PC-Compounds ::= { { id { id cid 24791058 }, 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, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 5, 17, 19, 8, 9, 10, 14, 15, 19, 6, 7, 31, 8, 32, 33, 9, 34, 35, 36, 37, 38, 39, 11, 40, 41, 16, 18, 13, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 22, 26, 24, 25, 21, 50, 20, 27, 28, 23, 29, 23, 51, 30, 27, 52, 28, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 89757, 10, -4 }, { 81667, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 100597, 10, -4 }, { 101464, 10, -4 }, { 97112, 10, -4 }, { 89533, 10, -4 }, { 86657, 10, -4 }, { 94773, 10, -4 }, { 81019, 10, -4 }, { 75467, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 } }, y { { 1488, 10, -4 }, { 46488, 10, -4 }, { -13512, 10, -4 }, { 46488, 10, -4 }, { -3512, 10, -4 }, { 1488, 10, -4 }, { -13512, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { -28512, 10, -4 }, { 49852, 10, -4 }, { 58512, 10, -4 }, { 4242, 10, -3 }, { 56433, 10, -4 }, { -33512, 10, -4 }, { 11488, 10, -4 }, { -33512, 10, -4 }, { 41488, 10, -4 }, { 31488, 10, -4 }, { -43512, 10, -4 }, { -43512, 10, -4 }, { -48512, 10, -4 }, { 16488, 10, -4 }, { 16488, 10, -4 }, { -28512, 10, -4 }, { 26488, 10, -4 }, { 26488, 10, -4 }, { -48512, 10, -4 }, { -58512, 10, -4 }, { -6612, 10, -4 }, { 6237, 10, -4 }, { 6237, 10, -4 }, { -19338, 10, -4 }, { -12436, 10, -4 }, { 2314, 10, -4 }, { -4589, 10, -4 }, { -23262, 10, -4 }, { -23262, 10, -4 }, { -12686, 10, -4 }, { -19589, 10, -4 }, { 45244, 10, -4 }, { 53496, 10, -4 }, { 61034, 10, -4 }, { 64409, 10, -4 }, { 37051, 10, -4 }, { 38776, 10, -4 }, { 62599, 10, -4 }, { 56433, 10, -4 }, { -30412, 10, -4 }, { -46612, 10, -4 }, { 13388, 10, -4 }, { 13388, 10, -4 }, { -23143, 10, -4 }, { -25412, 10, -4 }, { -33882, 10, -4 }, { 29588, 10, -4 }, { 29588, 10, -4 }, { -53882, 10, -4 }, { -51612, 10, -4 }, { -43143, 10, -4 }, { -58512, 10, -4 }, { -64712, 10, -4 }, { -58512, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 16, 17, 17, 18, 20, 20, 21, 22, 24, 25 }, aid2 { 16, 18, 22, 24, 25, 21, 27, 28, 23, 23, 27, 28 } } } } } }, 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 { 545, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371F07B30000000000000000000000000000001600000003C60 80000000000000014000001E00000000000C14E198063206830004008802215210008208002420 000888010E0CC80C263284B51B863928E6C61188A98798DCC2CEE000020000100000C000040000 200000000000000000'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 "pyrrolidin-1-yl-[4-[[1-[(2,4,5-trimethylphenyl)methyl]-4-p iperidyl]oxy]phenyl]methanone" }, { 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 "1-pyrrolidinyl-[4-[[1-[(2,4,5-trimethylphenyl)methyl]-4-pi peridinyl]oxy]phenyl]methanone" }, { 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 "pyrrolidin-1-yl-[4-[1-[(2,4,5-trimethylphenyl)methyl]piper idin-4-yl]oxyphenyl]methanone" }, { 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 "pyrrolidin-1-yl-[4-[1-[(2,4,5-trimethylphenyl)methyl]piper idin-4-yl]oxyphenyl]methanone" }, { 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 "pyrrolidin-1-yl-[4-[1-[(2,4,5-trimethylphenyl)methyl]piper idin-4-yl]oxyphenyl]methanone" }, { 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 "pyrrolidino-[4-[[1-(2,4,5-trimethylbenzyl)-4-piperidyl]oxy ]phenyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H34N2O2/c1-19-16-21(3)23(17-20(19)2)18-27-14-1 0-25(11-15-27)30-24-8-6-22(7-9-24)26(29)28-12-4-5-13-28/h6-9,16-17,25H,4-5,10- 15,18H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VYHBIFJXIQNZQB-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.262028332" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H34N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1C)CN2CCC(CC2)OC3=CC=C(C=C3)C(=O)N4CCCC4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1C)CN2CCC(CC2)OC3=CC=C(C=C3)C(=O)N4CCCC4)C" }, { 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 { 328, 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 "406.262028332" } }, 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 1, tautomers -1 } } }