PC-Compounds ::= { { id { id cid 66836277 }, 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 }, element { f, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 10, 17, 12, 23, 14, 24, 9, 16, 20, 45, 46, 25, 51, 52, 9, 10, 11, 13, 15, 12, 31, 14, 14, 32, 16, 33, 34, 18, 19, 21, 35, 22, 36, 21, 22, 37, 38, 39, 40, 41, 42, 43, 44, 26, 27, 28, 47, 29, 48, 30, 49, 30, 50 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 40408, 10, -4 }, { 41005, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 4112, 10, -3 }, { 75412, 10, -4 }, { 40408, 10, -4 }, { 32181, 10, -4 }, { 32181, 10, -4 }, { 4112, 10, -3 }, { 23521, 10, -4 }, { 1486, 10, -3 }, { 23521, 10, -4 }, { 1486, 10, -3 }, { 50181, 10, -4 }, { 50181, 10, -4 }, { 49606, 10, -4 }, { 58324, 10, -4 }, { 49491, 10, -4 }, { 6681, 10, -3 }, { 66926, 10, -4 }, { 58093, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 40408, 10, -4 }, { 49069, 10, -4 }, { 31748, 10, -4 }, { 49069, 10, -4 }, { 31748, 10, -4 }, { 40408, 10, -4 }, { 23521, 10, -4 }, { 23521, 10, -4 }, { 55538, 10, -4 }, { 55538, 10, -4 }, { 58396, 10, -4 }, { 44086, 10, -4 }, { 72331, 10, -4 }, { 58021, 10, -4 }, { 124, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 7534, 10, -3 }, { 80817, 10, -4 }, { 54438, 10, -4 }, { 26379, 10, -4 }, { 54438, 10, -4 }, { 26379, 10, -4 }, { 45778, 10, -4 }, { 35039, 10, -4 } }, y { { 0, 10, 0 }, { 109776, 10, -4 }, { 9943, 10, -3 }, { 7943, 10, -3 }, { 79084, 10, -4 }, { 130175, 10, -4 }, { 4, 10, 0 }, { 9443, 10, -3 }, { 8443, 10, -3 }, { 99777, 10, -4 }, { 9943, 10, -3 }, { 9443, 10, -3 }, { 7943, 10, -3 }, { 8443, 10, -3 }, { 94638, 10, -4 }, { 84222, 10, -4 }, { 114876, 10, -4 }, { 109976, 10, -4 }, { 124875, 10, -4 }, { 125075, 10, -4 }, { 115076, 10, -4 }, { 129975, 10, -4 }, { 10943, 10, -3 }, { 6943, 10, -3 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 10563, 10, -3 }, { 7323, 10, -3 }, { 97759, 10, -4 }, { 81101, 10, -4 }, { 103777, 10, -4 }, { 127913, 10, -4 }, { 112038, 10, -4 }, { 136175, 10, -4 }, { 10943, 10, -3 }, { 11563, 10, -3 }, { 10943, 10, -3 }, { 6943, 10, -3 }, { 6323, 10, -3 }, { 6943, 10, -3 }, { 136375, 10, -4 }, { 127138, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 431, 10, -2 }, { 431, 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, aromatic }, aid1 { 5, 5, 8, 8, 8, 9, 10, 11, 12, 13, 15, 17, 17, 18, 19, 20, 20, 25, 25, 26, 27, 28, 29 }, aid2 { 9, 16, 9, 10, 11, 13, 15, 12, 14, 14, 16, 18, 19, 21, 22, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 414, 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 2 }, { 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 4 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 C1000000000000B1F400001F00100000000C0CC19E0E3EC6F2481400A003346744008288203122 2008D8203EEC980D26E2C4B19B86382AE6D019CAE807F0F0BF0E20400102000240004080020400 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 "4-[(6,7-dimethoxy-4-quinolyl)oxy]aniline;4-fluoroaniline" }, { 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 "4-[(6,7-dimethoxy-4-quinolinyl)oxy]aniline;4-fluoroaniline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoroaniline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoroaniline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoranylaniline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]amine;(4-fluoroph enyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H16N2O3.C6H6FN/c1-20-16-9-13-14(10-17(16)21-2) 19-8-7-15(13)22-12-5-3-11(18)4-6-12;7-5-1-3-6(8)4-2-5/h3-10H,18H2,1-2H3;1-4H,8 H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NGRZMRGYECEMTH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.16451973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H22FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)N.C1=CC(=CC=C1N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)N.C1=CC(=CC=C1N)F" }, { 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 { 926, 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 "407.16451973" } }, count { heavy-atom 30, 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 2, tautomers -1 } } }