PC-Compounds ::= { { id { id cid 49795520 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 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, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 11, 18, 24, 29, 30, 6, 8, 10, 11, 13, 40, 7, 9, 11, 8, 31, 32, 33, 34, 35, 36, 37, 12, 38, 39, 14, 15, 18, 41, 42, 16, 43, 17, 44, 19, 20, 19, 45, 46, 47, 21, 22, 48, 23, 49, 23, 50, 51, 25, 26, 27, 52, 28, 53, 29, 54, 29, 55, 56, 57, 58 }, order { 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, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 11, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 57436, 10, -4 }, { 40012, 10, -4 }, { 29659, 10, -4 }, { 83825, 10, -4 }, { 61919, 10, -4 }, { 74166, 10, -4 }, { 71578, 10, -4 }, { 81237, 10, -4 }, { 76754, 10, -4 }, { 92486, 10, -4 }, { 64507, 10, -4 }, { 101146, 10, -4 }, { 5226, 10, -3 }, { 109806, 10, -4 }, { 101146, 10, -4 }, { 118466, 10, -4 }, { 109806, 10, -4 }, { 49671, 10, -4 }, { 118466, 10, -4 }, { 127406, 10, -4 }, { 127406, 10, -4 }, { 136467, 10, -4 }, { 136467, 10, -4 }, { 37424, 10, -4 }, { 44495, 10, -4 }, { 27765, 10, -4 }, { 41907, 10, -4 }, { 25176, 10, -4 }, { 32247, 10, -4 }, { 2, 10, 0 }, { 69973, 10, -4 }, { 65589, 10, -4 }, { 87226, 10, -4 }, { 79633, 10, -4 }, { 70766, 10, -4 }, { 78359, 10, -4 }, { 82743, 10, -4 }, { 885, 10, -2 }, { 96471, 10, -4 }, { 66303, 10, -4 }, { 51719, 10, -4 }, { 46083, 10, -4 }, { 109806, 10, -4 }, { 95777, 10, -4 }, { 109806, 10, -4 }, { 50212, 10, -4 }, { 55848, 10, -4 }, { 127334, 10, -4 }, { 127334, 10, -4 }, { 141824, 10, -4 }, { 141824, 10, -4 }, { 50484, 10, -4 }, { 2338, 10, -3 }, { 46291, 10, -4 }, { 19188, 10, -4 }, { 18395, 10, -4 }, { 14011, 10, -4 }, { 21605, 10, -4 } }, y { { 2967, 10, -3 }, { -1896, 10, -4 }, { -40533, 10, -4 }, { 27775, 10, -4 }, { 12939, 10, -4 }, { 25187, 10, -4 }, { 34846, 10, -4 }, { 37434, 10, -4 }, { 15528, 10, -4 }, { 22775, 10, -4 }, { 22599, 10, -4 }, { 27775, 10, -4 }, { 10351, 10, -4 }, { 22775, 10, -4 }, { 37775, 10, -4 }, { 27775, 10, -4 }, { 42775, 10, -4 }, { 692, 10, -4 }, { 37775, 10, -4 }, { 22428, 10, -4 }, { 43122, 10, -4 }, { 27567, 10, -4 }, { 37983, 10, -4 }, { -11556, 10, -4 }, { -18627, 10, -4 }, { -14144, 10, -4 }, { -28286, 10, -4 }, { -23803, 10, -4 }, { -30874, 10, -4 }, { -43122, 10, -4 }, { 40835, 10, -4 }, { 33241, 10, -4 }, { 39039, 10, -4 }, { 43423, 10, -4 }, { 13923, 10, -4 }, { 9539, 10, -4 }, { 17132, 10, -4 }, { 18026, 10, -4 }, { 18026, 10, -4 }, { 8555, 10, -4 }, { 16528, 10, -4 }, { 10892, 10, -4 }, { 16575, 10, -4 }, { 40875, 10, -4 }, { 48975, 10, -4 }, { -5485, 10, -4 }, { 151, 10, -4 }, { 16229, 10, -4 }, { 49321, 10, -4 }, { 24446, 10, -4 }, { 41104, 10, -4 }, { -17022, 10, -4 }, { -976, 10, -3 }, { -3267, 10, -3 }, { -25408, 10, -4 }, { -37133, 10, -4 }, { -44726, 10, -4 }, { -4911, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 12, 12, 14, 15, 16, 16, 17, 19, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 9, 14, 15, 16, 17, 19, 20, 19, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 563, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000005800000000003060 C0000000000000C15400001E00100000000C8CE198063206C3C004008802215210008208002020 000888818E0C880E663284B13B973828E4D61198A807D4C0C00EC1000200001000008200040000 200000000000000000'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 "N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-(2-naphthylmethyl )azetidine-2-carboxamide" }, { 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 "N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-(2-naphthalenylme thyl)-2-azetidinecarboxamide" }, { 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 "N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-(naphthale n-2-ylmethyl)azetidine-2-carboxamide" }, { 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 "N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-(naphthalen-2-ylm ethyl)azetidine-2-carboxamide" }, { 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 "N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-(naphthalen-2-ylm ethyl)azetidine-2-carboxamide" }, { 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 "N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-(2-naphthylmethyl )azetidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28N2O3/c1-25(24(28)26-14-16-30-23-11-9-22(29- 2)10-12-23)13-15-27(25)18-19-7-8-20-5-3-4-6-21(20)17-19/h3-12,17H,13-16,18H2,1 -2H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DGINFDBYVSIEMX-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 { 43, 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 "404.20999276" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1CC2=CC3=CC=CC=C3C=C2)C(=O)NCCOC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1CC2=CC3=CC=CC=C3C=C2)C(=O)NCCOC4=CC=C(C=C4)OC" }, { 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 { 508, 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 "404.20999276" } }, count { heavy-atom 30, 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 } } }