
 CHEMBL3901913

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.6079   -1.2933    0.4443 C   0  0  0  0  0
    1.4136   -2.5023    0.7051 C   0  0  0  0  0
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   14.2286   -3.1898    2.9664 C   0  0  0  0  0
   15.0820   -2.6838    4.1206 C   0  0  0  0  0
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   13.3007   -0.1316    4.0288 C   0  0  0  0  0
   12.2552   -0.6010    4.4593 O   0  0  0  0  0
   13.8771    1.0276    4.4717 O   0  0  0  0  0
   13.1918    1.6810    5.5425 C   0  0  0  0  0
   -0.2837   -1.2731    1.0784 H   0  0  0  0  0
    0.2778   -1.2671   -0.5995 H   0  0  0  0  0
    1.1951   -0.3922    0.6423 H   0  0  0  0  0
    0.9591   -3.3132    2.6951 H   0  0  0  0  0
    2.7645   -5.2272    1.9538 H   0  0  0  0  0
    3.7382   -5.7799   -0.5912 H   0  0  0  0  0
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    5.3160   -3.2621   -0.8700 H   0  0  0  0  0
    8.2416   -3.0514   -0.2670 H   0  0  0  0  0
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   14.4825   -2.6159    5.0357 H   0  0  0  0  0
   15.9405   -3.3309    4.3219 H   0  0  0  0  0
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   13.9224    2.2870    6.0868 H   0  0  0  0  0
   12.7522    0.9711    6.2504 H   0  0  0  0  0
   12.4246    2.3428    5.1327 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
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 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3901913

>  <PubChem CID>
71526067

>  <Formula>
C27H29N3O7S

>  <Molecular Weight>
539.603000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N5CCCC5C(=O)OC

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N5CCC[C@@H]5C(=O)OC

>  <InChI Std. ID>
InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1

>  <InChI Key>
HDQNDRCZSVEGSG-QHGAOEGBSA-N

