
 CHEMBL2172288

151160  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2172288

>  <PubChem CID>
71451749

>  <Formula>
C66H63N9O12S

>  <Molecular Weight>
1206.341000

>  <IUPAC Name>
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[4-[[[4-oxo-4-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]butanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(C2=CC=CC=C2N(C1)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5)NC(=O)CCC(=O)NCC6=CN(N=N6)CCOCCOCCOCCNC(=S)NC7=CC(=C(C=C7)C8=C9C=CC(=O)C=C9OC1=C8C=CC(=C1)O)C(=O)O

>  <Isomeric SMILES>
C1CC(C2=CC=CC=C2N(C1)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5)NC(=O)CCC(=O)NCC6=CN(N=N6)CCOCCOCCOCCNC(=S)NC7=CC(=C(C=C7)C8=C9C=CC(=O)C=C9OC1=C8C=CC(=C1)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)

>  <InChI Key>
BHGIBKQRMXLQED-UHFFFAOYSA-N

