
 CHEMBL2413100

115123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2413100

>  <PubChem CID>
73346039

>  <Formula>
C49H45N9O11S

>  <Molecular Weight>
968.011000

>  <IUPAC Name>
5-[2-[[2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1=CC(=O)C=C2C1C(C3=C(O2)C=C(C=C3)O)C4=C(C=C(C=C4)NC(=S)NCCNC(=O)CC5=CC=C(C=C5)NC(=O)CC6=CC=C(C=C6)NC7=NC=NC8=C7N=CN8C9C(C(C(O9)CO)O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC(=O)C=C2C1C(C3=C(O2)C=C(C=C3)O)C4=C(C=C(C=C4)NC(=S)NCCNC(=O)CC5=CC=C(C=C5)NC(=O)CC6=CC=C(C=C6)NC7=NC=NC8=C7N=CN8[C@H]9[C@@H]([C@@H]([C@H](O9)CO)O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C49H45N9O11S/c59-22-38-43(64)44(65)47(69-38)58-24-54-42-45(52-23-53-46(42)58)56-28-7-3-26(4-8-28)18-40(63)55-27-5-1-25(2-6-27)17-39(62)50-15-16-51-49(70)57-29-9-12-32(35(19-29)48(66)67)41-33-13-10-30(60)20-36(33)68-37-21-31(61)11-14-34(37)41/h1-14,19-21,23-24,33,38,41,43-44,47,59,61,64-65H,15-18,22H2,(H,50,62)(H,55,63)(H,66,67)(H2,51,57,70)(H,52,53,56)/t33?,38-,41?,43-,44-,47-/m1/s1

>  <InChI Key>
CPTDFIFLVWEGLY-PFVSQMSBSA-N

