
 SCHEMBL16463647

 54 58  0  0  0  0  0  0  0  0999 V2000
    5.9754    4.1391    1.8543 C   0  0  0  0  0
    5.3597    4.3576    3.2112 C   0  0  0  0  0
    3.9665    4.4214    3.4151 C   0  0  0  0  0
    3.4739    4.6653    4.7085 C   0  0  0  0  0
    4.3315    4.8255    5.7954 C   0  0  0  0  0
    5.7039    4.7146    5.6022 C   0  0  0  0  0
    6.2131    4.4817    4.3208 C   0  0  0  0  0
    3.7102    5.0463    6.9931 O   0  0  0  0  0
    4.4768    5.7465    7.9657 C   0  0  0  0  0
    2.9904    4.2970    2.3452 C   0  0  0  0  0
    1.8737    4.9623    2.1645 N   0  0  0  0  0
    1.4321    4.4495    0.9699 C   0  0  0  0  0
    2.1347    3.4017    0.5103 N   0  0  0  0  0
    3.1930    3.3128    1.4201 O   0  0  0  0  0
    0.2485    5.0007    0.2494 C   0  0  0  0  0
   -1.0512    4.7851    1.0391 C   0  0  0  0  0
   -1.8924    6.0021    0.6825 C   0  0  0  0  0
   -0.8592    7.1157    0.5981 C   0  0  0  0  0
    0.3226    6.4597    0.0621 N   0  0  0  0  0
    1.3906    7.0385   -0.5998 C   0  0  0  0  0
    2.3657    6.4173   -1.0172 O   0  0  0  0  0
    1.2951    8.4532   -1.0148 C   0  0  0  0  0
    2.1867    9.4635   -0.6165 C   0  0  0  0  0
    2.1604   10.6982   -1.3017 C   0  0  0  0  0
    1.2516   10.9264   -2.3358 C   0  0  0  0  0
    0.3586    9.9264   -2.7044 C   0  0  0  0  0
    0.3897    8.6930   -2.0656 C   0  0  0  0  0
   -0.7659   10.2028   -3.9736 Cl  0  0  0  0  0
    3.0998    9.3170    0.4653 N   0  0  0  0  0
    3.0714    8.2818    1.3404 N   0  0  0  0  0
    4.0321    8.6033    2.2081 C   0  0  0  0  0
    4.5792    9.8410    1.8721 C   0  0  0  0  0
    3.9844   10.3151    0.7738 N   0  0  0  0  0
    5.4228    4.6720    1.0725 H   0  0  0  0  0
    6.0017    3.0699    1.6201 H   0  0  0  0  0
    6.9994    4.5252    1.8229 H   0  0  0  0  0
    2.3994    4.7387    4.8713 H   0  0  0  0  0
    6.4022    4.7905    6.4290 H   0  0  0  0  0
    7.2914    4.4012    4.1912 H   0  0  0  0  0
    3.8091    5.9973    8.7960 H   0  0  0  0  0
    4.8713    6.6836    7.5585 H   0  0  0  0  0
    5.2798    5.1191    8.3634 H   0  0  0  0  0
    0.1626    4.5585   -0.7518 H   0  0  0  0  0
   -0.8716    4.7758    2.1221 H   0  0  0  0  0
   -1.5423    3.8418    0.7800 H   0  0  0  0  0
   -2.3657    5.8485   -0.2948 H   0  0  0  0  0
   -2.6778    6.2070    1.4160 H   0  0  0  0  0
   -1.2026    7.9454   -0.0208 H   0  0  0  0  0
   -0.6044    7.4980    1.5926 H   0  0  0  0  0
    2.8529   11.4990   -1.0387 H   0  0  0  0  0
    1.2506   11.8842   -2.8516 H   0  0  0  0  0
   -0.2650    7.8918   -2.4064 H   0  0  0  0  0
    4.2694    7.9431    3.0265 H   0  0  0  0  0
    5.3556   10.4184    2.3585 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 52  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL16463647

>  <PubChem CID>
117870928

>  <Formula>
C23H21ClN6O3

>  <Molecular Weight>
464.910000

>  <IUPAC Name>
[5-chloro-2-(triazol-2-yl)phenyl]-[(2S)-2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC)C2=NC(=NO2)C3CCCN3C(=O)C4=C(C=CC(=C4)Cl)N5N=CC=N5

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC)C2=NC(=NO2)[C@@H]3CCCN3C(=O)C4=C(C=CC(=C4)Cl)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C23H21ClN6O3/c1-14-5-7-16(32-2)13-17(14)22-27-21(28-33-22)20-4-3-11-29(20)23(31)18-12-15(24)6-8-19(18)30-25-9-10-26-30/h5-10,12-13,20H,3-4,11H2,1-2H3/t20-/m0/s1

>  <InChI Key>
AGAFBABVKPULNQ-FQEVSTJZSA-N

