PC-Compounds ::= { { id { id cid 646522 }, 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 }, element { s, 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, c, c, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 13, 17, 15, 18, 14, 21, 24, 31, 23, 32, 20, 11, 12, 13, 9, 12, 13, 20, 22, 44, 14, 33, 34, 15, 16, 35, 36, 19, 37, 20, 38, 39, 23, 25, 21, 40, 43, 24, 41, 42, 26, 28, 27, 45, 29, 46, 29, 47, 30, 48, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, 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, single, double, double, single, single, single, single, single, double, double, single, single, single, single, 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, 52, 53, 54 }, conformers { { x { { 65519, 10, -4 }, { 45981, 10, -4 }, { 78628, 10, -4 }, { 70072, 10, -4 }, { 2866, 10, -3 }, { 77275, 10, -4 }, { 62731, 10, -4 }, { 46551, 10, -4 }, { 49641, 10, -4 }, { 63262, 10, -4 }, { 72242, 10, -4 }, { 54641, 10, -4 }, { 59641, 10, -4 }, { 79673, 10, -4 }, { 54641, 10, -4 }, { 89455, 10, -4 }, { 61452, 10, -4 }, { 45981, 10, -4 }, { 94455, 10, -4 }, { 67329, 10, -4 }, { 87763, 10, -4 }, { 6914, 10, -3 }, { 3732, 10, -3 }, { 65072, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 55291, 10, -4 }, { 45981, 10, -4 }, { 54246, 10, -4 }, { 63381, 10, -4 }, { 2, 10, 0 }, { 69331, 10, -4 }, { 77127, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 91976, 10, -4 }, { 57145, 10, -4 }, { 56312, 10, -4 }, { 100621, 10, -4 }, { 73447, 10, -4 }, { 7428, 10, -3 }, { 89052, 10, -4 }, { 57096, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 50684, 10, -4 }, { 45981, 10, -4 }, { 48876, 10, -4 }, { 6467, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 44, 10, -2 }, { -34078, 10, -4 }, { 346, 10, -4 }, { 56647, 10, -4 }, { -44078, 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 }, { -44078, 10, -4 }, { -3018, 10, -4 }, { 21626, 10, -4 }, { 4413, 10, -4 }, { 38851, 10, -4 }, { -49078, 10, -4 }, { 47987, 10, -4 }, { -49078, 10, -4 }, { -59078, 10, -4 }, { -59078, 10, -4 }, { 50066, 10, -4 }, { -64078, 10, -4 }, { 60011, 10, -4 }, { 64078, 10, -4 }, { -49078, 10, -4 }, { -21765, 10, -4 }, { -20108, 10, -4 }, { -34905, 10, -4 }, { -28002, 10, -4 }, { -17343, 10, -4 }, { 17996, 10, -4 }, { 10068, 10, -4 }, { -237, 10, -3 }, { 34391, 10, -4 }, { 42318, 10, -4 }, { 10478, 10, -4 }, { 31409, 10, -4 }, { -45978, 10, -4 }, { -62178, 10, -4 }, { -62178, 10, -4 }, { 45917, 10, -4 }, { -70278, 10, -4 }, { 63111, 10, -4 }, { 70143, 10, -4 }, { -43709, 10, -4 }, { -52178, 10, -4 }, { -54448, 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 { 3, 3, 4, 4, 7, 7, 8, 8, 9, 14, 16, 18, 18, 19, 23, 24, 25, 26, 27, 28, 30 }, aid2 { 14, 21, 24, 31, 12, 13, 9, 12, 13, 16, 19, 23, 25, 21, 26, 28, 27, 29, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 589, 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 8 }, { 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 11 }, { 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 '00000371E07BB8004000000000000000000000000001624480003000 0000000000000001FC00001E04180000000804E5D306B31687CC1448AA00AB72B40492D80B6420 B01DC8819E8CC88F2E3284BD3B87392AE4DE139AA9879851020000000000000040000000000000 008000000000000000'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-furylmethyl)-2-[[4-(2-furylmethyl)-5-[(2-methoxypheno xy)methyl]-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 "2021.05.07" }, value sval "N-(2-furanylmethyl)-2-[[4-(2-furanylmethyl)-5-[(2-methoxyp henoxy)methyl]-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 "2021.05.07" }, value sval "N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-[(2 -methoxyphenoxy)methyl]-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 "2021.05.07" }, value sval "N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-[(2-methox yphenoxy)methyl]-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 "2021.05.07" }, value sval "N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-[(2-methox yphenoxy)methyl]-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 "2021.05.07" }, value sval "N-(2-furfuryl)-2-[[4-(2-furfuryl)-5-[(2-methoxyphenoxy)met hyl]-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 "2021.05.07" }, value sval "InChI=1S/C22H22N4O5S/c1-28-18-8-2-3-9-19(18)31-14-20-24-25 -22(26(20)13-17-7-5-11-30-17)32-15-21(27)23-12-16-6-4-10-29-16/h2-11H,12-15H2, 1H3,(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NOICWUXZKYAVET-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 { 24, 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 "454.13109099" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1OCC2=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 "2021.05.07" }, value sval "COC1=CC=CC=C1OCC2=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 "2021.05.07" }, value fval { 13, 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 "454.13109099" } }, count { heavy-atom 32, 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 } } }