PC-Compounds ::= { { id { id cid 70052190 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { s, o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 20, 25, 17, 19, 23, 31, 28, 33, 10, 12, 41, 8, 19, 44, 9, 10, 34, 11, 35, 36, 37, 38, 15, 16, 39, 13, 17, 40, 14, 42, 43, 18, 45, 46, 47, 48, 49, 50, 51, 52, 20, 21, 53, 54, 22, 55, 56, 57, 58, 59, 23, 24, 26, 27, 60, 28, 61, 62, 29, 63, 29, 64, 30, 65, 32, 66, 67, 68, 69, 33, 70, 71 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 10, below 34, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 13, bottom 17, below 40, parity any, type tetrahedral } }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 106603, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 133059, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 124968, 10, -4 }, { 2, 10, 0 }, { 13475, 10, -3 }, { 13975, 10, -3 }, { 6001, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 6001, 10, -3 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 6001, 10, -3 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 120361, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 137272, 10, -4 }, { 145916, 10, -4 } }, y { { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 9067, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { -4, 10, 0 }, { -4945, 10, -4 }, { -25, 10, -1 }, { -7024, 10, -4 }, { 1636, 10, -4 }, { 19, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 262, 10, -2 }, { 38, 10, -2 }, { -12, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -81, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { -219, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -381, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -9094, 10, -4 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { -12688, 10, -4 }, { 2284, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 12, 22, 22, 23, 24, 26, 27, 28, 30, 32 }, aid2 { 28, 33, 9, 13, 23, 24, 26, 27, 29, 29, 30, 32, 33 } } } } } }, 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 { 575, 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 6 }, { 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 16 }, { 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 '00000371F07B38004000000000000000000000000001200000003000 0000000000000001C000001E04100000000D2CE5D806B20682C004488802A95290008208002420 100888818E0CC80C6636A4B53B963968E6F611A8A98798C8208E00000000000800000000000000 100000000000000000'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-[1-[[1-[2-(2-furylmethylsulfanyl)acetyl]pentylamino]meth yl]-3-methyl-butyl]-2-methoxy-benzamide" }, { 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-[1-[[1-(2-furanylmethylthio)-2-oxoheptan-3-yl]amino]-4-m ethylpentan-2-yl]-2-methoxybenzamide" }, { 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-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-y l]amino]-4-methylpentan-2-yl]-2-methoxybenzamide" }, { 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-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino ]-4-methylpentan-2-yl]-2-methoxybenzamide" }, { 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-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxidanylidene-heptan -3-yl]amino]-4-methyl-pentan-2-yl]-2-methoxy-benzamide" }, { 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-[1-[[1-[2-(2-furfurylthio)acetyl]pentylamino]methyl]-3-m ethyl-butyl]-2-methoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H38N2O4S/c1-5-6-12-23(24(29)18-33-17-21-10-9-1 4-32-21)27-16-20(15-19(2)3)28-26(30)22-11-7-8-13-25(22)31-4/h7-11,13-14,19-20, 23,27H,5-6,12,15-18H2,1-4H3,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XBJYFXGSXWDQCX-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 { 53, 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 "474.25522887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H38N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C(=O)CSCC1=CC=CO1)NCC(CC(C)C)NC(=O)C2=CC=CC=C2OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C(=O)CSCC1=CC=CO1)NCC(CC(C)C)NC(=O)C2=CC=CC=C2OC" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.25522887" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }