
 CHEMBL3261378

161169  0  0  0  0  0  0  0  0999 V2000
   -6.8414   13.2642  -18.9058 B   0  0  0  0  0
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M  CHG  2   1  -1  84   1
M  END

>  <Chemical Name>
CHEMBL3261378

>  <PubChem CID>
90656230

>  <Formula>
C56H67BF2N11O20P3S

>  <Molecular Weight>
1387.997000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
[B-]1(N2C(=CC=C2C=CC3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)NCCCN4C=C(N=N4)CCNC(=O)COC5=CC=C(C=C5)CCCONC6=NC(=O)N(C=C6)C7C(C(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=C8[N+]1=C(C=C8)C9=CC=CS9)(F)F

>  <Isomeric SMILES>
[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)NCCCN4C=C(N=N4)CCNC(=O)COC5=CC=C(C=C5)CCCONC6=NC(=O)N(C=C6)[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=C8[N+]1=C(C=C8)C9=CC=CS9)(F)F

>  <InChI Std. ID>
InChI=1S/C56H67BF2N11O20P3S/c58-57(59)69-41(16-17-42(69)33-43-18-23-46(70(43)57)48-8-5-32-94-48)15-10-39-13-21-45(22-14-39)84-36-51(72)61-26-3-1-2-9-50(71)60-27-6-29-67-34-40(64-66-67)24-28-62-52(73)37-85-44-19-11-38(12-20-44)7-4-31-86-65-49-25-30-68(56(76)63-49)55-54(75)53(74)47(88-55)35-87-92(80,81)90-93(82,83)89-91(77,78)79/h5,8,10-23,25,30,32-34,47,53-55,74-75H,1-4,6-7,9,24,26-29,31,35-37H2,(H,60,71)(H,61,72)(H,62,73)(H,80,81)(H,82,83)(H,63,65,76)(H2,77,78,79)/b15-10+/t47-,53-,54-,55-/m1/s1

>  <InChI Key>
IKFGJXBDIZQEHP-NJFIWEGUSA-N

