
 CHEMBL402422

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.9300   -0.2126   -2.0834 C   0  0  0  0  0
    3.3088   -0.3412   -2.6055 C   0  0  0  0  0
    4.3639    0.5617   -2.5832 C   0  0  0  0  0
    5.4147   -0.0563   -3.2286 O   0  0  0  0  0
    4.9363   -1.2758   -3.5823 C   0  0  0  0  0
    3.6895   -1.5011   -3.2511 N   0  0  0  0  0
    4.4478    1.8733   -2.0242 C   0  0  0  0  0
    3.7200    2.3094   -1.0149 N   0  0  0  0  0
    4.1187    3.5920   -0.7205 N   0  0  0  0  0
    5.0662    3.9159   -1.5666 C   0  0  0  0  0
    5.2947    2.8780   -2.4282 N   0  0  0  0  0
    6.2047    2.8483   -3.5434 C   0  0  0  0  0
    5.9292    5.4099   -1.6287 S   0  0  0  0  0
    5.3918    6.2013   -0.0767 C   0  0  0  0  0
    6.0926    7.5485    0.1314 C   0  0  0  0  0
    7.5984    7.3997    0.4064 C   0  0  0  0  0
    8.2940    8.6801    0.6573 N   0  0  0  0  0
    8.2204    9.5777   -0.5090 C   0  0  0  0  0
    9.1975   10.7635   -0.4878 C   0  0  0  0  0
   10.5865   10.4602   -1.0250 C   0  0  0  0  0
   11.2570    9.2282   -0.7901 C   0  0  0  0  0
   10.6902    8.0842    0.0153 C   0  0  0  0  0
    9.6785    8.4444    1.1100 C   0  0  0  0  0
   12.5237    9.0723   -1.4004 C   0  0  0  0  0
   13.0776   10.1043   -2.1359 C   0  0  0  0  0
   12.4837   11.3356   -2.3415 C   0  0  0  0  0
   11.2192   11.4890   -1.7652 C   0  0  0  0  0
   14.2864    9.6870   -2.6101 O   0  0  0  0  0
   14.4014    8.4097   -2.1327 C   0  0  0  0  0
   13.3837    7.9961   -1.4044 N   0  0  0  0  0
   15.6239    7.6741   -2.5098 C   0  0  0  0  0
    1.6973    0.8071   -1.7661 H   0  0  0  0  0
    1.7861   -0.8807   -1.2290 H   0  0  0  0  0
    1.2084   -0.4891   -2.8592 H   0  0  0  0  0
    5.6183   -1.9348   -4.0993 H   0  0  0  0  0
    5.8241    2.1793   -4.3196 H   0  0  0  0  0
    7.1792    2.5051   -3.1851 H   0  0  0  0  0
    6.2899    3.8453   -3.9842 H   0  0  0  0  0
    5.5970    5.5349    0.7680 H   0  0  0  0  0
    4.3101    6.3644   -0.1268 H   0  0  0  0  0
    5.6267    8.0500    0.9892 H   0  0  0  0  0
    5.9089    8.1856   -0.7418 H   0  0  0  0  0
    8.0840    6.8695   -0.4196 H   0  0  0  0  0
    7.7013    6.7636    1.2950 H   0  0  0  0  0
    7.2105   10.0048   -0.5236 H   0  0  0  0  0
    8.3444    9.0216   -1.4479 H   0  0  0  0  0
    9.2798   11.1995    0.5157 H   0  0  0  0  0
    8.7501   11.5439   -1.1187 H   0  0  0  0  0
   11.5292    7.5851    0.5187 H   0  0  0  0  0
   10.2740    7.3443   -0.6784 H   0  0  0  0  0
    9.6711    7.6388    1.8563 H   0  0  0  0  0
   10.0281    9.3221    1.6684 H   0  0  0  0  0
   12.9604   12.1172   -2.9179 H   0  0  0  0  0
   10.7067   12.4412   -1.9107 H   0  0  0  0  0
   16.4850    8.3468   -2.5698 H   0  0  0  0  0
   15.4897    7.1936   -3.4839 H   0  0  0  0  0
   15.8483    6.8979   -1.7715 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  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
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 10 13  1  0  0  0
 11 12  1  0  0  0
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 13 14  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
 17 23  1  0  0  0
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 20 21  2  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402422

>  <PubChem CID>
44454358

>  <Formula>
C22H26N6O2S

>  <Molecular Weight>
438.550000

>  <IUPAC Name>
2-methyl-8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4=C(CC3)C5=C(C=C4)OC(=N5)C

>  <Isomeric SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4=C(CC3)C5=C(C=C4)OC(=N5)C

>  <InChI Std. ID>
InChI=1S/C22H26N6O2S/c1-14-20(29-13-23-14)21-25-26-22(27(21)3)31-12-4-9-28-10-7-16-5-6-18-19(17(16)8-11-28)24-15(2)30-18/h5-6,13H,4,7-12H2,1-3H3

>  <InChI Key>
AHTVKTAOAOXKMG-UHFFFAOYSA-N

