
 CHEMBL3976863

 72 76  0  0  0  0  0  0  0  0999 V2000
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    1.3592   -1.0197   -2.0611 H   0  0  0  0  0
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    4.1194    1.9982    1.4297 H   0  0  0  0  0
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   11.3358   -9.3861   -0.2897 H   0  0  0  0  0
    9.2899   -9.8552   -1.3796 H   0  0  0  0  0
    8.9738  -10.7626    0.1079 H   0  0  0  0  0
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    9.3838   -4.7552   -3.3543 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3976863

>  <PubChem CID>
71526065

>  <Formula>
C29H32FN3O6S

>  <Molecular Weight>
569.648000

>  <IUPAC Name>
propan-2-yl (2S)-1-[2-fluoro-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4F)C(=O)N5CCCC5C(=O)OC(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4F)C(=O)N5CCC[C@H]5C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C29H32FN3O6S/c1-15(2)38-29(37)19-9-5-13-33(19)28(36)17-7-4-8-18(22(17)30)31-24-25(27(35)26(24)34)32-23(21-10-6-14-40-21)20-12-11-16(3)39-20/h4,7-8,11-12,15,19,21,23,31-32H,5-6,9-10,13-14H2,1-3H3/t19-,21?,23?/m0/s1

>  <InChI Key>
AFOYTVCGGOVKKI-YGWXTMFKSA-N

