
 CHEMBL267360

130135  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  47   1
M  END

>  <Chemical Name>
CHEMBL267360

>  <PubChem CID>
44422995

>  <Formula>
C45H63N12O9S+

>  <Molecular Weight>
948.134000

>  <IUPAC Name>


>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C3N(CCS3)C(=O)C(NC1=O)CC4=C[N+](=CN4)C)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3N(CCS3)C(=O)[C@@H](NC1=O)CC4=C[N+](=CN4)C)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C45H62N12O9S/c1-4-5-12-32(50-26(2)58)39(61)52-34-22-37(59)47-16-9-8-14-31(38(46)60)51-40(62)33(20-27-23-48-30-13-7-6-11-29(27)30)53-42(64)36-15-10-17-56(36)44(66)45-57(18-19-67-45)43(65)35(54-41(34)63)21-28-24-55(3)25-49-28/h6-7,11,13,23-25,31-36,45,48H,4-5,8-10,12,14-22H2,1-3H3,(H8,46,47,50,51,52,53,54,58,59,60,61,62,63,64)/p+1/t31-,32-,33-,34-,35-,36-,45+/m0/s1

>  <InChI Key>
AIZHWXFTASQVBK-ZPRPHTNVSA-O

