PC-Compounds ::= { { id { id cid 3135022 }, 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, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 16, 29, 12, 19, 28, 18, 8, 12, 34, 13, 18, 39, 8, 9, 30, 31, 32, 33, 10, 11, 14, 35, 15, 36, 13, 17, 16, 37, 16, 38, 19, 40, 20, 21, 22, 23, 26, 41, 24, 42, 25, 43, 27, 44, 27, 45, 28, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, 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 }, { 54641, 10, -4 }, { 2923, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45411, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 4232, 10, -3 }, { 89282, 10, -4 }, { 3232, 10, -3 }, { 2, 10, 0 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 51307, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 45965, 10, -4 }, { 94651, 10, -4 }, { 28676, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -47694, 10, -4 }, { 7306, 10, -4 }, { 43184, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 27306, 10, -4 }, { -7694, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -22694, 10, -4 }, { -22694, 10, -4 }, { 12306, 10, -4 }, { 22306, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { 27306, 10, -4 }, { 22306, 10, -4 }, { 37306, 10, -4 }, { 27306, 10, -4 }, { 43184, 10, -4 }, { 37306, 10, -4 }, { 22306, 10, -4 }, { 42306, 10, -4 }, { 27306, 10, -4 }, { 52694, 10, -4 }, { 37306, 10, -4 }, { 52694, 10, -4 }, { -52694, 10, -4 }, { -1868, 10, -4 }, { -8771, 10, -4 }, { -852, 10, -3 }, { -1618, 10, -4 }, { 10406, 10, -4 }, { -19594, 10, -4 }, { -19594, 10, -4 }, { -35794, 10, -4 }, { -35794, 10, -4 }, { 33506, 10, -4 }, { 24206, 10, -4 }, { 41268, 10, -4 }, { 40406, 10, -4 }, { 16106, 10, -4 }, { 48506, 10, -4 }, { 24206, 10, -4 }, { 5771, 10, -3 }, { 40406, 10, -4 }, { 5771, 10, -3 }, { -47325, 10, -4 }, { -55794, 10, -4 }, { -58064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 10, 11, 13, 14, 15, 19, 20, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 19, 28, 10, 11, 14, 15, 17, 16, 16, 21, 22, 23, 26, 24, 25, 27, 27, 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 { 563, 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 000888818E0CC80C663284B53B963928E4D61188A9C798C8808E20000000000000004000000000 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 "N-[2-(2-furyl)-1-[2-(4-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-(4-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-(4-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-(4-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-(4-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-(4-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/c1-28-19-11-9-17(10-12-19)13-14-24-23( 27)21(16-20-8-5-15-29-20)25-22(26)18-6-3-2-4-7-18/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 "KVTPGALDBNFIJS-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=C(C=C1)CCNC(=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=C(C=C1)CCNC(=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 } } }