
 CHEMBL3113623

 62 66  0  0  0  0  0  0  0  0999 V2000
   11.6842    1.1417    6.8974 C   0  0  0  0  0
   11.7270    2.5949    7.3717 C   0  0  0  0  0
   13.1015    3.2072    7.0974 C   0  0  0  0  0
   10.6405    3.4037    6.7463 C   0  0  0  0  0
    9.7126    4.0384    7.4721 N   0  0  0  0  0
    8.9268    4.6573    6.4990 O   0  0  0  0  0
    9.4723    4.3423    5.2795 C   0  0  0  0  0
   10.5264    3.5670    5.3900 N   0  0  0  0  0
    8.8932    4.8455    4.1530 N   0  0  0  0  0
    9.7025    4.7262    2.9357 C   0  0  0  0  0
    8.8512    4.9828    1.6954 C   0  0  0  0  0
    8.1366    6.3339    1.7820 C   0  0  0  0  0
    7.2932    6.3672    3.0581 C   0  0  0  0  0
    8.1387    6.0938    4.2995 C   0  0  0  0  0
    9.0805    7.4142    1.8621 O   0  0  0  0  0
    9.6727    7.7679    0.6654 C   0  0  0  0  0
    9.1182    7.3883   -0.4892 N   0  0  0  0  0
    9.7791    7.7886   -1.5752 C   0  0  0  0  0
   10.9119    8.5050   -1.5925 N   0  0  0  0  0
   11.4504    8.8827   -0.4159 C   0  0  0  0  0
   10.8226    8.5208    0.7623 C   0  0  0  0  0
   12.6445    9.6138   -0.4104 N   0  0  0  0  0
   13.0530   10.4061    0.7655 C   0  0  0  0  0
   14.3816   11.1070    0.4340 C   0  0  0  0  0
   14.3994   11.0182   -1.0517 C   0  0  0  0  0
   13.4150   10.1204   -1.4847 C   0  0  0  0  0
   13.3149    9.8230   -2.8365 C   0  0  0  0  0
   14.1687   10.4559   -3.7469 C   0  0  0  0  0
   15.1187   11.3806   -3.2905 C   0  0  0  0  0
   15.2659   11.6527   -1.9292 C   0  0  0  0  0
   16.1663   12.2056   -4.4635 S   0  0  0  0  0
   17.3681   12.6206   -3.7639 O   0  0  0  0  0
   16.2448   11.3736   -5.6496 O   0  0  0  0  0
   15.2341   13.6607   -4.8690 C   0  0  0  0  0
   10.7102    0.6887    7.1137 H   0  0  0  0  0
   12.4519    0.5455    7.4021 H   0  0  0  0  0
   11.8531    1.0654    5.8173 H   0  0  0  0  0
   11.5783    2.5911    8.4598 H   0  0  0  0  0
   13.3296    3.2206    6.0255 H   0  0  0  0  0
   13.8888    2.6383    7.6033 H   0  0  0  0  0
   13.1484    4.2406    7.4589 H   0  0  0  0  0
   10.1248    3.7171    2.8463 H   0  0  0  0  0
   10.5436    5.4303    2.9738 H   0  0  0  0  0
    9.4980    4.9390    0.8123 H   0  0  0  0  0
    8.1055    4.1846    1.5905 H   0  0  0  0  0
    7.4523    6.4691    0.9351 H   0  0  0  0  0
    6.8165    7.3488    3.1664 H   0  0  0  0  0
    6.4946    5.6179    2.9867 H   0  0  0  0  0
    8.8290    6.9273    4.4819 H   0  0  0  0  0
    7.4553    6.0428    5.1562 H   0  0  0  0  0
    9.3648    7.5083   -2.5377 H   0  0  0  0  0
   11.2055    8.7777    1.7384 H   0  0  0  0  0
   12.2864   11.1625    0.9836 H   0  0  0  0  0
   13.1843    9.7862    1.6598 H   0  0  0  0  0
   14.3932   12.1378    0.7984 H   0  0  0  0  0
   15.2291   10.5550    0.8538 H   0  0  0  0  0
   12.5896    9.1050   -3.2032 H   0  0  0  0  0
   14.0857   10.2179   -4.8057 H   0  0  0  0  0
   16.0299   12.3328   -1.5642 H   0  0  0  0  0
   14.2757   13.3622   -5.2970 H   0  0  0  0  0
   15.8046   14.2368   -5.6001 H   0  0  0  0  0
   15.0869   14.2521   -3.9634 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
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 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 59  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3113623

>  <PubChem CID>
46897575

>  <Formula>
C23H28N6O4S

>  <Molecular Weight>
484.575000

>  <IUPAC Name>
5-[4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)C1=NOC(=N1)N2CCC(CC2)OC3=NC=NC(=C3)N4CCC5=C4C=CC(=C5)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)C1=NOC(=N1)N2CCC(CC2)OC3=NC=NC(=C3)N4CCC5=C4C=CC(=C5)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H28N6O4S/c1-15(2)22-26-23(33-27-22)28-9-7-17(8-10-28)32-21-13-20(24-14-25-21)29-11-6-16-12-18(34(3,30)31)4-5-19(16)29/h4-5,12-15,17H,6-11H2,1-3H3

>  <InChI Key>
ALAMXYQQAKXSLD-UHFFFAOYSA-N

