PC-Compounds ::= { { id { id cid 10649 }, atoms { aid { 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { cl, cl, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 15, 17, 19, 16, 18, 20, 25, 73, 74, 26, 75, 76, 8, 9, 37, 38, 10, 39, 40, 11, 41, 42, 12, 43, 44, 13, 45, 46, 14, 47, 48, 15, 49, 50, 16, 51, 52, 53, 54, 55, 56, 21, 27, 22, 28, 23, 29, 24, 30, 25, 31, 26, 32, 25, 57, 26, 58, 33, 59, 34, 60, 61, 62, 63, 64, 65, 66, 35, 67, 36, 68, 35, 69, 36, 70, 71, 72 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 25281, 10, -4 }, { 0, 10, 0 }, { 125882, 10, -4 }, { 8258, 10, -3 }, { 125882, 10, -4 }, { 8258, 10, -3 }, { 108561, 10, -4 }, { 99901, 10, -4 }, { 108561, 10, -4 }, { 99901, 10, -4 }, { 117221, 10, -4 }, { 9124, 10, -3 }, { 117221, 10, -4 }, { 9124, 10, -3 }, { 125882, 10, -4 }, { 8258, 10, -3 }, { 134542, 10, -4 }, { 7392, 10, -3 }, { 117221, 10, -4 }, { 9124, 10, -3 }, { 134542, 10, -4 }, { 7392, 10, -3 }, { 117221, 10, -4 }, { 9124, 10, -3 }, { 125882, 10, -4 }, { 8258, 10, -3 }, { 143481, 10, -4 }, { 64981, 10, -4 }, { 108561, 10, -4 }, { 99901, 10, -4 }, { 143481, 10, -4 }, { 64981, 10, -4 }, { 152542, 10, -4 }, { 5592, 10, -3 }, { 152542, 10, -4 }, { 5592, 10, -3 }, { 114667, 10, -4 }, { 110682, 10, -4 }, { 93795, 10, -4 }, { 9778, 10, -3 }, { 102455, 10, -4 }, { 106441, 10, -4 }, { 106007, 10, -4 }, { 102021, 10, -4 }, { 123327, 10, -4 }, { 119342, 10, -4 }, { 85135, 10, -4 }, { 8912, 10, -3 }, { 111116, 10, -4 }, { 115101, 10, -4 }, { 97346, 10, -4 }, { 93361, 10, -4 }, { 131987, 10, -4 }, { 128002, 10, -4 }, { 76474, 10, -4 }, { 8046, 10, -3 }, { 111852, 10, -4 }, { 9661, 10, -3 }, { 14341, 10, -3 }, { 65052, 10, -4 }, { 111661, 10, -4 }, { 103192, 10, -4 }, { 105461, 10, -4 }, { 96801, 10, -4 }, { 10527, 10, -3 }, { 103001, 10, -4 }, { 14341, 10, -3 }, { 65052, 10, -4 }, { 157899, 10, -4 }, { 50563, 10, -4 }, { 157899, 10, -4 }, { 50563, 10, -4 }, { 120512, 10, -4 }, { 131251, 10, -4 }, { 8795, 10, -3 }, { 77211, 10, -4 } }, y { { 73072, 10, -4 }, { 73072, 10, -4 }, { 331, 10, -2 }, { 1181, 10, -2 }, { 31, 10, -2 }, { 1481, 10, -2 }, { 731, 10, -2 }, { 781, 10, -2 }, { 631, 10, -2 }, { 881, 10, -2 }, { 581, 10, -2 }, { 931, 10, -2 }, { 481, 10, -2 }, { 1031, 10, -2 }, { 431, 10, -2 }, { 1081, 10, -2 }, { 281, 10, -2 }, { 1231, 10, -2 }, { 281, 10, -2 }, { 1231, 10, -2 }, { 181, 10, -2 }, { 1331, 10, -2 }, { 181, 10, -2 }, { 1331, 10, -2 }, { 131, 10, -2 }, { 1381, 10, -2 }, { 33447, 10, -4 }, { 117753, 10, -4 }, { 331, 10, -2 }, { 1181, 10, -2 }, { 12753, 10, -4 }, { 138447, 10, -4 }, { 28308, 10, -4 }, { 122892, 10, -4 }, { 17892, 10, -4 }, { 133308, 10, -4 }, { 72023, 10, -4 }, { 78926, 10, -4 }, { 79177, 10, -4 }, { 72274, 10, -4 }, { 64177, 10, -4 }, { 57274, 10, -4 }, { 87023, 10, -4 }, { 93926, 10, -4 }, { 57023, 10, -4 }, { 63926, 10, -4 }, { 94177, 10, -4 }, { 87274, 10, -4 }, { 49177, 10, -4 }, { 42274, 10, -4 }, { 102023, 10, -4 }, { 108926, 10, -4 }, { 42023, 10, -4 }, { 48926, 10, -4 }, { 109177, 10, -4 }, { 102274, 10, -4 }, { 15, 10, -1 }, { 1362, 10, -2 }, { 39646, 10, -4 }, { 111554, 10, -4 }, { 38469, 10, -4 }, { 362, 10, -2 }, { 27731, 10, -4 }, { 112731, 10, -4 }, { 115, 10, -1 }, { 123469, 10, -4 }, { 6554, 10, -4 }, { 144646, 10, -4 }, { 31429, 10, -4 }, { 119771, 10, -4 }, { 14771, 10, -4 }, { 136429, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1512, 10, -2 }, { 1512, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 27, 28, 31, 32, 33, 34 }, aid2 { 17, 19, 18, 20, 21, 27, 22, 28, 23, 24, 25, 31, 26, 32, 25, 26, 33, 34, 35, 36, 35, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 532, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07B80000600000000000000000000000000000000003C78 81000000000000B1FE00001C00100000000C08C11E0432C0F34C1000A003246244008280202102 2008D8203864980820E2C0D1D1842408609000C8C8071080800E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methy l-quinolin-1-ium-4-amine;dichloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[10-(4-amino-2-methyl-1-quinolin-1-iumyl)decyl]-2-methyl -4-quinolin-1-iumamine;dichloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methyl quinolin-1-ium-4-amine;dichloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methyl quinolin-1-ium-4-amine;dichloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[10-(4-azanyl-2-methyl-quinolin-1-ium-1-yl)decyl]-2-meth yl-quinolin-1-ium-4-amine;dichloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-meth yl-quinolin-1-ium-4-yl]amine;dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25) 33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12 ,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LTNZEXKYNRNOGT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "526.2630027" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H40Cl2N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "527.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC =C43)N)C.[Cl-].[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC =C43)N)C.[Cl-].[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 598, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "526.2630027" } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }