PC-Compounds ::= { { id { id cid 52071994 }, 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, 65, 66 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 9, 20, 9, 21, 17, 24, 25, 32, 33, 13, 14, 17, 18, 19, 22, 23, 25, 11, 12, 15, 16, 17, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 43, 44, 19, 45, 46, 47, 48, 49, 50, 21, 51, 52, 53, 54, 23, 55, 56, 24, 26, 27, 57, 58, 59, 28, 29, 30, 60, 31, 61, 32, 62, 32, 63, 64, 65, 66 }, order { single, single, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 65, 66 }, conformers { { x { { 142762, 10, -4 }, { 142762, 10, -4 }, { 101885, 10, -4 }, { 61496, 10, -4 }, { 29136, 10, -4 }, { 116885, 10, -4 }, { 91885, 10, -4 }, { 71007, 10, -4 }, { 136885, 10, -4 }, { 101885, 10, -4 }, { 131885, 10, -4 }, { 131885, 10, -4 }, { 121885, 10, -4 }, { 121885, 10, -4 }, { 106885, 10, -4 }, { 91885, 10, -4 }, { 106885, 10, -4 }, { 101885, 10, -4 }, { 86885, 10, -4 }, { 152273, 10, -4 }, { 152273, 10, -4 }, { 86885, 10, -4 }, { 76885, 10, -4 }, { 71007, 10, -4 }, { 61496, 10, -4 }, { 74097, 10, -4 }, { 53406, 10, -4 }, { 44271, 10, -4 }, { 54451, 10, -4 }, { 3618, 10, -3 }, { 46361, 10, -4 }, { 37226, 10, -4 }, { 2, 10, 0 }, { 108085, 10, -4 }, { 137711, 10, -4 }, { 130808, 10, -4 }, { 130808, 10, -4 }, { 137711, 10, -4 }, { 122961, 10, -4 }, { 116058, 10, -4 }, { 116058, 10, -4 }, { 122961, 10, -4 }, { 111634, 10, -4 }, { 111634, 10, -4 }, { 86058, 10, -4 }, { 92961, 10, -4 }, { 107711, 10, -4 }, { 100808, 10, -4 }, { 82135, 10, -4 }, { 82135, 10, -4 }, { 153562, 10, -4 }, { 158439, 10, -4 }, { 158439, 10, -4 }, { 153562, 10, -4 }, { 92711, 10, -4 }, { 85808, 10, -4 }, { 682, 10, -2 }, { 76013, 10, -4 }, { 79993, 10, -4 }, { 43622, 10, -4 }, { 60115, 10, -4 }, { 30516, 10, -4 }, { 47009, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 }, { 22522, 10, -4 } }, y { { -35336, 10, -4 }, { -19156, 10, -4 }, { -35906, 10, -4 }, { 2395, 10, -4 }, { 35906, 10, -4 }, { -27246, 10, -4 }, { -1265, 10, -4 }, { 15485, 10, -4 }, { -27246, 10, -4 }, { -18586, 10, -4 }, { -18586, 10, -4 }, { -35906, 10, -4 }, { -18586, 10, -4 }, { -35906, 10, -4 }, { -9926, 10, -4 }, { -18586, 10, -4 }, { -27246, 10, -4 }, { -1265, 10, -4 }, { -9926, 10, -4 }, { -32246, 10, -4 }, { -22246, 10, -4 }, { 7395, 10, -4 }, { 7395, 10, -4 }, { -695, 10, -4 }, { 12395, 10, -4 }, { -10206, 10, -4 }, { 18273, 10, -4 }, { 14205, 10, -4 }, { 28218, 10, -4 }, { 20083, 10, -4 }, { 34096, 10, -4 }, { 30028, 10, -4 }, { 31839, 10, -4 }, { -18586, 10, -4 }, { -16465, 10, -4 }, { -1248, 10, -3 }, { -42012, 10, -4 }, { -38027, 10, -4 }, { -1248, 10, -3 }, { -16465, 10, -4 }, { -38027, 10, -4 }, { -42012, 10, -4 }, { -13911, 10, -4 }, { -594, 10, -3 }, { -20706, 10, -4 }, { -24692, 10, -4 }, { 855, 10, -4 }, { 484, 10, -3 }, { -594, 10, -3 }, { -13911, 10, -4 }, { -38311, 10, -4 }, { -31598, 10, -4 }, { -22894, 10, -4 }, { -16182, 10, -4 }, { 9515, 10, -4 }, { 13501, 10, -4 }, { -12122, 10, -4 }, { -16102, 10, -4 }, { -829, 10, -3 }, { 8039, 10, -4 }, { 3074, 10, -3 }, { 17562, 10, -4 }, { 40262, 10, -4 }, { 37503, 10, -4 }, { 29317, 10, -4 }, { 26175, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 23, 27, 27, 28, 29, 30, 31 }, aid2 { 24, 25, 23, 25, 24, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 646, 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 7 }, { 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 0 }, { 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 5 }, { 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 '00000371F07B38000000000000000000000000000001624000003C58 8000000000000001C000001E00000000000D0CE19E06328E93081440A803A57254048288202F60 20089821BF4CD81F66BAC4B53BBF3928E6C611DEA9879CFC2ECE20000000000000004000000000 000000000000000000'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 "1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxypheny l)-5-methyl-oxazol-4-yl]methyl]-4-piperidyl]methanone" }, { 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 "1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxypheny l)-5-methyl-4-oxazolyl]methyl]-4-piperidinyl]methanone" }, { 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 "1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxypheny l)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone" }, { 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 "1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxypheny l)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone" }, { 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 "1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxypheny l)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone" }, { 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 "1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[[2-(4-methoxypheny l)-5-methyl-oxazol-4-yl]methyl]-4-piperidyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H33N3O5/c1-18-22(26-23(33-18)19-3-5-21(30-2)6- 4-19)17-27-11-7-20(8-12-27)24(29)28-13-9-25(10-14-28)31-15-16-32-25/h3-6,20H,7 -17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UHJXHYMBRLVGRU-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 { 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 "455.24202116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H33N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CN3CCC(CC3)C(=O)N4CCC5(CC4)OC CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CN3CCC(CC3)C(=O)N4CCC5(CC4)OC CO5" }, { 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 { 773, 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 "455.24202116" } }, 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 -1 } } }