
 CHEMBL1257447

 56 60  0  0  0  0  0  0  0  0999 V2000
   -1.3003    9.6943    4.9015 C   0  0  0  0  0
   -1.9228    8.8821    3.8314 C   0  0  0  0  0
   -1.4044    8.4979    2.6004 C   0  0  0  0  0
   -2.3873    7.7500    1.9869 O   0  0  0  0  0
   -3.4162    7.7346    2.8725 C   0  0  0  0  0
   -3.2034    8.3915    3.9851 N   0  0  0  0  0
   -0.1220    8.7578    2.0260 C   0  0  0  0  0
    0.8585    9.3863    2.6457 N   0  0  0  0  0
    1.9627    9.3715    1.8274 N   0  0  0  0  0
    1.6297    8.7476    0.7217 C   0  0  0  0  0
    0.3143    8.3766    0.7774 N   0  0  0  0  0
   -0.4623    7.6966   -0.2271 C   0  0  0  0  0
    2.6782    8.3896   -0.6039 S   0  0  0  0  0
    4.3052    8.5166    0.2069 C   0  0  0  0  0
    5.3888    8.0367   -0.7598 C   0  0  0  0  0
    6.7822    8.0076   -0.1172 C   0  0  0  0  0
    7.2485    9.3007    0.3954 N   0  0  0  0  0
    8.4389    9.1151    1.2801 C   0  0  0  0  0
    9.1859   10.4255    1.6934 C   0  0  0  0  0
    9.3685   11.1700    0.4318 C   0  0  0  0  0
    9.1796   12.4815   -0.2125 C   0  0  0  0  0
    7.9542   11.5826   -0.0280 C   0  0  0  0  0
    7.4416   10.3135   -0.6894 C   0  0  0  0  0
    6.8507   12.3885    0.7118 C   0  0  0  0  0
    6.1475   11.9176    1.8347 C   0  0  0  0  0
    5.1222   12.6555    2.4360 C   0  0  0  0  0
    4.7687   13.9003    1.9294 C   0  0  0  0  0
    5.4327   14.3978    0.8150 C   0  0  0  0  0
    6.4469   13.6465    0.2141 C   0  0  0  0  0
   -0.2934    9.3357    5.1332 H   0  0  0  0  0
   -1.8909    9.6411    5.8210 H   0  0  0  0  0
   -1.2396   10.7429    4.5965 H   0  0  0  0  0
   -4.3015    7.1880    2.5800 H   0  0  0  0  0
   -1.4175    8.2141   -0.3484 H   0  0  0  0  0
   -0.6185    6.6649    0.0973 H   0  0  0  0  0
    0.0491    7.7050   -1.1905 H   0  0  0  0  0
    4.3070    7.8921    1.1075 H   0  0  0  0  0
    4.4744    9.5566    0.5030 H   0  0  0  0  0
    5.3994    8.6571   -1.6637 H   0  0  0  0  0
    5.1593    7.0150   -1.0903 H   0  0  0  0  0
    7.5011    7.6061   -0.8424 H   0  0  0  0  0
    6.7407    7.2879    0.7108 H   0  0  0  0  0
    9.1633    8.4698    0.7637 H   0  0  0  0  0
    8.1331    8.5912    2.1933 H   0  0  0  0  0
    8.6427   10.9866    2.4572 H   0  0  0  0  0
   10.1590   10.1645    2.1241 H   0  0  0  0  0
   10.0012   10.5449   -0.2043 H   0  0  0  0  0
    9.3221   13.3533    0.4183 H   0  0  0  0  0
    9.5360   12.6245   -1.2270 H   0  0  0  0  0
    6.4913   10.5333   -1.1874 H   0  0  0  0  0
    8.1375    9.9454   -1.4543 H   0  0  0  0  0
    6.3697   10.9365    2.2472 H   0  0  0  0  0
    4.5917   12.2434    3.2910 H   0  0  0  0  0
    3.9704   14.4713    2.3931 H   0  0  0  0  0
    5.1573   15.3652    0.4041 H   0  0  0  0  0
    6.9361   14.0516   -0.6699 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 23  1  0  0  0
 17 18  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 22  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 50  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>
CHEMBL1257447

>  <PubChem CID>
52948653

>  <Formula>
C22H27N5OS

>  <Molecular Weight>
409.552000

>  <IUPAC Name>
4-methyl-5-[4-methyl-5-[3-(6-phenyl-4-azabicyclo[4.1.0]heptan-4-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4CC4(C3)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4CC4(C3)C5=CC=CC=C5

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

>  <InChI Key>
ACFIBJLBHXWBFG-UHFFFAOYSA-N

