PC-Compounds ::= { { id { id cid 56588145 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 26, 26, 27, 28, 28 }, aid2 { 19, 28, 20, 28, 23, 12, 13, 34, 11, 23, 35, 16, 25, 25, 45, 46, 9, 10, 13, 11, 29, 30, 12, 17, 31, 32, 21, 33, 16, 18, 22, 18, 23, 25, 24, 26, 36, 37, 20, 22, 24, 27, 39, 38, 40, 27, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 112531, 10, -4 }, { 112531, 10, -4 }, { 50427, 10, -4 }, { 26166, 10, -4 }, { 59145, 10, -4 }, { 76808, 10, -4 }, { 59107, 10, -4 }, { 41902, 10, -4 }, { 50543, 10, -4 }, { 4091, 10, -3 }, { 50504, 10, -4 }, { 31133, 10, -4 }, { 32809, 10, -4 }, { 85748, 10, -4 }, { 67748, 10, -4 }, { 85748, 10, -4 }, { 47617, 10, -4 }, { 76808, 10, -4 }, { 103068, 10, -4 }, { 103068, 10, -4 }, { 28063, 10, -4 }, { 94408, 10, -4 }, { 59107, 10, -4 }, { 94408, 10, -4 }, { 67748, 10, -4 }, { 44547, 10, -4 }, { 3477, 10, -3 }, { 118367, 10, -4 }, { 56645, 10, -4 }, { 52686, 10, -4 }, { 44403, 10, -4 }, { 48362, 10, -4 }, { 31507, 10, -4 }, { 2, 10, 0 }, { 64527, 10, -4 }, { 53678, 10, -4 }, { 7688, 10, -3 }, { 94408, 10, -4 }, { 22001, 10, -4 }, { 94408, 10, -4 }, { 48705, 10, -4 }, { 32866, 10, -4 }, { 122975, 10, -4 }, { 122975, 10, -4 }, { 59131, 10, -4 }, { 53726, 10, -4 } }, y { { -18349, 10, -4 }, { -34443, 10, -4 }, { -21121, 10, -4 }, { 17292, 10, -4 }, { -6155, 10, -4 }, { -36743, 10, -4 }, { -36638, 10, -4 }, { 13912, 10, -4 }, { 8879, 10, -4 }, { 23803, 10, -4 }, { -1121, 10, -4 }, { 25903, 10, -4 }, { 9896, 10, -4 }, { -21396, 10, -4 }, { -21188, 10, -4 }, { -31396, 10, -4 }, { 3122, 10, -3 }, { -16049, 10, -4 }, { -21396, 10, -4 }, { -31396, 10, -4 }, { 3542, 10, -3 }, { -16396, 10, -4 }, { -16154, 10, -4 }, { -36396, 10, -4 }, { -31604, 10, -4 }, { 40738, 10, -4 }, { 42837, 10, -4 }, { -26396, 10, -4 }, { 7779, 10, -4 }, { 14697, 10, -4 }, { -21, 10, -4 }, { -6939, 10, -4 }, { 3834, 10, -4 }, { 16646, 10, -4 }, { -3075, 10, -4 }, { 29918, 10, -4 }, { -985, 10, -3 }, { -10196, 10, -4 }, { 36722, 10, -4 }, { -42596, 10, -4 }, { 45336, 10, -4 }, { 48738, 10, -4 }, { -30543, 10, -4 }, { -22249, 10, -4 }, { -42837, 10, -4 }, { -33558, 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 }, aid1 { 4, 4, 6, 6, 8, 8, 10, 10, 12, 14, 14, 14, 15, 15, 16, 17, 19, 19, 20, 21, 26 }, aid2 { 12, 13, 16, 25, 10, 13, 12, 17, 21, 16, 18, 22, 18, 25, 24, 26, 20, 22, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.01.05" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 576, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001624000003C60 80000000000058B1FE00001E00100000000C0CC19E073DFEF2C99400A803377774008288293522 2008D9A13EECD89D26FAC4F59BA431AA66D61BCEE9E7B8D9F39EA0400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin oline-7-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin oline-7-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]diox olo[4,5-g]quinoline-7-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin oline-7-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-azanyl-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]qui noline-7-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-amino-N-[2-(1H-indol-3-yl)ethyl]-[1,3]dioxolo[4,5-g]quin oline-7-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18N4O3/c22-20-15(7-13-8-18-19(28-11-27-18)9-1 7(13)25-20)21(26)23-6-5-12-10-24-16-4-2-1-3-14(12)16/h1-4,7-10,24H,5-6,11H2,(H 2,22,25)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WNBZIJXYKUPXDE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)NCCC4=CNC5=CC=CC=C54" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)NCCC4=CNC5=CC=CC=C54" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.13789045" } }, count { heavy-atom 28, 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 } } }