
 CHEMBL3099776

 56 59  0  0  0  0  0  0  0  0999 V2000
    9.6491    3.5116    4.6735 C   0  0  0  0  0
    9.9434    3.2259    3.1947 C   0  0  0  0  0
   11.1737    2.3273    3.1013 C   0  0  0  0  0
    8.6802    2.6333    2.5331 C   0  0  0  0  0
    8.7469    2.3734    1.0173 C   0  0  0  0  0
    9.3142    0.9723    0.7187 C   0  0  0  0  0
   10.4822    0.6224    0.7473 O   0  0  0  0  0
    8.3565    0.0397    0.4844 O   0  0  0  0  0
    7.3800    2.3753    0.4649 N   0  0  0  0  0
    6.5579    3.3915    0.0711 C   0  0  0  0  0
    5.4128    3.1029   -0.2828 O   0  0  0  0  0
    7.0231    4.7788    0.0797 C   0  0  0  0  0
    6.2279    5.8648   -0.2172 C   0  0  0  0  0
    7.0111    6.9909   -0.1094 N   0  0  0  0  0
    8.2912    6.5359    0.2178 C   0  0  0  0  0
    8.3009    5.2158    0.3373 N   0  0  0  0  0
    9.4783    7.3636    0.4545 C   0  0  0  0  0
    9.4573    8.4564    1.3313 C   0  0  0  0  0
   10.6071    9.2250    1.5297 C   0  0  0  0  0
   11.7888    8.9012    0.8645 C   0  0  0  0  0
   11.8269    7.8041    0.0068 C   0  0  0  0  0
   10.6788    7.0351   -0.1916 C   0  0  0  0  0
    6.5679    8.3127   -0.4117 C   0  0  0  0  0
    5.2952    8.7962    0.0190 C   0  0  0  0  0
    4.3995    8.1342    0.9055 C   0  0  0  0  0
    3.1694    8.6902    1.2562 C   0  0  0  0  0
    2.8194    9.9305    0.7500 C   0  0  0  0  0
    3.6964   10.6176   -0.0829 C   0  0  0  0  0
    4.9231   10.0819   -0.4431 C   0  0  0  0  0
    5.7147   10.8373   -1.2188 N   0  0  0  0  0
    6.9199   10.3570   -1.5768 C   0  0  0  0  0
    7.3896    9.1149   -1.2084 C   0  0  0  0  0
    1.3065   10.6307    1.1726 Cl  0  0  0  0  0
    8.8110    4.2082    4.7783 H   0  0  0  0  0
   10.5176    3.9615    5.1667 H   0  0  0  0  0
    9.3955    2.5913    5.2117 H   0  0  0  0  0
   10.1795    4.1816    2.7104 H   0  0  0  0  0
   10.9392    1.2966    3.3883 H   0  0  0  0  0
   11.9741    2.6812    3.7604 H   0  0  0  0  0
   11.5815    2.3318    2.0874 H   0  0  0  0  0
    7.8603    3.3381    2.7302 H   0  0  0  0  0
    8.4016    1.7056    3.0516 H   0  0  0  0  0
    9.3520    3.1057    0.4798 H   0  0  0  0  0
    8.8701   -0.7866    0.3564 H   0  0  0  0  0
    6.9374    1.4634    0.4048 H   0  0  0  0  0
    5.1960    5.9006   -0.5403 H   0  0  0  0  0
    8.5517    8.7165    1.8743 H   0  0  0  0  0
   10.5828   10.0727    2.2102 H   0  0  0  0  0
   12.6840    9.4974    1.0239 H   0  0  0  0  0
   12.7508    7.5417   -0.5027 H   0  0  0  0  0
   10.7214    6.1734   -0.8556 H   0  0  0  0  0
    4.6540    7.1778    1.3558 H   0  0  0  0  0
    2.5013    8.1533    1.9248 H   0  0  0  0  0
    3.4245   11.6015   -0.4587 H   0  0  0  0  0
    7.5116   11.0164   -2.2066 H   0  0  0  0  0
    8.3498    8.7857   -1.5902 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  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 46  1  0  0  0
 14 15  1  0  0  0
 14 23  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
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 32  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3099776

>  <PubChem CID>
49837919

>  <Formula>
C25H23ClN4O3

>  <Molecular Weight>
462.934000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H23ClN4O3/c1-15(2)12-20(25(32)33)29-24(31)21-14-30(23(28-21)16-6-4-3-5-7-16)22-10-11-27-19-13-17(26)8-9-18(19)22/h3-11,13-15,20H,12H2,1-2H3,(H,29,31)(H,32,33)/t20-/m0/s1

>  <InChI Key>
BRLINEUDSIBHPC-FQEVSTJZSA-N

