70679362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 34 35 35 36 37 2 5 12 5 17 19 12 17 20 42 19 23 43 24 32 50 24 33 51 28 34 62 28 35 63 13 14 15 17 38 16 39 18 40 18 19 41 21 22 26 44 27 45 29 30 25 46 26 27 47 48 31 49 36 56 37 57 36 37 33 52 53 54 55 35 58 59 60 61 64 65 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 5 13 14 3 1 13 12 15 17 38 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8.2788 8.7788 10.5109 6.1808 9.2788 11.3769 7.0468 14.9455 15.7546 3.4782 2.6691 8.7788 9.6448 7.9128 9.6448 7.9128 10.5109 8.7788 7.0468 12.2429 13.109 12.2429 6.1808 14.841 13.975 13.975 13.109 3.5827 5.3147 6.1808 4.4487 15.9237 16.4237 2.5 2 4.4487 5.3147 9.6448 7.3759 10.1818 8.7788 11.3769 7.5837 13.109 11.706 14.321 14.5119 13.109 4.1026 14.4848 15.8835 16.4901 15.7321 16.8385 16.9253 5.3147 6.7177 1.9336 2.6916 1.5851 1.4984 3.9389 2.5402 3.9118 5.3147 2.616 3.4826 2.75 0.25 2.616 1.25 -1.25 4.2445 2.8433 -4.2445 -2.8433 1.75 1.25 1.25 0.25 0.25 1.75 -0.25 -0.25 1.75 1.25 2.75 -1.75 3.25 2.75 1.75 3.25 -3.25 -1.25 -2.75 -2.75 4.4524 3.5864 -4.4524 -3.5864 -1.75 -3.25 1.87 1.56 -0.06 -0.87 0.63 -1.56 0.63 3.06 3.5877 1.44 3.87 -3.5877 4.6594 2.2368 4.7046 5.0421 3.1257 3.9508 -0.63 -3.06 -4.7046 -5.0421 -3.1257 -3.9508 -4.6594 -2.2368 -1.44 -3.87 3 3 8 8 8 8 8 8 8 8 8 8 8 8 12 13 20 20 21 22 23 23 25 25 29 30 31 31 14 17 21 22 26 27 29 30 26 27 36 37 36 37 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 962 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000162C580162C0000030608000000000000001D000001E00140400000D0CC1980431C082D060008902255253008200002102002888810864C888643EC0D1919430086AF402C8C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1',N4'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1',N4'-bis[4-(2-imidazolidinyl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>&apos;,4-<I>N</I>&apos;-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3&apos;-cyclohexa-1,5-diene]-1&apos;,4&apos;-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N',4-N'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1',N4'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-bis(4-imidazolidin-2-ylphenyl)spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27N7O4/c34-24(31-19-6-1-16(2-7-19)22-27-11-12-28-22)18-5-10-21(26(15-18)33-36-37(26)33)25(35)32-20-8-3-17(4-9-20)23-29-13-14-30-23/h1-10,15,21-23,27-30H,11-14H2,(H-,31,32,34,35)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APNQEXGGYQAWGT-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.22027740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N7O4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNC(N1)C2=CC=C(C=C2)NC(=O)C3C=CC(=CC34N5[O+]4O5)C(=O)NC6=CC=C(C=C6)C7NCCN7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNC(N1)C2=CC=C(C=C2)NC(=O)C3C=CC(=CC34N5[O+]4O5)C(=O)NC6=CC=C(C=C6)C7NCCN7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.22027740 37 2 0 2 0 0 0 0 1 -1