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-5.5055 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 15 15 27 27 29 30 39 40 41 42 57 58 59 60 61 62 77 77 78 78 80 81 82 83 84 85 86 82 83 79 80 31 32 43 47 44 48 63 64 25 26 69 70 79 81 80 84 83 87 85 86 88 87 88 2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00140000000D3CE1980633CE83D00400A903A5F25E04820800242000088881AD4CD88E663E84F5BB9739A8EEF71398E9C7BAC8308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N1,N9-bis(3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-1-<I>N</I>,9-<I>N</I>-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4,6-dimethyl-3-oxidanylidene-N1,N9-bis[7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N,N'-bis(3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl)-3-keto-4,6-dimethyl-phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H86N12O16/c1-27(2)44-59(82)71-23-17-19-38(71)73(86)32(10)25-40(75)69(15)50(29(5)6)61(84)88-35(13)46(57(80)65-44)67-55(78)37-22-21-31(9)53-48(37)64-49-42(43(63)52(77)34(12)54(49)90-53)56(79)68-47-36(14)89-62(85)51(30(7)8)70(16)41(76)26-33(11)74(87)39-20-18-24-72(39)60(83)45(28(3)4)66-58(47)81/h21-22,27-30,32-33,35-36,38-39,44-47,50-51H,17-20,23-26H2,1-16H3,(H4-2,63,64,65,66,67,68,78,79,80,81)/p+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADUJVBRESFOZER-UHFFFAOYSA-P Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1256.64412477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H88N12O16+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1257.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N2CCCC2[N+]1=O)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CC([N+](=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C)C)C(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N2CCCC2[N+]1=O)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CC([N+](=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C)C)C(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 355 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1256.64412477 90 12 0 12 0 0 0 0 1 -1