PC-Compounds ::= { { id { id cid 3135024 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 10, 21, 12, 19, 29, 18, 8, 12, 34, 14, 18, 39, 8, 9, 30, 31, 32, 33, 10, 11, 13, 15, 35, 14, 16, 36, 17, 16, 37, 38, 19, 40, 20, 22, 23, 24, 41, 42, 43, 25, 44, 26, 45, 27, 46, 29, 49, 28, 47, 28, 48, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 12, right 17, rtop 19, rbottom 40, parity any, type planar } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 71962, 10, -4 }, { 46551, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 62731, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 59641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 49641, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68628, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 63285, 10, -4 }, { 111972, 10, -4 }, { 45997, 10, -4 } }, y { { -25194, 10, -4 }, { -194, 10, -4 }, { 35684, 10, -4 }, { 4806, 10, -4 }, { -194, 10, -4 }, { 19806, 10, -4 }, { -15194, 10, -4 }, { -10194, 10, -4 }, { -25194, 10, -4 }, { -30194, 10, -4 }, { -30194, 10, -4 }, { 4806, 10, -4 }, { -40194, 10, -4 }, { 14806, 10, -4 }, { -40194, 10, -4 }, { -45194, 10, -4 }, { 19806, 10, -4 }, { 14806, 10, -4 }, { 29806, 10, -4 }, { 19806, 10, -4 }, { -30194, 10, -4 }, { 35684, 10, -4 }, { 29806, 10, -4 }, { 14806, 10, -4 }, { 45194, 10, -4 }, { 34806, 10, -4 }, { 19806, 10, -4 }, { 29806, 10, -4 }, { 45194, 10, -4 }, { -9368, 10, -4 }, { -16271, 10, -4 }, { -1602, 10, -3 }, { -9118, 10, -4 }, { 2906, 10, -4 }, { -27094, 10, -4 }, { -43294, 10, -4 }, { -43294, 10, -4 }, { -51394, 10, -4 }, { 26006, 10, -4 }, { 16706, 10, -4 }, { -24825, 10, -4 }, { -33294, 10, -4 }, { -35564, 10, -4 }, { 33768, 10, -4 }, { 32906, 10, -4 }, { 8606, 10, -4 }, { 41006, 10, -4 }, { 16706, 10, -4 }, { 5021, 10, -3 }, { 32906, 10, -4 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 10, 11, 13, 14, 15, 19, 20, 20, 22, 23, 24, 25, 26, 27 }, aid2 { 19, 29, 10, 11, 13, 15, 16, 17, 16, 22, 23, 24, 25, 26, 27, 29, 28, 28 } } } } } }, 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 { 571, 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 2 }, { 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 8 }, { 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 '00000371E07B38000000000000000000000000000001200000003060 0000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422 000888818E0CC80C663284B53B963928E4D61188A9C7B8C8A08E00000000000800000000000000 100000000000000000'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 "N-[2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vinyl] benzamide" }, { 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 "N-[1-(2-furanyl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxopr op-1-en-2-yl]benzamide" }, { 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 "N-[1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino] -3-oxoprop-1-en-2-yl]benzamide" }, { 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 "N-[1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxop rop-1-en-2-yl]benzamide" }, { 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 "N-[1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxid anylidene-prop-1-en-2-yl]benzamide" }, { 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 "N-[2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vinyl] benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22N2O4/c1-28-21-12-6-5-8-17(21)13-14-24-23(27 )20(16-19-11-7-15-29-19)25-22(26)18-9-3-2-4-10-18/h2-12,15-16H,13-14H2,1H3,(H, 24,27)(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CGWOJIGXPHSRQA-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 { 37, 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 "390.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3" }, { 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 { 806, 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 "390.15795719" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }