PC-Compounds ::= { { id { id cid 644610 }, 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 }, element { s, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 12, 16, 13, 20, 14, 21, 22, 29, 19, 10, 11, 12, 8, 11, 12, 18, 19, 42, 13, 31, 32, 14, 15, 33, 34, 17, 35, 19, 36, 37, 20, 40, 22, 38, 39, 41, 23, 24, 25, 27, 43, 28, 44, 26, 45, 29, 46, 30, 47, 30, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 48198, 10, -4 }, { 61307, 10, -4 }, { 2866, 10, -3 }, { 52752, 10, -4 }, { 59954, 10, -4 }, { 45411, 10, -4 }, { 2923, 10, -3 }, { 3232, 10, -3 }, { 45942, 10, -4 }, { 54921, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 62353, 10, -4 }, { 3732, 10, -3 }, { 72134, 10, -4 }, { 44131, 10, -4 }, { 77134, 10, -4 }, { 51819, 10, -4 }, { 50009, 10, -4 }, { 70443, 10, -4 }, { 2866, 10, -3 }, { 47752, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3797, 10, -3 }, { 36925, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 46061, 10, -4 }, { 2866, 10, -3 }, { 52011, 10, -4 }, { 59807, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 74656, 10, -4 }, { 39824, 10, -4 }, { 38991, 10, -4 }, { 56126, 10, -4 }, { 56959, 10, -4 }, { 833, 10, -2 }, { 71732, 10, -4 }, { 39775, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 33363, 10, -4 }, { 31556, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4735, 10, -3 }, { 2866, 10, -3 } }, y { { 44, 10, -2 }, { 346, 10, -4 }, { -34078, 10, -4 }, { 56647, 10, -4 }, { 2058, 10, -3 }, { -13201, 10, -4 }, { -13201, 10, -4 }, { -369, 10, -3 }, { 30761, 10, -4 }, { -16291, 10, -4 }, { -19078, 10, -4 }, { -369, 10, -3 }, { -96, 10, -2 }, { -29078, 10, -4 }, { -11679, 10, -4 }, { 13536, 10, -4 }, { -3018, 10, -4 }, { 38851, 10, -4 }, { 21626, 10, -4 }, { 4413, 10, -4 }, { -44078, 10, -4 }, { 47987, 10, -4 }, { -49078, 10, -4 }, { -49078, 10, -4 }, { 50066, 10, -4 }, { 60011, 10, -4 }, { -59078, 10, -4 }, { -59078, 10, -4 }, { 64078, 10, -4 }, { -64078, 10, -4 }, { -21765, 10, -4 }, { -20108, 10, -4 }, { -34905, 10, -4 }, { -28002, 10, -4 }, { -17343, 10, -4 }, { 17996, 10, -4 }, { 10068, 10, -4 }, { 34391, 10, -4 }, { 42318, 10, -4 }, { -237, 10, -3 }, { 10478, 10, -4 }, { 31409, 10, -4 }, { -45978, 10, -4 }, { -45978, 10, -4 }, { 45917, 10, -4 }, { 63111, 10, -4 }, { -62178, 10, -4 }, { -62178, 10, -4 }, { 70143, 10, -4 }, { -70278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 6, 7, 7, 8, 13, 15, 17, 21, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 13, 20, 22, 29, 11, 12, 8, 11, 12, 15, 17, 20, 23, 24, 25, 27, 28, 26, 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 { 537, 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 7 }, { 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 1 }, { 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 '00000371E07BB8004000000000000000000000000001624480003000 0000000000000001FC00001E04180000000804E5D306B11687CC1448AA00AB72B40492D80B6420 B01DC8819E0CC88E2E3284BD3B873928E4DE1398A9879851020000000000000000000000000000 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-furylmethyl)-2-[[4-(2-furylmethyl)-5-(phenoxymethyl)- 1,2,4-triazol-3-yl]sulfanyl]acetamide" }, { 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-furanylmethyl)-2-[[4-(2-furanylmethyl)-5-(phenoxymeth yl)-1,2,4-triazol-3-yl]thio]acetamide" }, { 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-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(ph enoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide" }, { 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-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxyme thyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide" }, { 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-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxyme thyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide" }, { 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-furfuryl)-2-[[4-(2-furfuryl)-5-(phenoxymethyl)-1,2,4- triazol-3-yl]thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H20N4O4S/c26-20(22-12-17-8-4-10-27-17)15-30-21 -24-23-19(14-29-16-6-2-1-3-7-16)25(21)13-18-9-5-11-28-18/h1-11H,12-15H2,(H,22, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TYVHUMIIWNNPJR-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 { 24, 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 "424.12052631" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H20N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NCC4=CC=CO4" }, { 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 { 121, 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 "424.12052631" } }, count { heavy-atom 30, 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 } } }