PC-Compounds ::= { { id { id cid 24789599 }, 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, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 8, 18, 17, 19, 26, 31, 11, 11, 15, 16, 10, 17, 19, 25, 13, 14, 17, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 20, 21, 24, 22, 41, 23, 42, 25, 43, 25, 44, 26, 27, 28, 29, 45, 30, 46, 30, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 { { 3, 10, 0 }, { 3809, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 5489, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2191, 10, -3 }, { 25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 40878, 10, -4 }, { 3, 10, 0 }, { 50823, 10, -4 }, { 3681, 10, -3 }, { 56701, 10, -4 }, { 42688, 10, -4 }, { 52634, 10, -4 }, { 64836, 10, -4 }, { 35369, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 30644, 10, -4 }, { 62867, 10, -4 }, { 40167, 10, -4 }, { 56278, 10, -4 }, { 64188, 10, -4 }, { 71002, 10, -4 }, { 65484, 10, -4 } }, y { { -17852, 10, -4 }, { 28026, 10, -4 }, { -17852, 10, -4 }, { -17852, 10, -4 }, { 35446, 10, -4 }, { -62852, 10, -4 }, { -62852, 10, -4 }, { -7852, 10, -4 }, { 28026, 10, -4 }, { 37536, 10, -4 }, { -57852, 10, -4 }, { 12148, 10, -4 }, { 7148, 10, -4 }, { 7148, 10, -4 }, { -2852, 10, -4 }, { -2852, 10, -4 }, { 22148, 10, -4 }, { -27852, 10, -4 }, { 37536, 10, -4 }, { -32852, 10, -4 }, { -32852, 10, -4 }, { -42852, 10, -4 }, { -42852, 10, -4 }, { 45626, 10, -4 }, { -47852, 10, -4 }, { 44581, 10, -4 }, { 54762, 10, -4 }, { 52671, 10, -4 }, { 62852, 10, -4 }, { 61807, 10, -4 }, { 344, 10, -2 }, { 15248, 10, -4 }, { 12974, 10, -4 }, { 6071, 10, -4 }, { 6071, 10, -4 }, { 12974, 10, -4 }, { -1775, 10, -4 }, { -8678, 10, -4 }, { -8678, 10, -4 }, { -1775, 10, -4 }, { -29752, 10, -4 }, { -29752, 10, -4 }, { -45952, 10, -4 }, { -45952, 10, -4 }, { 5541, 10, -3 }, { 52023, 10, -4 }, { 68516, 10, -4 }, { 66823, 10, -4 }, { 28234, 10, -4 }, { 33752, 10, -4 }, { 40566, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 18, 18, 20, 21, 22, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 17, 19, 10, 17, 19, 20, 21, 22, 23, 25, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 71, 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 "2021.10.14" }, 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 5 }, { 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 '00000371E07BB8004000000000000000000000000001600000003C60 8000000000000001D000001E040C4000000D0CC1DA0632C782104442AB0225725370D208102C22 003A88393E6CDA0C27B684B59B8E316067E81188E987BCC8208E00040000000800000008000000 100000000000000000'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 "2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonyl-4-piperid yl]-1,3,4-oxadiazole" }, { 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-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonyl-4-piperid inyl]-1,3,4-oxadiazole" }, { 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 "2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonylpiperidin- 4-yl]-1,3,4-oxadiazole" }, { 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 "2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonylpiperidin- 4-yl]-1,3,4-oxadiazole" }, { 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 "2-(2-methoxyphenyl)-5-[1-(4-nitrophenyl)sulfonylpiperidin- 4-yl]-1,3,4-oxadiazole" }, { 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-(2-methoxyphenyl)-5-(1-nosyl-4-piperidyl)-1,3,4-oxadiazo le" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20N4O6S/c1-29-18-5-3-2-4-17(18)20-22-21-19(30 -20)14-10-12-23(13-11-14)31(27,28)16-8-6-15(7-9-16)24(25)26/h2-9,14H,10-13H2,1 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FQSKDEJMMSYDJI-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 { 26, 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 "444.11035554" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1C2=NN=C(O2)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N +](=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 "COC1=CC=CC=C1C2=NN=C(O2)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N +](=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 { 14, 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 "444.11035554" } }, 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 } } }