PC-Compounds ::= { { id { id cid 60323308 }, 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 }, element { s, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 21, 17, 22, 25, 9, 10, 11, 17, 19, 40, 19, 20, 8, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 13, 14, 17, 15, 34, 16, 35, 16, 36, 18, 37, 38, 39, 21, 22, 41, 23, 24, 42, 25, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 53717, 10, -4 }, { 44487, 10, -4 }, { 69595, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 69898, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 66808, 10, -4 }, { 56808, 10, -4 }, { 72685, 10, -4 }, { 82685, 10, -4 }, { 85776, 10, -4 }, { 77685, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 39118, 10, -4 }, { 67177, 10, -4 }, { 53147, 10, -4 }, { 67368, 10, -4 }, { 75837, 10, -4 }, { 73568, 10, -4 }, { 67177, 10, -4 }, { 53163, 10, -4 }, { 8633, 10, -3 }, { 91672, 10, -4 }, { 77685, 10, -4 } }, y { { 8944, 10, -4 }, { -6934, 10, -4 }, { 36056, 10, -4 }, { -21934, 10, -4 }, { -6934, 10, -4 }, { 8944, 10, -4 }, { -9909, 10, -4 }, { -18569, 10, -4 }, { -11988, 10, -4 }, { -26001, 10, -4 }, { -26934, 10, -4 }, { -21934, 10, -4 }, { -36934, 10, -4 }, { -26934, 10, -4 }, { -41934, 10, -4 }, { -36934, 10, -4 }, { -11934, 10, -4 }, { -41934, 10, -4 }, { 3066, 10, -4 }, { 18455, 10, -4 }, { 18455, 10, -4 }, { 26545, 10, -4 }, { 26545, 10, -4 }, { 36056, 10, -4 }, { 41934, 10, -4 }, { -4013, 10, -4 }, { -7387, 10, -4 }, { -14925, 10, -4 }, { -23177, 10, -4 }, { -11988, 10, -4 }, { -5822, 10, -4 }, { -29645, 10, -4 }, { -3137, 10, -3 }, { -40034, 10, -4 }, { -23834, 10, -4 }, { -48134, 10, -4 }, { -47303, 10, -4 }, { -45034, 10, -4 }, { -36564, 10, -4 }, { -10034, 10, -4 }, { 23471, 10, -4 }, { 21529, 10, -4 }, { 37972, 10, -4 }, { 48134, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 6, 6, 11, 11, 12, 13, 14, 15, 20, 22, 23, 24 }, aid2 { 19, 21, 22, 25, 19, 20, 12, 13, 14, 15, 16, 16, 21, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 472, 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 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 4 }, { 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 0000000000000001F000001E04100000000C0CE5DE06B3D593C81448AC03AD72F40482F8A9672A 39098835BE6CD88E26BAE4FDBB8739A8ECC113D8E9E798D9439E08000200000200001000040000 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]-5-methyl-2-pyrrolidin-1-yl-ben zamide" }, { 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]-5-methyl-2-(1-pyrrolidinyl)b enzamide" }, { 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]-5-methyl-2-pyrr olidin-1-ylbenzamide" }, { 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]-5-methyl-2-pyrrolidin- 1-ylbenzamide" }, { 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]-5-methyl-2-pyrrolidin- 1-yl-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-[4-(2-furyl)thiazol-2-yl]-5-methyl-2-pyrrolidino-benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H19N3O2S/c1-13-6-7-16(22-8-2-3-9-22)14(11-13)1 8(23)21-19-20-15(12-25-19)17-5-4-10-24-17/h4-7,10-12H,2-3,8-9H2,1H3,(H,20,21,2 3)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYOANRYZVKLHCZ-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 { 39, 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 "353.11979803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.4" }, { 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(=C(C=C1)N2CCCC2)C(=O)NC3=NC(=CS3)C4=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 "CC1=CC(=C(C=C1)N2CCCC2)C(=O)NC3=NC(=CS3)C4=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 { 866, 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 "353.11979803" } }, count { heavy-atom 25, 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 } } }