PC-Compounds ::= { { id { id cid 53383165 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 13, 14, 29, 33, 30, 34, 22, 37, 28, 38, 10, 11, 14, 13, 20, 43, 15, 16, 12, 13, 39, 15, 17, 18, 19, 16, 21, 22, 23, 40, 24, 41, 25, 42, 27, 31, 26, 44, 35, 26, 45, 28, 46, 28, 47, 48, 29, 49, 30, 32, 32, 50, 51, 34, 52, 53, 54, 55, 36, 56, 37, 57, 58, 59, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 13, below 39, 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 { { 46501, 10, -4 }, { 81142, 10, -4 }, { 38001, 10, -4 }, { 2008, 10, -3 }, { 82187, 10, -4 }, { 98462, 10, -4 }, { 63821, 10, -4 }, { 55161, 10, -4 }, { 63821, 10, -4 }, { 63821, 10, -4 }, { 55161, 10, -4 }, { 72482, 10, -4 }, { 55161, 10, -4 }, { 72482, 10, -4 }, { 55161, 10, -4 }, { 72482, 10, -4 }, { 46222, 10, -4 }, { 72482, 10, -4 }, { 81142, 10, -4 }, { 46501, 10, -4 }, { 46222, 10, -4 }, { 81142, 10, -4 }, { 37161, 10, -4 }, { 81142, 10, -4 }, { 89802, 10, -4 }, { 37161, 10, -4 }, { 46501, 10, -4 }, { 89802, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 29021, 10, -4 }, { 2, 10, 0 }, { 90277, 10, -4 }, { 96969, 10, -4 }, { 91969, 10, -4 }, { 98462, 10, -4 }, { 58452, 10, -4 }, { 46293, 10, -4 }, { 67112, 10, -4 }, { 81142, 10, -4 }, { 6053, 10, -3 }, { 46293, 10, -4 }, { 31804, 10, -4 }, { 81142, 10, -4 }, { 95172, 10, -4 }, { 31804, 10, -4 }, { 5187, 10, -3 }, { 37841, 10, -4 }, { 23811, 10, -4 }, { 25048, 10, -4 }, { 3303, 10, -3 }, { 139, 10, -2 }, { 17864, 10, -4 }, { 91566, 10, -4 }, { 103135, 10, -4 }, { 9449, 10, -3 }, { 92262, 10, -4 }, { 98462, 10, -4 }, { 104662, 10, -4 } }, y { { 4334, 10, -4 }, { 14334, 10, -4 }, { -41081, 10, -4 }, { -30734, 10, -4 }, { 44279, 10, -4 }, { -15666, 10, -4 }, { 14334, 10, -4 }, { -10666, 10, -4 }, { 34334, 10, -4 }, { 4334, 10, -4 }, { 19334, 10, -4 }, { -666, 10, -4 }, { -666, 10, -4 }, { 19334, 10, -4 }, { 29334, 10, -4 }, { 29334, 10, -4 }, { 13988, 10, -4 }, { -10666, 10, -4 }, { 4334, 10, -4 }, { -15666, 10, -4 }, { 34681, 10, -4 }, { 34334, 10, -4 }, { 19126, 10, -4 }, { -15666, 10, -4 }, { -666, 10, -4 }, { 29542, 10, -4 }, { -25666, 10, -4 }, { -10666, 10, -4 }, { -30666, 10, -4 }, { -25666, 10, -4 }, { -10666, 10, -4 }, { -15666, 10, -4 }, { -46358, 10, -4 }, { -4115, 10, -3 }, { 30267, 10, -4 }, { 37698, 10, -4 }, { 46358, 10, -4 }, { -25666, 10, -4 }, { 7434, 10, -4 }, { 7788, 10, -4 }, { -13766, 10, -4 }, { 10534, 10, -4 }, { -13766, 10, -4 }, { 4088, 10, -3 }, { 16005, 10, -4 }, { -21866, 10, -4 }, { 2434, 10, -4 }, { 32663, 10, -4 }, { -28766, 10, -4 }, { -4466, 10, -4 }, { -12566, 10, -4 }, { -51118, 10, -4 }, { -51087, 10, -4 }, { -40042, 10, -4 }, { -46971, 10, -4 }, { 24202, 10, -4 }, { 3705, 10, -3 }, { 52022, 10, -4 }, { -25666, 10, -4 }, { -31866, 10, -4 }, { -25666, 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 { 5, 5, 7, 7, 9, 9, 10, 11, 11, 12, 12, 14, 15, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 27, 29, 30, 31, 35, 36 }, aid2 { 22, 37, 11, 14, 15, 16, 13, 15, 17, 18, 19, 16, 21, 23, 24, 25, 27, 31, 26, 35, 26, 28, 28, 29, 30, 32, 32, 36, 37 } } } } } }, 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 { 89, 10, 1 } }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001200000003460 C102000000000091D400001E00100000000C2CE1980632C683C00440A803AD72D4048208002522 00088801AEFCD80D66BECCB5BB96392AE6F619CAE987B8D8838E20400002000040204080000400 008040000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-furyl)-2-oxo- quinoxalin-1-yl]-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-furanyl)-2-ox o-1-quinoxalinyl]-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(furan-2- yl)-2-oxoquinoxalin-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(furan-2-yl)-2-o xoquinoxalin-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(furan-2-yl)-2-o xidanylidene-quinoxalin-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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/C29H23N3O6/c1-35-20-11-8-18(9-12-20)27(28(33)30-1 9-10-13-23-25(17-19)38-16-15-37-23)32-22-6-3-2-5-21(22)31-26(29(32)34)24-7-4-1 4-36-24/h2-14,17,27H,15-16H2,1H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DHFYOKSFSFVCLE-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 { 42, 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 "509.15868546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H23N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C(C(=O)NC2=CC3=C(C=C2)OCCO3)N4C5=CC=CC=C5N= C(C4=O)C6=CC=CO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C(C(=O)NC2=CC3=C(C=C2)OCCO3)N4C5=CC=CC=C5N= C(C4=O)C6=CC=CO6" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.15868546" } }, count { heavy-atom 38, 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 } } }