
 CHEMBL2028836

 95100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2028836

>  <PubChem CID>
70696204

>  <Formula>
C35H46N8O5S

>  <Molecular Weight>
690.864000

>  <IUPAC Name>


>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(=O)NC(C(=O)N2CC3=CC=CC=C3CC2C(=O)N4C5CCCCC5CC4C(=O)NC(C1=O)CCCN=C(N)N)CC6=CC=CS6

>  <Isomeric SMILES>
CN1CC(=O)N[C@H](C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N4[C@@H](CC5C4CCCC5)C(=O)N[C@H](C1=O)CCCN=C(N)N)CC6=CC=CS6

>  <InChI Std. ID>
InChI=1S/C35H46N8O5S/c1-41-20-30(44)39-26(18-24-11-7-15-49-24)33(47)42-19-23-10-3-2-8-21(23)16-29(42)34(48)43-27-13-5-4-9-22(27)17-28(43)31(45)40-25(32(41)46)12-6-14-38-35(36)37/h2-3,7-8,10-11,15,22,25-29H,4-6,9,12-14,16-20H2,1H3,(H,39,44)(H,40,45)(H4,36,37,38)/t22?,25-,26-,27?,28-,29+/m0/s1

>  <InChI Key>
WSZUTSURXSTKCG-LNLYFYMVSA-N

