
 CHEMBL574212

149157  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  13  -1  22   1
M  END

>  <Chemical Name>
CHEMBL574212

>  <PubChem CID>
45483968

>  <Formula>
C60H69ClN10O8S

>  <Molecular Weight>
1125.784000

>  <IUPAC Name>
(2Z)-2-[(2E,4E)-5-[1-[6-[2-[5-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2R,3S,4R,5S)-2,3-dihydroxy-1-(methylcarbamoyl)-4-bicyclo[3.1.0]hexanyl]purin-2-yl]pent-4-ynoylamino]ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)NCCNC(=O)CCC#CC5=NC6=C(C(=N5)NCC7=CC(=CC=C7)Cl)N=CN6C8C9CC9(C(C8O)O)C(=O)NC)(C)C

>  <Isomeric SMILES>
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)NCCNC(=O)CCC#CC5=NC6=C(C(=N5)NCC7=CC(=CC=C7)Cl)N=CN6[C@@H]8[C@H]9C[C@@]9([C@H]([C@H]8O)O)C(=O)NC)(C)C

>  <InChI Std. ID>
InChI=1S/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/m1/s1

>  <InChI Key>
BJRYADSSKIBSOD-HMXAIGQHSA-N

