PC-Compounds ::= { { id { id cid 53383172 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 11, 12, 22, 35, 27, 36, 8, 10, 12, 11, 18, 38, 13, 14, 9, 11, 37, 15, 16, 13, 17, 14, 19, 22, 24, 39, 25, 40, 23, 41, 20, 21, 26, 42, 28, 30, 29, 31, 32, 26, 43, 27, 44, 27, 45, 46, 33, 47, 33, 48, 49, 50, 51, 52, 53, 54, 34, 55, 56, 35, 57, 58, 59, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 37, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 37041, 10, -4 }, { 3732, 10, -3 }, { 37041, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81097, 10, -4 }, { 2, 10, 0 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 89282, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 22623, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 22623, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 82386, 10, -4 }, { 14631, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 } }, y { { -3512, 10, -4 }, { 6488, 10, -4 }, { 36433, 10, -4 }, { -23512, 10, -4 }, { 6488, 10, -4 }, { -18512, 10, -4 }, { 26488, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { 21488, 10, -4 }, { 21488, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { 6141, 10, -4 }, { -23512, 10, -4 }, { 26834, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { 26488, 10, -4 }, { 1128, 10, -3 }, { -8512, 10, -4 }, { -23512, 10, -4 }, { 21696, 10, -4 }, { -18512, 10, -4 }, { -23512, 10, -4 }, { -38512, 10, -4 }, { -8512, 10, -4 }, { -38512, 10, -4 }, { 2242, 10, -3 }, { -33512, 10, -4 }, { 29852, 10, -4 }, { 38512, 10, -4 }, { -33512, 10, -4 }, { -412, 10, -4 }, { -21612, 10, -4 }, { 2688, 10, -4 }, { -21612, 10, -4 }, { -58, 10, -4 }, { 33034, 10, -4 }, { 8159, 10, -4 }, { -5412, 10, -4 }, { -29712, 10, -4 }, { 24817, 10, -4 }, { -20412, 10, -4 }, { -44712, 10, -4 }, { -8512, 10, -4 }, { -2312, 10, -4 }, { -8512, 10, -4 }, { -43882, 10, -4 }, { -41612, 10, -4 }, { -33143, 10, -4 }, { 16356, 10, -4 }, { -36612, 10, -4 }, { 29204, 10, -4 }, { 44176, 10, -4 }, { -33512, 10, -4 }, { -39712, 10, -4 }, { -33512, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 7, 7, 8, 9, 9, 10, 10, 12, 13, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 28, 29, 32, 34 }, aid2 { 22, 35, 10, 12, 13, 14, 11, 15, 16, 13, 17, 14, 19, 24, 25, 23, 20, 21, 26, 28, 29, 32, 26, 27, 27, 33, 33, 34, 35 } } } } } }, 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 { 813, 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001200000003060 C100000000000081D400001E00100000000C2CE1980632C683C00440A803AD72D4048208002522 00088801AE7CD80C66BECCB5BB963928E6F611C8E98798D8C38E20000200000200204000040000 040040000000000000'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-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-y l]-2-(4-methoxyphenyl)acetamide" }, { 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-(2,6-dimethylphenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalin yl]-2-(4-methoxyphenyl)acetamide" }, { 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-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquino xalin-1-yl]-2-(4-methoxyphenyl)acetamide" }, { 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-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1 -yl]-2-(4-methoxyphenyl)acetamide" }, { 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-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-q uinoxalin-1-yl]-2-(4-methoxyphenyl)ethanamide" }, { 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-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1- yl]-2-(4-methoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H25N3O4/c1-18-8-6-9-19(2)25(18)31-28(33)27(20- 13-15-21(35-3)16-14-20)32-23-11-5-4-10-22(23)30-26(29(32)34)24-12-7-17-36-24/h 4-17,27H,1-3H3,(H,31,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SEOLOZOFOHMNKW-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 { 52, 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 "479.18450629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H25N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)OC)N3C4=CC=CC=C4N=C( C3=O)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)OC)N3C4=CC=CC=C4N=C( C3=O)C5=CC=CO5" }, { 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 { 841, 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 "479.18450629" } }, count { heavy-atom 36, 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 } } }