PC-Compounds ::= { { id { id cid 58170291 }, 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 }, element { f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 11, 16, 18, 34, 21, 35, 13, 22, 10, 30, 10, 11, 15, 9, 14, 36, 37, 17, 22, 19, 25, 13, 23, 24, 20, 28, 29, 18, 38, 26, 27, 20, 39, 21, 21, 40, 41, 42, 26, 43, 27, 44, 30, 45, 46, 31, 47, 32, 48, 49, 33, 50, 33, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 54573, 10, -4 }, { 54804, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 9793, 10, -3 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 115018, 10, -4 }, { 106416, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 8061, 10, -3 }, { 89212, 10, -4 }, { 114902, 10, -4 }, { 3732, 10, -3 }, { 63406, 10, -4 }, { 97698, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89096, 10, -4 }, { 2866, 10, -3 }, { 106531, 10, -4 }, { 71893, 10, -4 }, { 80726, 10, -4 }, { 63981, 10, -4 }, { 63291, 10, -4 }, { 72124, 10, -4 }, { 123504, 10, -4 }, { 106184, 10, -4 }, { 63981, 10, -4 }, { 123388, 10, -4 }, { 106069, 10, -4 }, { 114671, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 117205, 10, -4 }, { 121111, 10, -4 }, { 3732, 10, -3 }, { 97626, 10, -4 }, { 3732, 10, -3 }, { 83692, 10, -4 }, { 111936, 10, -4 }, { 71821, 10, -4 }, { 86131, 10, -4 }, { 69338, 10, -4 }, { 72196, 10, -4 }, { 128909, 10, -4 }, { 100851, 10, -4 }, { 69338, 10, -4 }, { 128721, 10, -4 }, { 100664, 10, -4 }, { 114599, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 7323, 10, -4 }, { -12675, 10, -4 }, { -23021, 10, -4 }, { -43021, 10, -4 }, { 2824, 10, -4 }, { -43368, 10, -4 }, { -28021, 10, -4 }, { 23023, 10, -4 }, { 17924, 10, -4 }, { -38021, 10, -4 }, { -22675, 10, -4 }, { 2624, 10, -4 }, { 7724, 10, -4 }, { 33023, 10, -4 }, { -23021, 10, -4 }, { -7576, 10, -4 }, { 22823, 10, -4 }, { -28021, 10, -4 }, { -43021, 10, -4 }, { 17723, 10, -4 }, { -38021, 10, -4 }, { 7924, 10, -4 }, { 7524, 10, -4 }, { -7375, 10, -4 }, { -27813, 10, -4 }, { 2424, 10, -4 }, { -12475, 10, -4 }, { 38122, 10, -4 }, { 37922, 10, -4 }, { -38229, 10, -4 }, { 48122, 10, -4 }, { 47922, 10, -4 }, { 53021, 10, -4 }, { -13021, 10, -4 }, { -53021, 10, -4 }, { 17222, 10, -4 }, { 2417, 10, -3 }, { -16821, 10, -4 }, { 29023, 10, -4 }, { -49221, 10, -4 }, { 20761, 10, -4 }, { 4886, 10, -4 }, { 13723, 10, -4 }, { -10413, 10, -4 }, { -24692, 10, -4 }, { -18675, 10, -4 }, { 35085, 10, -4 }, { 3476, 10, -3 }, { -4135, 10, -3 }, { 51284, 10, -4 }, { 50959, 10, -4 }, { 59221, 10, -4 }, { -13021, 10, -4 }, { -6821, 10, -4 }, { -13021, 10, -4 }, { -53021, 10, -4 }, { -59221, 10, -4 }, { -53021, 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 }, aid1 { 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 23, 24, 25, 28, 29, 31, 32 }, aid2 { 13, 22, 10, 30, 10, 11, 15, 17, 22, 19, 25, 23, 24, 20, 28, 29, 18, 26, 27, 20, 21, 21, 26, 27, 30, 31, 32, 33, 33 } } } } } }, 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 { 647, 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 0 }, { 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 7 }, { 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 '00000371E07B31000000000000000000000000000000000000003C78 C1020000000000B1FC00001F00000000000C0CC19E0E3EC6F2081400A003346744008288203122 2008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0FF0E20400102000240004080020400 048000000000000000'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 "4-[4-(5-benzyl-2-pyridyl)-2-fluoro-phenoxy]-6,7-dimethoxy- quinoline" }, { 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 "4-[2-fluoro-4-[5-(phenylmethyl)-2-pyridinyl]phenoxy]-6,7-d imethoxyquinoline" }, { 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 "4-[4-(5-benzylpyridin-2-yl)-2-fluorophenoxy]-6,7-dimethoxy quinoline" }, { 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 "4-[4-(5-benzylpyridin-2-yl)-2-fluorophenoxy]-6,7-dimethoxy quinoline" }, { 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 "4-[2-fluoranyl-4-[5-(phenylmethyl)pyridin-2-yl]phenoxy]-6, 7-dimethoxy-quinoline" }, { 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 "4-[4-(5-benzyl-2-pyridyl)-2-fluoro-phenoxy]-6,7-dimethoxy- quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H23FN2O3/c1-33-28-16-22-25(17-29(28)34-2)31-13 -12-26(22)35-27-11-9-21(15-23(27)30)24-10-8-20(18-32-24)14-19-6-4-3-5-7-19/h3- 13,15-18H,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YEAVPIMKPFAHOI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 63, 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 "466.16927076" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H23FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=NC=C(C=C4)CC5=C C=CC=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=NC=C(C=C4)CC5=C C=CC=C5)F" }, { 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 { 535, 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 "466.16927076" } }, count { heavy-atom 35, 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 } } }