PC-Compounds ::= { { id { id cid 10225553 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 17, 22, 21, 23, 24, 10, 11, 13, 19, 24, 54, 27, 32, 8, 9, 12, 34, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 14, 43, 44, 15, 45, 46, 16, 18, 17, 47, 48, 19, 49, 50, 51, 20, 52, 21, 21, 53, 25, 26, 24, 55, 56, 27, 28, 29, 57, 30, 31, 58, 30, 59, 60, 32, 61, 33, 62, 63, 64 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 6384, 10, -3 }, { 159382, 10, -4 }, { 177084, 10, -4 }, { 98482, 10, -4 }, { 159382, 10, -4 }, { 2876, 10, -3 }, { 115802, 10, -4 }, { 107142, 10, -4 }, { 115802, 10, -4 }, { 98482, 10, -4 }, { 107142, 10, -4 }, { 124462, 10, -4 }, { 89821, 10, -4 }, { 133123, 10, -4 }, { 81161, 10, -4 }, { 141783, 10, -4 }, { 72501, 10, -4 }, { 133123, 10, -4 }, { 150443, 10, -4 }, { 141783, 10, -4 }, { 150443, 10, -4 }, { 5518, 10, -3 }, { 168443, 10, -4 }, { 168443, 10, -4 }, { 4652, 10, -3 }, { 5518, 10, -3 }, { 3786, 10, -3 }, { 46681, 10, -4 }, { 4652, 10, -3 }, { 3786, 10, -3 }, { 377, 10, -2 }, { 2868, 10, -3 }, { 2, 10, 0 }, { 121171, 10, -4 }, { 103157, 10, -4 }, { 111127, 10, -4 }, { 121908, 10, -4 }, { 117923, 10, -4 }, { 92376, 10, -4 }, { 96361, 10, -4 }, { 111127, 10, -4 }, { 103157, 10, -4 }, { 120477, 10, -4 }, { 128448, 10, -4 }, { 93807, 10, -4 }, { 85836, 10, -4 }, { 77176, 10, -4 }, { 85146, 10, -4 }, { 141783, 10, -4 }, { 76486, 10, -4 }, { 68516, 10, -4 }, { 127753, 10, -4 }, { 141783, 10, -4 }, { 159311, 10, -4 }, { 174552, 10, -4 }, { 170534, 10, -4 }, { 6055, 10, -3 }, { 52086, 10, -4 }, { 4652, 10, -3 }, { 3249, 10, -3 }, { 37724, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 } }, y { { 773, 10, -4 }, { 612, 10, -3 }, { -14468, 10, -4 }, { 773, 10, -4 }, { -14574, 10, -4 }, { 705, 10, -4 }, { -9227, 10, -4 }, { -14227, 10, -4 }, { 773, 10, -4 }, { -9227, 10, -4 }, { 5773, 10, -4 }, { -14227, 10, -4 }, { 5773, 10, -4 }, { -9227, 10, -4 }, { 773, 10, -4 }, { -14227, 10, -4 }, { 5773, 10, -4 }, { 773, 10, -4 }, { -9227, 10, -4 }, { 5773, 10, -4 }, { 773, 10, -4 }, { 5773, 10, -4 }, { 981, 10, -4 }, { -9435, 10, -4 }, { 773, 10, -4 }, { 15773, 10, -4 }, { 5773, 10, -4 }, { -9642, 10, -4 }, { 20773, 10, -4 }, { 15773, 10, -4 }, { -1492, 10, -3 }, { -9711, 10, -4 }, { -14678, 10, -4 }, { -6127, 10, -4 }, { -18976, 10, -4 }, { -18976, 10, -4 }, { -304, 10, -4 }, { 6599, 10, -4 }, { -815, 10, -3 }, { -15053, 10, -4 }, { 10523, 10, -4 }, { 10523, 10, -4 }, { -18976, 10, -4 }, { -18976, 10, -4 }, { 10523, 10, -4 }, { 10523, 10, -4 }, { -3976, 10, -4 }, { -3976, 10, -4 }, { -20427, 10, -4 }, { 10523, 10, -4 }, { 10523, 10, -4 }, { 3873, 10, -4 }, { 11973, 10, -4 }, { -20773, 10, -4 }, { -8, 10, -3 }, { 6818, 10, -4 }, { 18873, 10, -4 }, { -1268, 10, -3 }, { 26973, 10, -4 }, { 18873, 10, -4 }, { -2112, 10, -3 }, { -9297, 10, -4 }, { -17757, 10, -4 }, { -20059, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 14, 16, 18, 19, 20, 22, 22, 25, 25, 26, 27, 28, 29, 31 }, aid2 { 27, 32, 16, 18, 19, 20, 21, 21, 25, 26, 27, 28, 29, 30, 31, 30, 32 } } } } } }, 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 { 638, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371E07B30000000000000000000000000000000000000003C78 B1020000000000B1F400001E00100000000D0CE19E0632C6F3C81400A803257254028288202122 200898207F6C980E26E2C4B19F873828E6D419D8E80790D0E30E20000042000A10004000008400 142000000000000000'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 "6-[[1-[3-[(2-methyl-5-quinolyl)oxy]propyl]-4-piperidyl]met hyl]-4H-1,4-benzoxazin-3-one" }, { 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 "6-[[1-[3-[(2-methyl-5-quinolinyl)oxy]propyl]-4-piperidinyl ]methyl]-4H-1,4-benzoxazin-3-one" }, { 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 "6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]m ethyl]-4H-1,4-benzoxazin-3-one" }, { 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 "6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]m ethyl]-4H-1,4-benzoxazin-3-one" }, { 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 "6-[[1-[3-(2-methylquinolin-5-yl)oxypropyl]piperidin-4-yl]m ethyl]-4H-1,4-benzoxazin-3-one" }, { 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 "6-[[1-[3-[(2-methyl-5-quinolyl)oxy]propyl]-4-piperidyl]met hyl]-4H-1,4-benzoxazin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H31N3O3/c1-19-6-8-22-23(28-19)4-2-5-25(22)32-1 5-3-12-30-13-10-20(11-14-30)16-21-7-9-26-24(17-21)29-27(31)18-33-26/h2,4-9,17, 20H,3,10-16,18H2,1H3,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YFAPUSXUACZEQJ-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 { 46, 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 "445.23654186" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H31N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(C=C1)C(=CC=C2)OCCCN3CCC(CC3)CC4=CC5=C(C=C4)OCC(= O)N5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(C=C1)C(=CC=C2)OCCCN3CCC(CC3)CC4=CC5=C(C=C4)OCC(= O)N5" }, { 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 { 637, 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 "445.23654186" } }, 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 3 } } }