PC-Compounds ::= { { id { id cid 3035529 }, 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 }, element { 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, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 5, value 1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 7, 8, 9, 11, 12, 15, 16, 25, 63, 64, 5, 27, 6, 10, 34, 35, 13, 36, 37, 14, 38, 39, 12, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 18, 20, 17, 21, 19, 22, 19, 23, 24, 28, 29, 25, 53, 26, 54, 27, 55, 30, 56, 26, 57, 30, 31, 58, 32, 59, 60, 33, 61, 33, 62, 65 }, order { single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 115961, 10, -4 }, { 8132, 10, -3 }, { 9918, 10, -3 }, { 37359, 10, -4 }, { 2868, 10, -3 }, { 2, 10, 0 }, { 107301, 10, -4 }, { 124622, 10, -4 }, { 120961, 10, -4 }, { 98641, 10, -4 }, { 110961, 10, -4 }, { 89981, 10, -4 }, { 133282, 10, -4 }, { 115961, 10, -4 }, { 7266, 10, -3 }, { 8132, 10, -3 }, { 7266, 10, -3 }, { 64, 10, -1 }, { 64, 10, -1 }, { 7266, 10, -3 }, { 9042, 10, -3 }, { 725, 10, -2 }, { 5506, 10, -3 }, { 5506, 10, -3 }, { 90501, 10, -4 }, { 8148, 10, -3 }, { 46, 10, -1 }, { 8132, 10, -3 }, { 64, 10, -1 }, { 46, 10, -1 }, { 8132, 10, -3 }, { 64, 10, -1 }, { 7266, 10, -3 }, { 103316, 10, -4 }, { 111286, 10, -4 }, { 128607, 10, -4 }, { 120636, 10, -4 }, { 125711, 10, -4 }, { 125711, 10, -4 }, { 102626, 10, -4 }, { 94656, 10, -4 }, { 116331, 10, -4 }, { 107861, 10, -4 }, { 105592, 10, -4 }, { 85995, 10, -4 }, { 93966, 10, -4 }, { 130182, 10, -4 }, { 138651, 10, -4 }, { 136382, 10, -4 }, { 110592, 10, -4 }, { 112861, 10, -4 }, { 121331, 10, -4 }, { 95754, 10, -4 }, { 67095, 10, -4 }, { 55132, 10, -4 }, { 55132, 10, -4 }, { 81456, 10, -4 }, { 8669, 10, -3 }, { 58631, 10, -4 }, { 40642, 10, -4 }, { 8669, 10, -3 }, { 58631, 10, -4 }, { 99204, 10, -4 }, { 104538, 10, -4 }, { 7266, 10, -3 } }, y { { -825, 10, -4 }, { -825, 10, -4 }, { 29625, 10, -4 }, { -6067, 10, -4 }, { -11, 10, -2 }, { 3866, 10, -4 }, { -5826, 10, -4 }, { 4174, 10, -4 }, { -9486, 10, -4 }, { -825, 10, -4 }, { 7835, 10, -4 }, { -5826, 10, -4 }, { -825, 10, -4 }, { -18146, 10, -4 }, { -5826, 10, -4 }, { 9174, 10, -4 }, { 14175, 10, -4 }, { -825, 10, -4 }, { 9174, 10, -4 }, { -15825, 10, -4 }, { 14243, 10, -4 }, { 2459, 10, -3 }, { -6172, 10, -4 }, { 14521, 10, -4 }, { 24659, 10, -4 }, { 29867, 10, -4 }, { -1034, 10, -4 }, { -20826, 10, -4 }, { -20826, 10, -4 }, { 9383, 10, -4 }, { -30826, 10, -4 }, { -30826, 10, -4 }, { -35826, 10, -4 }, { -10575, 10, -4 }, { -10575, 10, -4 }, { 8924, 10, -4 }, { 8924, 10, -4 }, { -13471, 10, -4 }, { -55, 10, -2 }, { 3924, 10, -4 }, { 3924, 10, -4 }, { 10935, 10, -4 }, { 13204, 10, -4 }, { 4735, 10, -4 }, { -10575, 10, -4 }, { -10575, 10, -4 }, { -6195, 10, -4 }, { -3925, 10, -4 }, { 4544, 10, -4 }, { -15046, 10, -4 }, { -23515, 10, -4 }, { -21246, 10, -4 }, { 11081, 10, -4 }, { 27627, 10, -4 }, { -12372, 10, -4 }, { 20721, 10, -4 }, { 36067, 10, -4 }, { -17726, 10, -4 }, { -17726, 10, -4 }, { 12503, 10, -4 }, { -33926, 10, -4 }, { -33926, 10, -4 }, { 35826, 10, -4 }, { 26505, 10, -4 }, { -42025, 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 }, aid1 { 2, 2, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 25, 27, 28, 29, 31, 32 }, aid2 { 15, 16, 18, 17, 21, 19, 22, 19, 23, 24, 28, 29, 25, 26, 27, 30, 26, 30, 31, 32, 33, 33 } } } } } }, charge 2, 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 { 666, 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 3 }, { 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 1 }, { 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 8 }, { 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 '00000371F07B80000000000000000000000000000000000000003C60 C1000000000000B1FC00001C00180000000C08C11E0432C0F34C1000A203246244008280202102 2008D8203864980820E2C0D1D1842408609000C8C8071080C00E88000040041200001000008008 240000000000000000'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 "3-(3-amino-8-azido-6-phenyl-phenanthridin-5-ium-5-yl)propy l-diethyl-methyl-ammonium" }, { 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 "3-(3-amino-8-azido-6-phenyl-5-phenanthridin-5-iumyl)propyl -diethyl-methylammonium" }, { 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 "3-(3-amino-8-azido-6-phenylphenanthridin-5-ium-5-yl)propyl -diethyl-methylazanium" }, { 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 "3-(3-amino-8-azido-6-phenylphenanthridin-5-ium-5-yl)propyl -diethyl-methylazanium" }, { 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 "3-(3-azanyl-8-azido-6-phenyl-phenanthridin-5-ium-5-yl)prop yl-diethyl-methyl-azanium" }, { 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 "3-(3-amino-8-azido-6-phenyl-phenanthridin-5-ium-5-yl)propy l-diethyl-methyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H31N6/c1-4-33(3,5-2)17-9-16-32-26-18-21(28)12- 14-24(26)23-15-13-22(30-31-29)19-25(23)27(32)20-10-7-6-8-11-20/h6-8,10-15,18-1 9,28H,4-5,9,16-17H2,1-3H3/q+1/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DXHWIAMGTKXUEA-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.26884505" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H32N6+2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C 4)N=[N+]=[N-])N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C 4)N=[N+]=[N-])N" }, { 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 { 443, 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 "440.26884505" } }, count { heavy-atom 33, 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 1, tautomers -1 } } }