PC-Compounds ::= { { id { id cid 53301541 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 6, 13, 11, 17, 18, 19, 25, 26, 12, 15, 16, 7, 9, 27, 8, 28, 29, 10, 30, 31, 11, 14, 11, 32, 33, 13, 34, 35, 36, 37, 17, 38, 18, 39, 40, 19, 41, 42, 20, 43, 44, 45, 46, 21, 22, 23, 47, 24, 48, 25, 49, 25, 50, 51, 52, 53 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 72764, 10, -4 }, { 2, 10, 0 }, { 1186, 10, -2 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 786, 10, -2 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 886, 10, -2 }, { 936, 10, -2 }, { 936, 10, -2 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 1086, 10, -2 }, { 1236, 10, -2 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 7469, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 905, 10, -2 }, { 905, 10, -2 }, { 1067, 10, -2 }, { 1067, 10, -2 }, { 11823, 10, -3 }, { 1267, 10, -2 }, { 128969, 10, -4 } }, y { { -25, 10, -2 }, { -30547, 10, -4 }, { 275, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -14453, 10, -4 }, { 125, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -3116, 10, -3 }, { -1384, 10, -3 }, { -3116, 10, -3 }, { -1384, 10, -3 }, { -225, 10, -2 }, { -3116, 10, -3 }, { -94, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -8559, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { -3653, 10, -3 }, { -847, 10, -3 }, { -3653, 10, -3 }, { -847, 10, -3 }, { -3426, 10, -3 }, { -3653, 10, -3 }, { -2806, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 9, 9, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 17, 1, 11, 14, 17, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 42, 10, 1 } }, { 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 '00000371E07A38000000000000000000000000000001200000003C60 8000000000004801C000001E00000000000C14E198063206830004408802A05200000208002420 000888010E08C80E273684351A833920A5E01198A987CAECFCCE20000000000000004000001000 100000000000000000'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 "4-[2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydrobenzofuran-4- yl]oxy]ethyl]morpholine" }, { 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 "4-[2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydrobenzofuran-4- yl]oxy]ethyl]morpholine" }, { 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 "4-[2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran -4-yl]oxy]ethyl]morpholine" }, { 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 "4-[2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran -4-yl]oxy]ethyl]morpholine" }, { 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 "4-[2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran -4-yl]oxy]ethyl]morpholine" }, { 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 "4-[2-[[2-(4-methoxyphenyl)-4,5,6,7-tetrahydrobenzofuran-4- yl]oxy]ethyl]morpholine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H27NO4/c1-23-17-7-5-16(6-8-17)21-15-18-19(3-2- 4-20(18)26-21)25-14-11-22-9-12-24-13-10-22/h5-8,15,19H,2-4,9-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VHMDQQNITPNKKF-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 { 28, 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 "357.19400834" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H27NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=CC3=C(O2)CCCC3OCCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=CC3=C(O2)CCCC3OCCN4CCOCC4" }, { 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 { 441, 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 "357.19400834" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }