PC-Compounds ::= { { id { id cid 55285 }, 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, 67 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 13, 17, 13, 18, 5, 6, 9, 7, 8, 10, 7, 34, 35, 8, 36, 37, 38, 39, 40, 41, 11, 42, 43, 14, 15, 44, 12, 45, 46, 13, 47, 48, 16, 19, 21, 20, 22, 23, 24, 18, 49, 50, 51, 52, 25, 53, 26, 54, 27, 55, 28, 56, 29, 57, 30, 58, 31, 59, 32, 60, 31, 61, 32, 62, 33, 63, 33, 64, 65, 66, 67 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, 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, 67 }, conformers { { x { { 68301, 10, -4 }, { 69993, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 5587, 10, -3 }, { 78083, 10, -4 }, { 79128, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 46359, 10, -4 }, { 57949, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 38928, 10, -4 }, { 50518, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 41007, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78731, 10, -4 }, { 84283, 10, -4 }, { 85192, 10, -4 }, { 81044, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 49272, 10, -4 }, { 4507, 10, -3 }, { 63846, 10, -4 }, { 14631, 10, -4 }, { 77331, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 33031, 10, -4 }, { 51806, 10, -4 }, { 14631, 10, -4 }, { 77331, 10, -4 }, { 36399, 10, -4 } }, y { { 19758, 10, -4 }, { 35849, 10, -4 }, { -1582, 10, -4 }, { -21582, 10, -4 }, { -6582, 10, -4 }, { -6582, 10, -4 }, { -16582, 10, -4 }, { -16582, 10, -4 }, { 8418, 10, -4 }, { -31582, 10, -4 }, { 13418, 10, -4 }, { 23418, 10, -4 }, { 28418, 10, -4 }, { -36582, 10, -4 }, { -36582, 10, -4 }, { 35109, 10, -4 }, { 21837, 10, -4 }, { 31782, 10, -4 }, { -31582, 10, -4 }, { -31582, 10, -4 }, { -46582, 10, -4 }, { -46582, 10, -4 }, { 32019, 10, -4 }, { 44891, 10, -4 }, { -36582, 10, -4 }, { -36582, 10, -4 }, { -51582, 10, -4 }, { -51582, 10, -4 }, { 3871, 10, -3 }, { 51582, 10, -4 }, { -46582, 10, -4 }, { -46582, 10, -4 }, { 48492, 10, -4 }, { -756, 10, -4 }, { -7659, 10, -4 }, { -7659, 10, -4 }, { -756, 10, -4 }, { -15505, 10, -4 }, { -22408, 10, -4 }, { -22408, 10, -4 }, { -15505, 10, -4 }, { 14244, 10, -4 }, { 7341, 10, -4 }, { -37782, 10, -4 }, { 7592, 10, -4 }, { 14495, 10, -4 }, { 29244, 10, -4 }, { 22341, 10, -4 }, { 15671, 10, -4 }, { 21837, 10, -4 }, { 30493, 10, -4 }, { 37679, 10, -4 }, { -25382, 10, -4 }, { -25382, 10, -4 }, { -49682, 10, -4 }, { -49682, 10, -4 }, { 25955, 10, -4 }, { 46807, 10, -4 }, { -33482, 10, -4 }, { -33482, 10, -4 }, { -57782, 10, -4 }, { -57782, 10, -4 }, { 36794, 10, -4 }, { 57647, 10, -4 }, { -49682, 10, -4 }, { -49682, 10, -4 }, { 5264, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 16, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, aid2 { 19, 21, 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 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 { 534, 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 4 }, { 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 8 }, { 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 '00000371F07B30000000000000000000000000000001200000003C60 C1000000000000015000001E00000000000C2CE198063008830004008002204200008200002000 00088800080C8819662280B119B6300864C0018EA807B0C0E00E00000000000000000000000000 000000000000000000'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 "1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piper azine" }, { 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-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl ]piperazine" }, { 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 "1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piper azine" }, { 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 "1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piper azine" }, { 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 "1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl ]piperazine" }, { 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 "1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piper azine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26 )31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16, 28H,10,17-24H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LRMJAFKKJLRDLE-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 { 49, 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 "442.262028332" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H34N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5" }, { 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 { 249, 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 "442.262028332" } }, 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 } } }