PC-Compounds ::= { { id { id cid 70112691 }, 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 }, 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, h, h, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 12, 13, 14, 17, 26, 8, 9, 10, 16, 22, 22, 25, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 38, 39, 17, 18, 16, 19, 20, 18, 19, 40, 41, 21, 42, 22, 23, 24, 43, 25, 27, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 10773, 10, -3 }, { 99243, 10, -4 }, { 99243, 10, -4 }, { 107807, 10, -4 }, { 63942, 10, -4 }, { 46342, 10, -4 }, { 2, 10, 0 }, { 99128, 10, -4 }, { 116448, 10, -4 }, { 107846, 10, -4 }, { 99089, 10, -4 }, { 11641, 10, -3 }, { 99205, 10, -4 }, { 90602, 10, -4 }, { 72602, 10, -4 }, { 72602, 10, -4 }, { 90602, 10, -4 }, { 81542, 10, -4 }, { 81542, 10, -4 }, { 63942, 10, -4 }, { 55282, 10, -4 }, { 55282, 10, -4 }, { 46342, 10, -4 }, { 37282, 10, -4 }, { 37282, 10, -4 }, { 99205, 10, -4 }, { 28641, 10, -4 }, { 93018, 10, -4 }, { 9703, 10, -3 }, { 118591, 10, -4 }, { 12255, 10, -3 }, { 109989, 10, -4 }, { 113947, 10, -4 }, { 96946, 10, -4 }, { 92988, 10, -4 }, { 12252, 10, -3 }, { 118508, 10, -4 }, { 97062, 10, -4 }, { 93103, 10, -4 }, { 8147, 10, -3 }, { 8147, 10, -3 }, { 63942, 10, -4 }, { 46414, 10, -4 }, { 31924, 10, -4 }, { 93005, 10, -4 }, { 99181, 10, -4 }, { 105405, 10, -4 } }, y { { 37758, 10, -4 }, { -7275, 10, -4 }, { -27758, 10, -4 }, { 17758, 10, -4 }, { -7517, 10, -4 }, { -717, 10, -3 }, { -32791, 10, -4 }, { 22725, 10, -4 }, { 22792, 10, -4 }, { 7758, 10, -4 }, { 32725, 10, -4 }, { 32791, 10, -4 }, { 2725, 10, -4 }, { -12308, 10, -4 }, { -22517, 10, -4 }, { -12517, 10, -4 }, { -22725, 10, -4 }, { -717, 10, -3 }, { -27863, 10, -4 }, { -27517, 10, -4 }, { -22517, 10, -4 }, { -12517, 10, -4 }, { -27863, 10, -4 }, { -22725, 10, -4 }, { -12308, 10, -4 }, { -37758, 10, -4 }, { -27758, 10, -4 }, { 23778, 10, -4 }, { 1689, 10, -3 }, { 16974, 10, -4 }, { 23892, 10, -4 }, { 194, 10, -3 }, { 8858, 10, -4 }, { 38542, 10, -4 }, { 31625, 10, -4 }, { 31738, 10, -4 }, { 38626, 10, -4 }, { 8543, 10, -4 }, { 1625, 10, -4 }, { -97, 10, -3 }, { -34063, 10, -4 }, { -33717, 10, -4 }, { -34063, 10, -4 }, { -9188, 10, -4 }, { -37734, 10, -4 }, { -43958, 10, -4 }, { -37782, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 14, 14, 15, 15, 15, 16, 17, 20, 21, 21, 23, 24 }, aid2 { 16, 22, 22, 25, 17, 18, 16, 19, 20, 18, 19, 21, 22, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 533, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C58 B1000000000000B1FE00001E00000000000C0CE19F063FF6FF081400B00736676400A288293122 A001D8203EEC988FAEE2C4B99B87382AEEC01BDAE82FB0D0F30E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-8-(2-morpholinoethoxy)benzo[b][1,8]naphthyridine -3-carbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-8-[2-(4-morpholinyl)ethoxy]-3-benzo[b][1,8]napht hyridinecarbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[b][1,8]naphthyri dine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[b][1,8]naphthyri dine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[b][1,8]naphthyri dine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methoxy-8-(2-morpholinoethoxy)benzo[b][1,8]naphthyridine -3-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20N4O3/c1-25-18-10-15-9-16-8-14(12-21)13-22-2 0(16)23-17(15)11-19(18)27-7-4-24-2-5-26-6-3-24/h8-11,13H,2-7H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZRRLHKODOIJGHL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "364.15354051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H20N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C=C3C=C(C=NC3=N2)C#N)OCCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C=C3C=C(C=NC3=N2)C#N)OCCN4CCOCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 805, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.15354051" } }, count { heavy-atom 27, 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 } } }