PC-Compounds ::= { { id { id cid 3241723 }, 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 { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 9, 12, 15, 21, 16, 7, 19, 20, 8, 16, 33, 10, 11, 13, 14, 15, 17, 13, 27, 14, 28, 16, 18, 29, 30, 31, 32, 18, 34, 35, 36, 37, 38, 39, 40, 41, 22, 23, 24, 42, 25, 43, 26, 26, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 47752, 10, -4 }, { 45411, 10, -4 }, { 44131, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 4232, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 48198, 10, -4 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 2923, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 50009, 10, -4 }, { 45942, 10, -4 }, { 59954, 10, -4 }, { 51819, 10, -4 }, { 65832, 10, -4 }, { 61765, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 52505, 10, -4 }, { 53338, 10, -4 }, { 23291, 10, -4 }, { 28676, 10, -4 }, { 23334, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 39775, 10, -4 }, { 62476, 10, -4 }, { 71998, 10, -4 }, { 65409, 10, -4 } }, y { { 63533, 10, -4 }, { 2345, 10, -4 }, { 29081, 10, -4 }, { -18533, 10, -4 }, { -58533, 10, -4 }, { -18533, 10, -4 }, { -48533, 10, -4 }, { -28533, 10, -4 }, { 11856, 10, -4 }, { -43533, 10, -4 }, { -43533, 10, -4 }, { -3533, 10, -4 }, { -33533, 10, -4 }, { -33533, 10, -4 }, { 19946, 10, -4 }, { -13533, 10, -4 }, { 11856, 10, -4 }, { 2345, 10, -4 }, { -63533, 10, -4 }, { -63533, 10, -4 }, { 37172, 10, -4 }, { 46307, 10, -4 }, { 36126, 10, -4 }, { 54397, 10, -4 }, { 44216, 10, -4 }, { 53352, 10, -4 }, { -46633, 10, -4 }, { -46633, 10, -4 }, { -30433, 10, -4 }, { -30433, 10, -4 }, { 15486, 10, -4 }, { 23413, 10, -4 }, { -15433, 10, -4 }, { 16872, 10, -4 }, { 429, 10, -4 }, { -58163, 10, -4 }, { -66633, 10, -4 }, { -68902, 10, -4 }, { -68902, 10, -4 }, { -66633, 10, -4 }, { -58163, 10, -4 }, { 46955, 10, -4 }, { 30462, 10, -4 }, { 43568, 10, -4 }, { 58368, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 8, 9, 10, 11, 12, 17, 21, 21, 22, 23, 24, 25 }, aid2 { 9, 12, 10, 11, 13, 14, 17, 13, 14, 18, 18, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 454, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000001200000003060 0000000000000001D000001E0210000000080EA1902632C683C004408800A55250028208002527 00088801CE6EC80F2632C5B7BF873928E4D411DAE987987F0E6000008001000000000001000200 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(3-chlorophenoxy)methyl]-N-[4-(dimethylamino)phenyl]fur an-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(3-chlorophenoxy)methyl]-N-[4-(dimethylamino)phenyl]-2- furancarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(3-chlorophenoxy)methyl]-N-[4-(dimethylamino)phe nyl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(3-chlorophenoxy)methyl]-N-[4-(dimethylamino)phenyl]fur an-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(3-chloranylphenoxy)methyl]-N-[4-(dimethylamino)phenyl] furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-[(3-chlorophenoxy)methyl]-N-[4-(dimethylamino)phenyl]-2- furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H19ClN2O3/c1-23(2)16-8-6-15(7-9-16)22-20(24)19 -11-10-18(26-19)13-25-17-5-3-4-14(21)12-17/h3-12H,13H2,1-2H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BZEQRMREWARERO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.1084202" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H19ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)COC3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)COC3=CC(=CC=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 547, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.1084202" } }, count { heavy-atom 26, 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 } } }