
 CHEMBL3759523

263267  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3759523

>  <PubChem CID>
127028945

>  <Formula>
C88H141N19O12S3

>  <Molecular Weight>
1753.397000

>  <IUPAC Name>


>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCSCC1=CC2=CC(=C1)CSCC(NC(=O)CCCCCNC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(CSC2)N)CC4=CC=CC=C4)CC(C)C)CC5=CC=CC=C5)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCSCC1=CC2=CC(=C1)CSC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CSC2)N)CC4=CC=CC=C4)CC(C)C)CC5=CC=CC=C5)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C88H141N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-47-120-55-63-49-64-51-65(50-63)57-122-59-73(78(91)111)101-77(110)41-26-20-28-43-97-80(113)72(54-75(90)108)106-81(114)67(37-30-44-98-87(92)93)102-85(118)74-39-32-46-107(74)86(119)68(38-31-45-99-88(94)95)103-84(117)71(53-62-35-23-18-24-36-62)105-82(115)69(48-60(2)3)104-83(116)70(52-61-33-21-17-22-34-61)100-76(109)40-25-19-27-42-96-79(112)66(89)58-121-56-64/h17-18,21-24,33-36,49-51,60,66-74H,4-16,19-20,25-32,37-48,52-59,89H2,1-3H3,(H2,90,108)(H2,91,111)(H,96,112)(H,97,113)(H,100,109)(H,101,110)(H,102,118)(H,103,117)(H,104,116)(H,105,115)(H,106,114)(H4,92,93,98)(H4,94,95,99)/t66-,67+,68+,69+,70+,71+,72+,73-,74+/m1/s1

>  <InChI Key>
GZODPDQDUVZUPV-IRDNKCIVSA-N

