PC-Compounds ::= { { id { id cid 38383404 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 18, 13, 23, 10, 27, 8, 10, 28, 14, 20, 27, 43, 44, 11, 12, 10, 14, 17, 15, 29, 16, 30, 15, 16, 31, 32, 19, 33, 21, 22, 20, 34, 35, 24, 36, 25, 37, 27, 38, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 100021, 10, -4 }, { 85991, 10, -4 }, { 100021, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { -306, 10, -2 }, { 244, 10, -2 }, { -156, 10, -2 }, { 444, 10, -2 }, { -156, 10, -2 }, { -456, 10, -2 }, { 444, 10, -2 }, { -56, 10, -2 }, { -306, 10, -2 }, { -206, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { -356, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { -456, 10, -2 }, { -506, 10, -2 }, { -306, 10, -2 }, { -456, 10, -2 }, { 294, 10, -2 }, { -356, 10, -2 }, { -506, 10, -2 }, { -456, 10, -2 }, { 394, 10, -2 }, { -187, 10, -2 }, { -37, 10, -2 }, { -37, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -487, 10, -2 }, { -568, 10, -2 }, { -244, 10, -2 }, { -487, 10, -2 }, { 30477, 10, -4 }, { 23574, 10, -4 }, { -325, 10, -2 }, { -568, 10, -2 }, { -487, 10, -2 }, { 506, 10, -2 }, { 413, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 9, 11, 12, 13, 13, 17, 18, 18, 19, 21, 22, 24, 25 }, aid2 { 14, 20, 11, 12, 14, 17, 15, 16, 15, 16, 19, 21, 22, 20, 24, 25, 26, 26 } } } } } }, 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 { 491, 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 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 2 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 8000000000000001D000001E04100000000C0CE1DA063CC792C81408A8023577540282D820752A 3008D8397E6CD80E26FAE4F59F8739A8E4D411E8E9C7B841000C00400000000000000080000000 000000000000000000'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-[4-(2-amino-2-oxo-ethoxy)phenyl]-2-phenylsulfanyl-pyridi ne-3-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-[4-(2-amino-2-oxoethoxy)phenyl]-2-(phenylthio)-3-pyridin ecarboxamide" }, { 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-[4-(2-amino-2-oxoethoxy)phenyl]-2-phenylsulfanylp yridine-3-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-[4-(2-amino-2-oxoethoxy)phenyl]-2-phenylsulfanylpyridine -3-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-[4-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]-2-phenylsulf anyl-pyridine-3-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-[4-(2-amino-2-keto-ethoxy)phenyl]-2-(phenylthio)nicotina mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17N3O3S/c21-18(24)13-26-15-10-8-14(9-11-15)23 -19(25)17-7-4-12-22-20(17)27-16-5-2-1-3-6-16/h1-12H,13H2,(H2,21,24)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AJIIWEPEEZPXSR-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.09906259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCC(=O)N" }, { 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 { 12, 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 "379.09906259" } }, count { heavy-atom 27, 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 } } }