PC-Compounds ::= { { id { id cid 60245650 }, 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 }, 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, c, c, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 25, 19, 21, 22, 26, 29, 8, 10, 12, 22, 23, 44, 23, 24, 9, 13, 30, 11, 31, 32, 11, 14, 15, 16, 33, 34, 35, 36, 37, 17, 38, 18, 39, 19, 20, 18, 40, 41, 22, 21, 42, 43, 25, 26, 45, 27, 28, 46, 29, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 30, 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 }, conformers { { x { { 79651, 10, -4 }, { 73701, 10, -4 }, { 48773, 10, -4 }, { 97302, 10, -4 }, { 46783, 10, -4 }, { 63788, 10, -4 }, { 79679, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63758, 10, -4 }, { 67094, 10, -4 }, { 75763, 10, -4 }, { 58772, 10, -4 }, { 73788, 10, -4 }, { 89185, 10, -4 }, { 89167, 10, -4 }, { 97285, 10, -4 }, { 10679, 10, -3 }, { 112682, 10, -4 }, { 106818, 10, -4 }, { 55436, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 66436, 10, -4 }, { 81423, 10, -4 }, { 60697, 10, -4 }, { 94177, 10, -4 }, { 108696, 10, -4 }, { 118882, 10, -4 }, { 108744, 10, -4 } }, y { { -7967, 10, -4 }, { 2298, 10, -4 }, { -7451, 10, -4 }, { -36905, 10, -4 }, { 21931, 10, -4 }, { -16085, 10, -4 }, { -24148, 10, -4 }, { 29979, 10, -4 }, { 38026, 10, -4 }, { 24979, 10, -4 }, { 34979, 10, -4 }, { 12426, 10, -4 }, { 29979, 10, -4 }, { 19979, 10, -4 }, { 39979, 10, -4 }, { 10364, 10, -4 }, { 24979, 10, -4 }, { 34979, 10, -4 }, { 1235, 10, -4 }, { 17068, 10, -4 }, { 12083, 10, -4 }, { -7433, 10, -4 }, { -16068, 10, -4 }, { -21041, 10, -4 }, { -11041, 10, -4 }, { -26905, 10, -4 }, { -23798, 10, -4 }, { -31878, 10, -4 }, { -39979, 10, -4 }, { 24456, 10, -4 }, { 41118, 10, -4 }, { 43695, 10, -4 }, { 11553, 10, -4 }, { 6229, 10, -4 }, { 23779, 10, -4 }, { 29979, 10, -4 }, { 36179, 10, -4 }, { 13779, 10, -4 }, { 46179, 10, -4 }, { 21879, 10, -4 }, { 38079, 10, -4 }, { 23233, 10, -4 }, { 14615, 10, -4 }, { -2146, 10, -3 }, { -7388, 10, -4 }, { -17898, 10, -4 }, { -31868, 10, -4 }, { -45872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 7, 7, 8, 10, 10, 11, 14, 15, 16, 16, 17, 20, 24, 26, 27, 28 }, aid2 { 23, 25, 19, 21, 26, 29, 23, 24, 13, 11, 14, 15, 17, 18, 19, 20, 18, 21, 25, 27, 28, 29 } } } } } }, 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 { 594, 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 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 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 "2021.05.07" }, value binary '00000371E07B3000400000000000000000000000000162C489003000 0000000000005801FC00001E04100000000C2CE5DE06B3D593C81448AC03AD72F40682F8A9672A 39098835FE6CD88E26BAE4BDBF873928EEC113D8E9A7BCDF831E00000000000200000000000000 040000000000000000'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-furyl)thiazol-2-yl]-3-[(2-methylindolin-1-yl)methy l]furan-2-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-furanyl)-2-thiazolyl]-3-[(2-methyl-2,3-dihydroindo l-1-yl)methyl]-2-furancarboxamide" }, { 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-(furan-2-yl)-1,3-thiazol-2-yl]-3-[(2-methyl-2, 3-dihydroindol-1-yl)methyl]furan-2-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-(furan-2-yl)-1,3-thiazol-2-yl]-3-[(2-methyl-2,3-dihyd roindol-1-yl)methyl]furan-2-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-(furan-2-yl)-1,3-thiazol-2-yl]-3-[(2-methyl-2,3-dihyd roindol-1-yl)methyl]furan-2-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-furyl)thiazol-2-yl]-3-[(2-methylindolin-1-yl)methy l]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H19N3O3S/c1-14-11-15-5-2-3-6-18(15)25(14)12-16 -8-10-28-20(16)21(26)24-22-23-17(13-29-22)19-7-4-9-27-19/h2-10,13-14H,11-12H2, 1H3,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CCWIXBIIUXYFHQ-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 { 44, 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 "405.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=CC=CC=C2N1CC3=C(OC=C3)C(=O)NC4=NC(=CS4)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=CC=CC=C2N1CC3=C(OC=C3)C(=O)NC4=NC(=CS4)C5=CC=CO5" }, { 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 { 998, 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 "405.11471265" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }