
 CHEMBL3099779

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.1733   -1.8463    0.5938 C   0  0  0  0  0
    8.2165   -1.1911    1.4994 C   0  0  0  0  0
    9.5635   -1.9012    1.3337 C   0  0  0  0  0
    8.3943    0.3143    1.2168 C   0  0  0  0  0
    7.1336    1.1807    1.3397 C   0  0  0  0  0
    6.6134    1.2032    2.7851 C   0  0  0  0  0
    6.1146    0.2649    3.3918 O   0  0  0  0  0
    6.8259    2.3708    3.4306 O   0  0  0  0  0
    7.4498    2.5325    0.8674 N   0  0  0  0  0
    6.5410    3.2736    0.1506 C   0  0  0  0  0
    5.4838    2.8209   -0.2769 O   0  0  0  0  0
    6.9346    4.6699   -0.0388 C   0  0  0  0  0
    6.1546    5.6488   -0.6042 C   0  0  0  0  0
    6.8814    6.8161   -0.5617 N   0  0  0  0  0
    8.1313    6.4878   -0.0228 C   0  0  0  0  0
    8.1591    5.2014    0.3144 N   0  0  0  0  0
    9.2699    7.4007    0.1890 C   0  0  0  0  0
   10.5706    6.9247   -0.0391 C   0  0  0  0  0
   11.6796    7.7636    0.1029 C   0  0  0  0  0
   11.5035    9.0924    0.4795 C   0  0  0  0  0
   10.2233    9.5730    0.7432 C   0  0  0  0  0
    9.1160    8.7273    0.6188 C   0  0  0  0  0
    6.4120    8.0539   -1.0803 C   0  0  0  0  0
    7.2345    8.7561   -1.9633 C   0  0  0  0  0
    6.7498    9.9330   -2.4904 C   0  0  0  0  0
    5.5309   10.4343   -2.2088 N   0  0  0  0  0
    4.7364    9.7622   -1.3596 C   0  0  0  0  0
    3.4895   10.3055   -1.0758 C   0  0  0  0  0
    2.6010    9.7040   -0.1833 C   0  0  0  0  0
    2.9693    8.5360    0.4618 C   0  0  0  0  0
    4.2170    7.9732    0.1979 C   0  0  0  0  0
    5.1191    8.5518   -0.7400 C   0  0  0  0  0
    6.1721   -1.4480    0.7831 H   0  0  0  0  0
    7.1275   -2.9259    0.7742 H   0  0  0  0  0
    7.4104   -1.6908   -0.4639 H   0  0  0  0  0
    7.9032   -1.3305    2.5400 H   0  0  0  0  0
    9.9499   -1.7878    0.3150 H   0  0  0  0  0
    9.4696   -2.9717    1.5438 H   0  0  0  0  0
   10.3056   -1.4894    2.0259 H   0  0  0  0  0
    8.7979    0.4325    0.2012 H   0  0  0  0  0
    9.1642    0.7095    1.8940 H   0  0  0  0  0
    6.3248    0.7900    0.7148 H   0  0  0  0  0
    6.4680    2.2082    4.3287 H   0  0  0  0  0
    8.1571    3.0741    1.3569 H   0  0  0  0  0
    5.1684    5.5931   -1.0456 H   0  0  0  0  0
   10.7248    5.8888   -0.3370 H   0  0  0  0  0
   12.6789    7.3781   -0.0831 H   0  0  0  0  0
   12.3640    9.7496    0.5788 H   0  0  0  0  0
   10.0843   10.6074    1.0488 H   0  0  0  0  0
    8.1344    9.1297    0.8575 H   0  0  0  0  0
    8.2119    8.3982   -2.2693 H   0  0  0  0  0
    7.3416   10.5233   -3.1849 H   0  0  0  0  0
    3.2015   11.2347   -1.5631 H   0  0  0  0  0
    1.6333   10.1582    0.0119 H   0  0  0  0  0
    2.2958    8.0635    1.1726 H   0  0  0  0  0
    4.4794    7.0760    0.7532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  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 45  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 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3099779

>  <PubChem CID>
49837907

>  <Formula>
C25H24N4O3

>  <Molecular Weight>
428.492000

>  <IUPAC Name>
(2S)-4-methyl-2-[(2-phenyl-1-quinolin-4-ylimidazole-4-carbonyl)amino]pentanoic acid

>  <XlogP>
4.5

>  <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=CC=NC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=CC=CC=C2)C3=CC=NC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C25H24N4O3/c1-16(2)14-20(25(31)32)28-24(30)21-15-29(23(27-21)17-8-4-3-5-9-17)22-12-13-26-19-11-7-6-10-18(19)22/h3-13,15-16,20H,14H2,1-2H3,(H,28,30)(H,31,32)/t20-/m0/s1

>  <InChI Key>
BVSRWZIQRFETGU-FQEVSTJZSA-N

