PC-Compounds ::= { { id { id cid 443101 }, 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 }, element { cl, n, n, 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, 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 } } }, bonds { aid1 { 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34 }, aid2 { 8, 9, 15, 18, 46, 47, 19, 48, 49, 24, 25, 31, 56, 57, 32, 58, 59, 10, 13, 11, 14, 12, 16, 12, 17, 35, 18, 36, 19, 37, 38, 39, 40, 20, 41, 21, 42, 20, 21, 43, 44, 24, 26, 27, 25, 26, 28, 29, 30, 45, 33, 50, 34, 51, 31, 52, 32, 53, 33, 34, 54, 55 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 0, 10, 0 }, { 66245, 10, -4 }, { 101546, 10, -4 }, { 30944, 10, -4 }, { 66245, 10, -4 }, { 30944, 10, -4 }, { 101546, 10, -4 }, { 74905, 10, -4 }, { 57585, 10, -4 }, { 74905, 10, -4 }, { 57585, 10, -4 }, { 66245, 10, -4 }, { 83845, 10, -4 }, { 48645, 10, -4 }, { 66245, 10, -4 }, { 83845, 10, -4 }, { 48645, 10, -4 }, { 92906, 10, -4 }, { 39585, 10, -4 }, { 92906, 10, -4 }, { 39585, 10, -4 }, { 57585, 10, -4 }, { 74905, 10, -4 }, { 57585, 10, -4 }, { 74905, 10, -4 }, { 66245, 10, -4 }, { 48645, 10, -4 }, { 83845, 10, -4 }, { 48645, 10, -4 }, { 83845, 10, -4 }, { 39585, 10, -4 }, { 92906, 10, -4 }, { 39585, 10, -4 }, { 92906, 10, -4 }, { 66245, 10, -4 }, { 83773, 10, -4 }, { 48717, 10, -4 }, { 72445, 10, -4 }, { 66245, 10, -4 }, { 60045, 10, -4 }, { 83773, 10, -4 }, { 48717, 10, -4 }, { 98263, 10, -4 }, { 34227, 10, -4 }, { 66245, 10, -4 }, { 106928, 10, -4 }, { 101522, 10, -4 }, { 25563, 10, -4 }, { 30968, 10, -4 }, { 48717, 10, -4 }, { 83773, 10, -4 }, { 48717, 10, -4 }, { 83773, 10, -4 }, { 34227, 10, -4 }, { 98263, 10, -4 }, { 25563, 10, -4 }, { 30968, 10, -4 }, { 106928, 10, -4 }, { 101522, 10, -4 } }, y { { 45588, 10, -4 }, { 26546, 10, -4 }, { 26788, 10, -4 }, { 26788, 10, -4 }, { 89742, 10, -4 }, { 89984, 10, -4 }, { 89984, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { 6546, 10, -4 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 36546, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 21754, 10, -4 }, { 21754, 10, -4 }, { 11338, 10, -4 }, { 11338, 10, -4 }, { 74742, 10, -4 }, { 74742, 10, -4 }, { 84742, 10, -4 }, { 84742, 10, -4 }, { 69742, 10, -4 }, { 69396, 10, -4 }, { 69396, 10, -4 }, { 90089, 10, -4 }, { 90089, 10, -4 }, { 84951, 10, -4 }, { 84951, 10, -4 }, { 74534, 10, -4 }, { 74534, 10, -4 }, { 346, 10, -4 }, { 33092, 10, -4 }, { 33092, 10, -4 }, { 36546, 10, -4 }, { 42746, 10, -4 }, { 36546, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 8217, 10, -4 }, { 8217, 10, -4 }, { 63543, 10, -4 }, { 23708, 10, -4 }, { 32988, 10, -4 }, { 23708, 10, -4 }, { 32988, 10, -4 }, { 63196, 10, -4 }, { 63196, 10, -4 }, { 96289, 10, -4 }, { 96289, 10, -4 }, { 71414, 10, -4 }, { 71414, 10, -4 }, { 86905, 10, -4 }, { 96184, 10, -4 }, { 86905, 10, -4 }, { 96184, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 16, 17, 18, 19, 22, 22, 22, 23, 23, 23, 24, 25, 27, 28, 29, 30, 31, 32 }, aid2 { 8, 9, 24, 25, 10, 13, 11, 14, 12, 16, 12, 17, 18, 19, 20, 21, 20, 21, 24, 26, 27, 25, 26, 28, 29, 30, 33, 34, 31, 32, 33, 34 } } } } } }, 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 { 486, 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 6 }, { 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 4 }, { 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 0 }, { 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 '00000371E07B80000400000000000000000000000000000000003C78 C1820000000000B1FE00001C00100000000C08811E0432C0F34C1000A003246244008280202102 2008D8203864980820E2C0D1D1842408609000C8C8071080C00E08000000040200001000000008 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 "acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;c hloride" }, { 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 "acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;c hloride" }, { 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 "acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;c hloride" }, { 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 "acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;c hloride" }, { 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 "acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;c hloride" }, { 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 "(6-aminoacridin-3-yl)amine;(6-amino-10-methyl-acridin-10-i um-3-yl)amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6 -10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H, 1H3,(H3,15,16);1-7H,14-15H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PEJLNXHANOHNSU-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 "468.1829225" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H25ClN6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "469.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=C C(=C3)N)C=C21)N.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=C C(=C3)N)C=C21)N.[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 { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.1829225" } }, count { heavy-atom 34, 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 } } }