
 CHEMBL3099773

 64 67  0  0  0  0  0  0  0  0999 V2000
   11.3672    2.9615    2.1649 C   0  0  0  0  0
   10.7440    2.9012    0.7638 C   0  0  0  0  0
   11.6707    2.1109   -0.1559 C   0  0  0  0  0
    9.3182    2.3163    0.8688 C   0  0  0  0  0
    8.4848    2.2937   -0.4251 C   0  0  0  0  0
    8.7273    0.9966   -1.2193 C   0  0  0  0  0
    9.6899    0.7244   -1.9177 O   0  0  0  0  0
    7.7715    0.0539   -1.0224 O   0  0  0  0  0
    7.0507    2.2937   -0.0836 N   0  0  0  0  0
    6.2057    3.3079    0.2691 C   0  0  0  0  0
    5.0520    3.0150    0.5871 O   0  0  0  0  0
    6.6728    4.6940    0.2772 C   0  0  0  0  0
    5.9278    5.7636    0.7249 C   0  0  0  0  0
    6.7020    6.8895    0.5673 N   0  0  0  0  0
    7.8969    6.4666   -0.0107 C   0  0  0  0  0
    7.8912    5.1492   -0.1712 N   0  0  0  0  0
    9.0625    7.3116   -0.3163 C   0  0  0  0  0
    9.7093    8.0692    0.6818 C   0  0  0  0  0
   10.8829    8.7726    0.3790 C   0  0  0  0  0
   11.3976    8.7654   -0.9169 C   0  0  0  0  0
   10.7453    8.0557   -1.9212 C   0  0  0  0  0
    9.5956    7.3190   -1.6202 C   0  0  0  0  0
    8.9084    6.6798   -2.6246 O   0  0  0  0  0
    9.7020    5.6865   -3.2729 C   0  0  0  0  0
    9.1873    8.0382    1.9534 O   0  0  0  0  0
    9.2864    9.2667    2.6726 C   0  0  0  0  0
    6.2661    8.2071    0.8689 C   0  0  0  0  0
    5.6556    8.5130    2.1203 C   0  0  0  0  0
    5.5446    7.6310    3.2300 C   0  0  0  0  0
    4.9464    8.0304    4.4244 C   0  0  0  0  0
    4.4576    9.3220    4.5344 C   0  0  0  0  0
    4.5872   10.2125    3.4720 C   0  0  0  0  0
    5.1867    9.8364    2.2770 C   0  0  0  0  0
    5.3095   10.7736    1.3243 N   0  0  0  0  0
    5.9177   10.4439    0.1655 C   0  0  0  0  0
    6.4186    9.1877   -0.1091 C   0  0  0  0  0
    3.7281    9.8361    6.0037 Cl  0  0  0  0  0
   10.7619    3.5800    2.8356 H   0  0  0  0  0
   12.3714    3.3965    2.1291 H   0  0  0  0  0
   11.4484    1.9615    2.6056 H   0  0  0  0  0
   10.6776    3.9280    0.3842 H   0  0  0  0  0
   11.6180    1.0364    0.0496 H   0  0  0  0  0
   12.7132    2.4221   -0.0313 H   0  0  0  0  0
   11.4173    2.2860   -1.2051 H   0  0  0  0  0
    8.7848    2.9164    1.6188 H   0  0  0  0  0
    9.3722    1.3025    1.2884 H   0  0  0  0  0
    8.6924    3.1357   -1.0886 H   0  0  0  0  0
    8.0877   -0.7073   -1.5548 H   0  0  0  0  0
    6.6108    1.3796   -0.0495 H   0  0  0  0  0
    4.9135    5.8041    1.0988 H   0  0  0  0  0
   11.4258    9.3173    1.1457 H   0  0  0  0  0
   12.3070    9.3169   -1.1440 H   0  0  0  0  0
   11.1343    8.0870   -2.9346 H   0  0  0  0  0
   10.2921    5.1002   -2.5589 H   0  0  0  0  0
   10.3531    6.1463   -4.0235 H   0  0  0  0  0
    9.0237    5.0033   -3.7920 H   0  0  0  0  0
   10.2788    9.3683    3.1224 H   0  0  0  0  0
    8.5537    9.2403    3.4842 H   0  0  0  0  0
    9.0529   10.1316    2.0411 H   0  0  0  0  0
    5.9514    6.6226    3.1901 H   0  0  0  0  0
    4.8733    7.3349    5.2524 H   0  0  0  0  0
    4.2215   11.2321    3.5749 H   0  0  0  0  0
    5.9801   11.2452   -0.5662 H   0  0  0  0  0
    6.8557    8.9882   -1.0811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 23 24  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 36  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3099773

>  <PubChem CID>
49837912

>  <Formula>
C27H27ClN4O5

>  <Molecular Weight>
522.986000

>  <IUPAC Name>
(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN4O5/c1-15(2)12-19(27(34)35)31-26(33)20-14-32(21-10-11-29-18-13-16(28)8-9-17(18)21)25(30-20)24-22(36-3)6-5-7-23(24)37-4/h5-11,13-15,19H,12H2,1-4H3,(H,31,33)(H,34,35)/t19-/m0/s1

>  <InChI Key>
OUZUXYQXCXYGMX-IBGZPJMESA-N

