
 CHEMBL2204932

 50 55  0  0  0  0  0  0  0  0999 V2000
    1.6936   -1.3772    0.8596 C   0  0  0  0  0
    2.8322   -0.4566    0.7001 C   0  0  0  0  0
    4.1140   -0.7162    0.5814 N   0  0  0  0  0
    4.6604    0.5503    0.5173 C   0  0  0  0  0
    3.7575    1.5455    0.5219 N   0  0  0  0  0
    2.5421    0.8759    0.6694 O   0  0  0  0  0
    6.1493    0.8000    0.3769 C   0  0  0  0  0
    6.6955    1.6907    1.4478 C   0  0  0  0  0
    7.5285    1.3242    2.4830 C   0  0  0  0  0
    8.0321   -0.0718    2.6014 C   0  0  0  0  0
    7.1890   -1.0253    1.7043 C   0  0  0  0  0
    6.9161   -0.4834    0.3370 N   0  0  0  0  0
    7.8960   -2.3503    1.5883 C   0  0  0  0  0
    7.7970   -3.3876    2.3922 N   0  0  0  0  0
    8.6149   -4.3492    1.8517 C   0  0  0  0  0
    9.2390   -3.9048    0.7002 C   0  0  0  0  0
    8.7683   -2.6189    0.5613 N   0  0  0  0  0
   10.1570   -4.5495   -0.2361 C   0  0  0  0  0
   10.1350   -5.9433   -0.4060 C   0  0  0  0  0
   11.0002   -6.5653   -1.3101 C   0  0  0  0  0
   11.8933   -5.7967   -2.0446 C   0  0  0  0  0
   11.9402   -4.4177   -1.8890 C   0  0  0  0  0
   11.0743   -3.7954   -0.9857 C   0  0  0  0  0
   12.7214   -6.3919   -2.9129 F   0  0  0  0  0
    7.7475    2.4699    3.2925 C   0  0  0  0  0
    8.4717    2.7188    4.4742 C   0  0  0  0  0
    8.4690    4.0068    5.0225 C   0  0  0  0  0
    7.7632    5.0395    4.4093 C   0  0  0  0  0
    7.0353    4.8180    3.2364 C   0  0  0  0  0
    7.0429    3.5239    2.7025 C   0  0  0  0  0
    6.4122    3.0236    1.5834 N   0  0  0  0  0
    0.8593   -1.0779    0.2182 H   0  0  0  0  0
    1.3493   -1.3795    1.8980 H   0  0  0  0  0
    1.9815   -2.3977    0.5907 H   0  0  0  0  0
    6.3055    1.2832   -0.5962 H   0  0  0  0  0
    9.0875   -0.0877    2.2995 H   0  0  0  0  0
    7.9854   -0.4070    3.6447 H   0  0  0  0  0
    6.2286   -1.2125    2.2031 H   0  0  0  0  0
    6.2891   -1.1576   -0.1132 H   0  0  0  0  0
    8.7132   -5.3186    2.3243 H   0  0  0  0  0
    8.9643   -1.9753   -0.1909 H   0  0  0  0  0
    9.4337   -6.5588    0.1532 H   0  0  0  0  0
   10.9794   -7.6423   -1.4468 H   0  0  0  0  0
   12.6508   -3.8361   -2.4673 H   0  0  0  0  0
   11.1417   -2.7175   -0.8666 H   0  0  0  0  0
    9.0215    1.9194    4.9614 H   0  0  0  0  0
    9.0230    4.2003    5.9377 H   0  0  0  0  0
    7.7749    6.0335    4.8507 H   0  0  0  0  0
    6.4834    5.6238    2.7640 H   0  0  0  0  0
    5.7986    3.5594    0.9839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 31  1  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204932

>  <PubChem CID>
71462982

>  <Formula>
C23H19FN6O

>  <Molecular Weight>
414.444000

>  <IUPAC Name>
3-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=NO1)C2C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

>  <Isomeric SMILES>
CC1=NC(=NO1)[C@@H]2C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

>  <InChI Std. ID>
InChI=1S/C23H19FN6O/c1-12-26-23(30-31-12)21-20-16(15-4-2-3-5-17(15)27-20)10-18(28-21)22-25-11-19(29-22)13-6-8-14(24)9-7-13/h2-9,11,18,21,27-28H,10H2,1H3,(H,25,29)/t18-,21+/m1/s1

>  <InChI Key>
RMUNXROCBCEXAA-NQIIRXRSSA-N

