PC-Compounds ::= { { id { id cid 55374512 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 17, 12, 13, 14, 24, 8, 11, 13, 12, 15, 34, 15, 16, 9, 12, 27, 10, 28, 29, 11, 30, 31, 32, 33, 14, 18, 17, 19, 20, 23, 35, 22, 25, 21, 36, 22, 26, 37, 24, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 27, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 79285, 10, -4 }, { 93679, 10, -4 }, { 92157, 10, -4 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 86279, 10, -4 }, { 92157, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 76279, 10, -4 }, { 89067, 10, -4 }, { 95758, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 105703, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 109771, 10, -4 }, { 102339, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 83464, 10, -4 }, { 86788, 10, -4 }, { 94679, 10, -4 }, { 102957, 10, -4 }, { 107834, 10, -4 }, { 107834, 10, -4 }, { 102957, 10, -4 }, { 74379, 10, -4 }, { 108803, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 115835, 10, -4 }, { 102987, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -14964, 10, -4 }, { -24237, 10, -4 }, { 4103, 10, -4 }, { 19237, 10, -4 }, { -7487, 10, -4 }, { -6916, 10, -4 }, { 1131, 10, -4 }, { -15577, 10, -4 }, { -23667, 10, -4 }, { -20577, 10, -4 }, { -10577, 10, -4 }, { -15577, 10, -4 }, { 2024, 10, -4 }, { 9455, 10, -4 }, { -6916, 10, -4 }, { -1916, 10, -4 }, { -11916, 10, -4 }, { 841, 10, -3 }, { 3084, 10, -4 }, { -16916, 10, -4 }, { -11916, 10, -4 }, { -1916, 10, -4 }, { 17546, 10, -4 }, { 24237, 10, -4 }, { 13084, 10, -4 }, { -16916, 10, -4 }, { -10052, 10, -4 }, { -26767, 10, -4 }, { -29331, 10, -4 }, { -26641, 10, -4 }, { -19929, 10, -4 }, { -11225, 10, -4 }, { -4512, 10, -4 }, { -1547, 10, -4 }, { 3041, 10, -4 }, { -23116, 10, -4 }, { 1184, 10, -4 }, { 18835, 10, -4 }, { 30403, 10, -4 }, { 13084, 10, -4 }, { 19284, 10, -4 }, { 13084, 10, -4 }, { -11547, 10, -4 }, { -20016, 10, -4 }, { -22286, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 8, 14, 16, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 15, 17, 14, 24, 15, 16, 12, 18, 17, 19, 20, 23, 22, 21, 22, 24 } } } } } }, 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 { 56, 10, 1 } }, { 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 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 3 }, { 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 '00000371E07B3000400000000000000000000000000162C480003000 0000000000005801FC00001E04100000000C2CE1DE0633D5B3C81448AC03AD72F40283F8A96528 3949983DEE4CD88E66B2E4BDBF973928ECD713D8E9A79897420E08000280000201001000050000 040200000000000000'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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-carbonyl )pyrrolidine-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-[2-furanyl(oxo)me thyl]-2-pyrrolidinecarboxamide" }, { 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-c arbonyl)pyrrolidine-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-carbonyl )pyrrolidine-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-ylcarbon yl)pyrrolidine-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-furoyl)pyrroli dine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H19N3O3S/c1-11-9-12(2)16-15(10-11)26-19(20-16) 21-17(23)13-5-3-7-22(13)18(24)14-6-4-8-25-14/h4,6,8-10,13H,3,5,7H2,1-2H3,(H,20 ,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CJFRJMJQXDHJTG-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 { 37, 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 "369.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3CCCN3C(=O)C4=CC=CO4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3CCCN3C(=O)C4=CC=CO4)C" }, { 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 { 104, 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 "369.11471265" } }, count { heavy-atom 26, 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 } } }