.3430   -5.1425   -4.6871 O   0  0  0  0  0
    7.6600    2.1415    3.5365 C   0  0  0  0  0
    7.1042    2.8860    2.7404 O   0  0  0  0  0
    6.9807    1.4842    4.5031 O   0  0  0  0  0
    9.5460    1.7990    6.2691 Cl  0  0  0  0  0
   17.1071    1.8926    2.3614 H   0  0  0  0  0
   16.2237    1.0226    3.6268 H   0  0  0  0  0
   16.1702    2.7934    3.5661 H   0  0  0  0  0
   15.0318    0.9188    1.4207 H   0  0  0  0  0
   14.9652    2.6846    1.3742 H   0  0  0  0  0
   13.6304    2.6963    3.4833 H   0  0  0  0  0
   13.7224    0.9397    3.5621 H   0  0  0  0  0
   12.4515    0.7804    1.3880 H   0  0  0  0  0
   12.3572    2.5517    1.3389 H   0  0  0  0  0
   10.3096    1.8071    0.3820 H   0  0  0  0  0
    8.8436    2.6264    0.8737 H   0  0  0  0  0
   10.3753   -0.7485    0.1779 H   0  0  0  0  0
    9.0757   -2.6965   -0.5401 H   0  0  0  0  0
    5.4193   -0.5611    0.2930 H   0  0  0  0  0
    6.6921    1.3796    0.9205 H   0  0  0  0  0
    7.0478   -3.6823   -1.0265 H   0  0  0  0  0
    5.5403   -5.2370   -1.1128 H   0  0  0  0  0
    2.6698   -4.4952   -0.4178 H   0  0  0  0  0
    3.8284   -5.2809    0.6315 H   0  0  0  0  0
    4.9075   -7.2826   -1.7097 H   0  0  0  0  0
    4.0108   -9.4545   -2.3809 H   0  0  0  0  0
    1.6492  -10.0448   -1.9169 H   0  0  0  0  0
    0.1760   -8.4210   -0.7569 H   0  0  0  0  0
    1.0432   -6.2162   -0.0850 H   0  0  0  0  0
    2.3744   -3.7590   -2.5546 H   0  0  0  0  0
    2.5139   -3.8461   -5.2485 H   0  0  0  0  0
    5.0618   -4.5175   -5.8533 H   0  0  0  0  0
    8.2801   -5.3065   -4.4619 H   0  0  0  0  0
    7.5348    0.9013    5.0568 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 39  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
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 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
 21 57  1  0  0  0
 21 58  1  0  0  0
 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
 26 62  1  0  0  0
 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>
CHEMBL48195

>  <PubChem CID>
15356433

>  <Formula>
C29H29ClN4O5

>  <Molecular Weight>
549.024000

>  <IUPAC Name>
2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

>  <XlogP>
5.8

>  <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)Cl

>  <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)Cl

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O5/c1-2-3-11-24-32-26(30)25(29(38)39)34(24)18-20-12-14-21(15-13-20)31-27(35)23(17-19-8-5-4-6-9-19)33-16-7-10-22(33)28(36)37/h4-10,12-16,23H,2-3,11,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-/m0/s1

>  <InChI Key>
CNKCJRDFVSHDOR-QHCPKHFHSA-N

