
 CHEMBL3958494

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.8631    3.1779   -3.2426 C   0  0  0  0  0
   -1.6141    3.9009   -2.1911 C   0  0  0  0  0
   -1.1890    4.9244   -1.3527 C   0  0  0  0  0
   -2.2717    5.2457   -0.5616 O   0  0  0  0  0
   -3.2594    4.4066   -0.9655 C   0  0  0  0  0
   -2.9306    3.5832   -1.9294 N   0  0  0  0  0
    0.0849    5.5670   -1.2664 C   0  0  0  0  0
    1.1174    5.2826   -2.0365 N   0  0  0  0  0
    2.1597    6.1026   -1.6778 N   0  0  0  0  0
    1.7432    6.8703   -0.6984 C   0  0  0  0  0
    0.4461    6.5648   -0.3888 N   0  0  0  0  0
   -0.3821    7.1283    0.6456 C   0  0  0  0  0
    2.6655    8.1040    0.0862 S   0  0  0  0  0
    4.3552    7.5352   -0.2755 C   0  0  0  0  0
    5.3746    8.5413    0.2577 C   0  0  0  0  0
    6.8016    8.0443   -0.0096 C   0  0  0  0  0
    7.8264    8.9398    0.5321 N   0  0  0  0  0
    7.8606   10.2624   -0.1052 C   0  0  0  0  0
    9.1955   10.8266    0.3705 C   0  0  0  0  0
   10.0650    9.6014    0.4504 C   0  0  0  0  0
    9.1775    8.3801    0.3506 C   0  0  0  0  0
   11.2261    9.6027    1.4150 C   0  0  0  0  0
   11.4996    9.5279   -0.0679 C   0  0  0  0  0
   12.1959   10.6790   -0.7570 C   0  0  0  0  0
   13.3762   11.2345   -0.2324 C   0  0  0  0  0
   14.0446   12.2797   -0.8766 C   0  0  0  0  0
   13.5470   12.7893   -2.0711 C   0  0  0  0  0
   12.3905   12.2466   -2.6238 C   0  0  0  0  0
   11.7310   11.1967   -1.9768 C   0  0  0  0  0
   -0.4819    3.8748   -3.9953 H   0  0  0  0  0
   -1.5065    2.4530   -3.7515 H   0  0  0  0  0
   -0.0194    2.6334   -2.8076 H   0  0  0  0  0
   -4.2109    4.4959   -0.4600 H   0  0  0  0  0
   -1.2071    7.6679    0.1736 H   0  0  0  0  0
    0.1843    7.8150    1.2756 H   0  0  0  0  0
   -0.7576    6.3167    1.2743 H   0  0  0  0  0
    4.4806    7.4200   -1.3576 H   0  0  0  0  0
    4.5043    6.5573    0.1953 H   0  0  0  0  0
    5.2363    8.6883    1.3365 H   0  0  0  0  0
    5.2168    9.5096   -0.2323 H   0  0  0  0  0
    6.9443    7.8934   -1.0872 H   0  0  0  0  0
    6.9121    7.0621    0.4692 H   0  0  0  0  0
    7.0323   10.9051    0.2074 H   0  0  0  0  0
    7.8545   10.1781   -1.1995 H   0  0  0  0  0
    9.0835   11.2751    1.3651 H   0  0  0  0  0
    9.5584   11.5952   -0.3147 H   0  0  0  0  0
    9.3001    7.9206   -0.6380 H   0  0  0  0  0
    9.3957    7.6383    1.1255 H   0  0  0  0  0
   11.4120    8.7143    2.0081 H   0  0  0  0  0
   11.4424   10.5243    1.9454 H   0  0  0  0  0
   11.8177    8.5509   -0.4318 H   0  0  0  0  0
   13.7863   10.8415    0.6956 H   0  0  0  0  0
   14.9534   12.6890   -0.4443 H   0  0  0  0  0
   14.0627   13.6032   -2.5730 H   0  0  0  0  0
   12.0014   12.6365   -3.5605 H   0  0  0  0  0
   10.8344   10.7785   -2.4291 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3958494

>  <PubChem CID>
121315293

>  <Formula>
C22H27N5OS

>  <Molecular Weight>
409.552000

>  <IUPAC Name>
4-methyl-5-[4-methyl-5-[3-[(2S,3S)-2-phenyl-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4(C3)CC4C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CC[C@@]4(C3)C[C@H]4C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22-/m0/s1

>  <InChI Key>
AAPXNHMQKBDDJN-AVRDEDQJSA-N

