PC-Compounds ::= { { id { id cid 644711 }, 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 }, element { s, f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 21, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 23, 20, 17, 27, 22, 23, 13, 17, 26, 31, 11, 12, 13, 10, 22, 23, 15, 16, 17, 32, 33, 14, 34, 35, 18, 36, 19, 37, 20, 38, 20, 39, 22, 24, 25, 26, 40, 28, 41, 29, 30, 42, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 41254, 10, -4 }, { 2, 10, 0 }, { 67469, 10, -4 }, { 44042, 10, -4 }, { 29499, 10, -4 }, { 51646, 10, -4 }, { 34812, 10, -4 }, { 43511, 10, -4 }, { 60223, 10, -4 }, { 57132, 10, -4 }, { 37634, 10, -4 }, { 53457, 10, -4 }, { 39444, 10, -4 }, { 45322, 10, -4 }, { 27688, 10, -4 }, { 41701, 10, -4 }, { 57524, 10, -4 }, { 2181, 10, -3 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 52132, 10, -4 }, { 52132, 10, -4 }, { 47132, 10, -4 }, { 43472, 10, -4 }, { 60793, 10, -4 }, { 43472, 10, -4 }, { 71537, 10, -4 }, { 60793, 10, -4 }, { 52132, 10, -4 }, { 81482, 10, -4 }, { 34812, 10, -4 }, { 53024, 10, -4 }, { 59473, 10, -4 }, { 50462, 10, -4 }, { 49629, 10, -4 }, { 25167, 10, -4 }, { 47867, 10, -4 }, { 15644, 10, -4 }, { 38345, 10, -4 }, { 38103, 10, -4 }, { 66162, 10, -4 }, { 71969, 10, -4 }, { 65521, 10, -4 }, { 66162, 10, -4 }, { 52132, 10, -4 }, { 8213, 10, -3 }, { 87648, 10, -4 }, { 80834, 10, -4 }, { 28612, 10, -4 }, { 34812, 10, -4 }, { 41012, 10, -4 } }, y { { 2378, 10, -4 }, { 611, 10, -2 }, { 39966, 10, -4 }, { -15222, 10, -4 }, { 18559, 10, -4 }, { 4701, 10, -3 }, { -511, 10, -2 }, { 28739, 10, -4 }, { -15222, 10, -4 }, { -5712, 10, -4 }, { 3683, 10, -3 }, { 29785, 10, -4 }, { 19604, 10, -4 }, { 11514, 10, -4 }, { 35784, 10, -4 }, { 45965, 10, -4 }, { 3892, 10, -3 }, { 43874, 10, -4 }, { 54055, 10, -4 }, { 5301, 10, -3 }, { -311, 10, -2 }, { -211, 10, -2 }, { -5712, 10, -4 }, { -361, 10, -2 }, { -361, 10, -2 }, { -461, 10, -2 }, { 49101, 10, -4 }, { -461, 10, -2 }, { -511, 10, -2 }, { 50146, 10, -4 }, { -611, 10, -2 }, { 236, 10, -2 }, { 28285, 10, -4 }, { 8047, 10, -4 }, { 15974, 10, -4 }, { 3012, 10, -3 }, { 46613, 10, -4 }, { 43226, 10, -4 }, { 59719, 10, -4 }, { -33, 10, -1 }, { -33, 10, -1 }, { 55286, 10, -4 }, { 50601, 10, -4 }, { -492, 10, -2 }, { -573, 10, -2 }, { 4398, 10, -3 }, { 50794, 10, -4 }, { 56312, 10, -4 }, { -611, 10, -2 }, { -673, 10, -2 }, { -611, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 10, 11, 11, 15, 16, 18, 19, 21, 21, 24, 25, 26, 28 }, aid2 { 22, 23, 10, 22, 23, 15, 16, 18, 19, 20, 20, 24, 25, 26, 28, 29, 29 } } } } } }, 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 { 593, 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 9 }, { 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 10 }, { 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 '00000371E07B39004000000000000000000000000001600000003060 0000000000000001D000001F04080000000C0CE5DA0EB2CE83000448AA0225F258009208006D22 101A8821AE6CD80E26B2C4B5BB8F312864CE11D8E987FAC8308E00000100000000000000020000 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 "ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]a nilino)acetate" }, { 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 "2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-y l]thio]-1-oxoethyl]anilino)acetic acid ethyl ester" }, { 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 "ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]a cetyl]anilino)acetate" }, { 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 "ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]a nilino)acetate" }, { 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 "ethyl 2-[(4-fluorophenyl)-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]et hanoyl]amino]ethanoate" }, { 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 "2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-y l]thio]acetyl]anilino)acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H20FN3O5S/c1-3-29-19(27)12-25(16-9-7-15(22)8-1 0-16)18(26)13-31-21-24-23-20(30-21)14-5-4-6-17(11-14)28-2/h4-11H,3,12-13H2,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZWUDKHJUAKYIJY-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 { 37, 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 "445.11077008" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H20FN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CN(C1=CC=C(C=C1)F)C(=O)CSC2=NN=C(O2)C3=CC(=CC=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CN(C1=CC=C(C=C1)F)C(=O)CSC2=NN=C(O2)C3=CC(=CC=C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 12, 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 "445.11077008" } }, count { heavy-atom 31, 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 } } }