PC-Compounds ::= { { id { id cid 155774 }, 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 }, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 11, 12, 17, 44, 18, 19, 13, 24, 49, 9, 10, 13, 13, 15, 40, 14, 16, 41, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 15, 33, 34, 35, 36, 17, 37, 38, 18, 39, 42, 43, 20, 21, 22, 45, 23, 46, 24, 47, 24, 48 }, order { 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 16, bottom 18, below 39, 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 }, conformers { { x { { 89282, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 } }, y { { 5655, 10, -3 }, { 155, 10, -3 }, { -1845, 10, -3 }, { 4655, 10, -3 }, { -5845, 10, -3 }, { 4655, 10, -3 }, { 3155, 10, -3 }, { 1155, 10, -3 }, { 5655, 10, -3 }, { 4155, 10, -3 }, { 6155, 10, -3 }, { 4655, 10, -3 }, { 4155, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { 155, 10, -3 }, { -345, 10, -3 }, { -1345, 10, -3 }, { -2845, 10, -3 }, { -3345, 10, -3 }, { -3345, 10, -3 }, { -4345, 10, -3 }, { -4345, 10, -3 }, { -4845, 10, -3 }, { 62376, 10, -4 }, { 55473, 10, -4 }, { 368, 10, -2 }, { 368, 10, -2 }, { 663, 10, -2 }, { 663, 10, -2 }, { 40724, 10, -4 }, { 47627, 10, -4 }, { 10724, 10, -4 }, { 17627, 10, -4 }, { 32376, 10, -4 }, { 25473, 10, -4 }, { -4276, 10, -4 }, { 2627, 10, -4 }, { 275, 10, -3 }, { 2845, 10, -3 }, { 1465, 10, -3 }, { -19276, 10, -4 }, { -12373, 10, -4 }, { 775, 10, -3 }, { -3035, 10, -3 }, { -3035, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { -6155, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 19, 20, 21, 22, 23 }, aid2 { 2, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 358, 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 6 }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000000000000003C40 00000000000000010000001E00100800000814E19006310683C006008800204210000208002020 000888800E08888F762286311A977820AED6139BB807C040000001000000000000000200000000 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 "N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]mo rpholine-4-carboxamide" }, { 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 "N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-4 -morpholinecarboxamide" }, { 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 "N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]e thyl]morpholine-4-carboxamide" }, { 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 "N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]mo rpholine-4-carboxamide" }, { 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 "N-[2-[[2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl] morpholine-4-carboxamide" }, { 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 "N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]mo rpholine-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17 -5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DXPOSRCHIDYWHW-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 { -6, 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 "339.17942091" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H25N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.17942091" } }, count { heavy-atom 24, 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 } } }