
 SCHEMBL2458105

 68 71  0  0  0  0  0  0  0  0999 V2000
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    4.7046    3.4376    0.3491 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2458105

>  <PubChem CID>
11854857

>  <Formula>
C27H35NO4S

>  <Molecular Weight>
469.640000

>  <IUPAC Name>


>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1OCCCNC(=O)CO)C)CCC(=O)C2=C3CC4C(C3=C(S2)C)C4(C)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1OCCCNC(=O)CO)C)CCC(=O)C2=C3C[C@@H]4[C@H](C3=C(S2)C)C4(C)C

>  <InChI Std. ID>
InChI=1S/C27H35NO4S/c1-15-11-18(12-16(2)25(15)32-10-6-9-28-22(31)14-29)7-8-21(30)26-19-13-20-24(27(20,4)5)23(19)17(3)33-26/h11-12,20,24,29H,6-10,13-14H2,1-5H3,(H,28,31)/t20-,24-/m1/s1

>  <InChI Key>
AALJXEDSLAMLQM-HYBUGGRVSA-N

