PRD_002275

Summary

Program	Version	Name
OpenEye OEToolkits	2.0.6	[azanyl-[3-[(2~{S},8~{S},11~{S},14~{S},17~{S},20~{S},23~{S})-14,17,20-tris(2-azanyl-2-oxidanylidene-ethyl)-11-[(2~{S})-butan-2-yl]-8-(2-hydroxy-2-oxoethyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-23-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propylamino]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H58N14O13/c1-5-15(4)27-34(62)47-18(10-22(37)51)30(58)45-17(9-21(36)50)29(57)46-19(11-23(38)52)31(59)48-26(14(2)3)33(61)44-16(7-6-8-41-35(39)40)28(56)42-13-24(53)43-20(12-25(54)55)32(60)49-27/h14-20,26-27H,5-13H2,1-4H3,(H2,36,50)(H2,37,51)(H2,38,52)(H,42,56)(H,43,53)(H,44,61)(H,45,58)(H,46,57)(H,47,62)(H,48,59)(H,49,60)(H,54,55)(H4,39,40,41)/p+1/t15-,16-,17-,18-,19-,20-,26-,27-/m0/s1
InChIKey	InChI	1.06	JCIDYPJYIOJKQD-YMWZNYLUSA-O
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(C)C
SMILES	CACTVS	3.385	CC[CH](C)[CH]1NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC1=O)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(=O)O)CCCNC(=[NH2+])N)C(C)C)CC(=O)N)CC(=O)N)CC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)O)CCCNC(=[NH2+])N)C(C)C)CC(=O)N)CC(=O)N)CC(=O)N