
 CHEMBL3983937

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.7368    0.5504   -0.3257 C   0  0  0  0  0
    1.1599    0.7079   -1.7364 C   0  0  0  0  0
    1.9084    1.7134   -2.3395 C   0  0  0  0  0
    2.0072    1.3676   -3.6714 O   0  0  0  0  0
    1.3267    0.1988   -3.7821 C   0  0  0  0  0
    0.7972   -0.2428   -2.6684 N   0  0  0  0  0
    2.5096    2.8814   -1.7760 C   0  0  0  0  0
    2.4301    3.2241   -0.5043 N   0  0  0  0  0
    3.1874    4.3527   -0.3147 N   0  0  0  0  0
    3.7094    4.6822   -1.4726 C   0  0  0  0  0
    3.2818    3.8117   -2.4374 N   0  0  0  0  0
    3.5622    3.8335   -3.8490 C   0  0  0  0  0
    4.8064    5.9911   -1.7544 S   0  0  0  0  0
    4.9558    6.6638   -0.0692 C   0  0  0  0  0
    5.9294    7.8408    0.0135 C   0  0  0  0  0
    7.4026    7.4196   -0.1080 C   0  0  0  0  0
    8.3230    8.5521    0.0521 N   0  0  0  0  0
    9.7257    8.1477   -0.1241 C   0  0  0  0  0
   10.4946    9.3506    0.4119 C   0  0  0  0  0
    9.6059    9.8416    1.5215 C   0  0  0  0  0
    8.2548    9.1761    1.3828 C   0  0  0  0  0
    9.6996   11.2954    1.9206 C   0  0  0  0  0
   10.0873   10.2314    2.9167 C   0  0  0  0  0
   11.5220   10.0874    3.3628 C   0  0  0  0  0
   12.1334    8.8263    3.4601 C   0  0  0  0  0
   13.4485    8.6847    3.9124 C   0  0  0  0  0
   14.1777    9.8068    4.2940 C   0  0  0  0  0
   13.5914   11.0666    4.2253 C   0  0  0  0  0
   12.2777   11.2007    3.7681 C   0  0  0  0  0
    1.4579    0.9861    0.3706 H   0  0  0  0  0
    0.6402   -0.5106   -0.0737 H   0  0  0  0  0
   -0.2353    1.0276   -0.1684 H   0  0  0  0  0
    1.2873   -0.2513   -4.7634 H   0  0  0  0  0
    4.0912    2.9151   -4.1165 H   0  0  0  0  0
    4.1827    4.6897   -4.1174 H   0  0  0  0  0
    2.6139    3.9066   -4.3896 H   0  0  0  0  0
    5.2726    5.8706    0.6169 H   0  0  0  0  0
    3.9642    7.0054    0.2476 H   0  0  0  0  0
    5.7681    8.3128    0.9903 H   0  0  0  0  0
    5.6855    8.5981   -0.7418 H   0  0  0  0  0
    7.5650    6.9817   -1.1003 H   0  0  0  0  0
    7.6237    6.6356    0.6284 H   0  0  0  0  0
    9.9718    7.9474   -1.1717 H   0  0  0  0  0
    9.9632    7.2571    0.4725 H   0  0  0  0  0
   10.5849   10.1181   -0.3661 H   0  0  0  0  0
   11.4987    9.0641    0.7320 H   0  0  0  0  0
    8.1323    8.4297    2.1771 H   0  0  0  0  0
    7.4375    9.9024    1.4329 H   0  0  0  0  0
    8.7820   11.8453    2.0978 H   0  0  0  0  0
   10.4781   11.8978    1.4642 H   0  0  0  0  0
    9.3699   10.0752    3.7228 H   0  0  0  0  0
   11.5730    7.9376    3.1774 H   0  0  0  0  0
   13.8984    7.6975    3.9711 H   0  0  0  0  0
   15.1986    9.6995    4.6504 H   0  0  0  0  0
   14.1507   11.9464    4.5323 H   0  0  0  0  0
   11.8310   12.1922    3.7353 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>
CHEMBL3983937

>  <PubChem CID>
121304458

>  <Formula>
C22H27N5OS

>  <Molecular Weight>
409.552000

>  <IUPAC Name>
4-methyl-5-[4-methyl-5-[3-[(2S,3R)-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-PGRDOPGGSA-N

