
 CHEMBL522959

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.0019   -0.8064   -0.0458 C   0  0  0  0  0
    2.0581    0.4088    0.0074 C   0  0  0  0  0
    1.5470    0.6404   -1.4331 C   0  0  0  0  0
    0.8115    0.0228    0.8432 C   0  0  0  0  0
    2.7174    1.7226    0.6013 C   0  0  0  0  0
    2.9786    1.6749    2.1152 C   0  0  0  0  0
    3.9123    0.7885    2.6832 C   0  0  0  0  0
    4.0495    0.7638    4.0557 C   0  0  0  0  0
    3.3337    1.6038    4.8723 C   0  0  0  0  0
    2.4428    2.5196    4.3611 C   0  0  0  0  0
    2.2639    2.5504    2.9728 C   0  0  0  0  0
    3.6159    1.4135    6.1886 O   0  0  0  0  0
    4.5572    0.3227    6.1082 C   0  0  0  0  0
    4.8715   -0.0644    4.7545 O   0  0  0  0  0
    3.9766    2.1310   -0.0599 N   0  0  0  0  0
    3.9377    3.1041   -1.0324 C   0  0  0  0  0
    2.9000    3.2777   -1.8527 N   0  0  0  0  0
    3.2918    4.5311   -2.8606 S   0  0  0  0  0
    4.7622    4.9550   -2.2346 N   0  0  0  0  0
    5.0144    4.0980   -1.2343 C   0  0  0  0  0
    6.1453    4.1477   -0.4607 N   0  0  0  0  0
    7.0588    5.2350   -0.3692 C   0  0  0  0  0
    6.6329    6.5638   -0.5118 C   0  0  0  0  0
    7.5447    7.6167   -0.5600 C   0  0  0  0  0
    8.9086    7.3619   -0.4381 C   0  0  0  0  0
    9.3663    6.0602   -0.1955 C   0  0  0  0  0
    8.4340    4.9982   -0.1936 C   0  0  0  0  0
    8.8195    3.6799   -0.0635 O   0  0  0  0  0
   10.8218    5.7669   -0.0743 C   0  0  0  0  0
   11.1852    4.6489   -0.4578 O   0  0  0  0  0
   11.7306    6.7043    0.4291 N   0  0  0  0  0
   11.4130    7.7385    1.4065 C   0  0  0  0  0
   13.1409    6.3627    0.3330 C   0  0  0  0  0
    3.2085   -1.2137    0.9468 H   0  0  0  0  0
    3.9520   -0.5593   -0.5297 H   0  0  0  0  0
    2.5495   -1.6257   -0.6187 H   0  0  0  0  0
    2.3732    0.7692   -2.1385 H   0  0  0  0  0
    0.8872    1.5132   -1.4868 H   0  0  0  0  0
    0.9660   -0.2184   -1.7916 H   0  0  0  0  0
    1.0748   -0.2675    1.8653 H   0  0  0  0  0
    0.2834   -0.8289    0.3980 H   0  0  0  0  0
    0.1018    0.8565    0.8989 H   0  0  0  0  0
    1.9779    2.5248    0.4592 H   0  0  0  0  0
    4.5151    0.1227    2.0763 H   0  0  0  0  0
    1.8926    3.1874    5.0143 H   0  0  0  0  0
    1.5532    3.2632    2.5566 H   0  0  0  0  0
    5.4840    0.6194    6.6117 H   0  0  0  0  0
    4.1348   -0.5433    6.6319 H   0  0  0  0  0
    4.7372    2.2316    0.6065 H   0  0  0  0  0
    6.6074    3.2729   -0.2178 H   0  0  0  0  0
    5.5740    6.7889   -0.6183 H   0  0  0  0  0
    7.1858    8.6301   -0.7217 H   0  0  0  0  0
    9.6032    8.1894   -0.5518 H   0  0  0  0  0
    9.7913    3.6518   -0.2163 H   0  0  0  0  0
   10.3456    7.8486    1.5902 H   0  0  0  0  0
   11.8306    8.6878    1.0559 H   0  0  0  0  0
   11.8822    7.4726    2.3592 H   0  0  0  0  0
   13.4132    5.7505    1.1983 H   0  0  0  0  0
   13.7417    7.2768    0.3212 H   0  0  0  0  0
   13.3435    5.7973   -0.5816 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
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  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
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 11 46  1  0  0  0
 12 13  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL522959

>  <PubChem CID>
135937901

>  <Formula>
C23H27N5O4S

>  <Molecular Weight>
469.560000

>  <IUPAC Name>
3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)C(C1=CC2=C(C=C1)OCO2)NC3=NSN=C3NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC(C)(C)[C@H](C1=CC2=C(C=C1)OCO2)NC3=NSN=C3NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C23H27N5O4S/c1-23(2,3)19(13-9-10-16-17(11-13)32-12-31-16)25-21-20(26-33-27-21)24-15-8-6-7-14(18(15)29)22(30)28(4)5/h6-11,19,29H,12H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1

>  <InChI Key>
FIBJPCXODZVPBQ-IBGZPJMESA-N

