
 CHEMBL2373082

241249  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  76   1
M  END

>  <Chemical Name>
CHEMBL2373082

>  <PubChem CID>
73353321

>  <Formula>
C91H115N18O16S+

>  <Molecular Weight>
1749.091000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC=N1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(=O)CC[N+]4=C(C(C5=C4C=CC6=CC=CC=C65)(C)C)C=CC=CC=CC=C7C(C8=C(N7CCC(=O)O)C=CC9=CC=CC=C98)(C)C)NC(=O)C(CCSC)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NC(=O)CC[N+]3=C(C(C4=C3C=CC5=CC=CC=C54)(C)C)/C=C/C=C/C=C/C=C/6\C(C7=C(N6CCC(=O)O)C=CC8=CC=CC=C87)(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC9=CNC=N9)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C91H114N18O16S/c1-52(2)42-65(104-83(119)62(92)38-41-126-10)87(123)105-67(44-58-46-94-51-99-58)85(121)97-49-77(115)107-81(53(3)4)89(125)100-54(5)82(118)103-66(43-57-45-95-63-27-21-20-24-59(57)63)88(124)102-64(32-35-73(93)111)84(120)96-47-75(113)101-68(50-110)86(122)98-48-76(114)106-74(112)36-39-108-69-33-30-55-22-16-18-25-60(55)79(69)90(6,7)71(108)28-14-12-11-13-15-29-72-91(8,9)80-61-26-19-17-23-56(61)31-34-70(80)109(72)40-37-78(116)117/h11-31,33-34,45-46,51-54,62,64-68,81,95,110H,32,35-44,47-50,92H2,1-10H3,(H14-,93,94,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125)/p+1/t54-,62+,64-,65-,66-,67-,68-,81-/m0/s1

>  <InChI Key>
ONFGCWWSIAHLOC-FGRIPHHNSA-O

