PC-Compounds ::= { { id { id cid 53383174 }, 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, 62 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 11, 13, 23, 38, 8, 10, 13, 11, 19, 41, 14, 16, 17, 22, 9, 11, 39, 12, 15, 14, 18, 17, 20, 16, 21, 22, 40, 23, 27, 26, 42, 24, 25, 29, 43, 28, 44, 45, 35, 31, 33, 32, 34, 28, 46, 30, 47, 48, 30, 49, 50, 36, 51, 36, 52, 53, 54, 55, 56, 57, 58, 37, 59, 60, 38, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, 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, 62 }, conformers { { x { { 41267, 10, -4 }, { 75908, 10, -4 }, { 76953, 10, -4 }, { 58588, 10, -4 }, { 48192, 10, -4 }, { 58588, 10, -4 }, { 86778, 10, -4 }, { 58588, 10, -4 }, { 67984, 10, -4 }, { 49927, 10, -4 }, { 49927, 10, -4 }, { 69721, 10, -4 }, { 67248, 10, -4 }, { 49927, 10, -4 }, { 75645, 10, -4 }, { 67248, 10, -4 }, { 79118, 10, -4 }, { 40988, 10, -4 }, { 38794, 10, -4 }, { 6164, 10, -3 }, { 40988, 10, -4 }, { 85042, 10, -4 }, { 75908, 10, -4 }, { 37058, 10, -4 }, { 31133, 10, -4 }, { 31927, 10, -4 }, { 81085, 10, -4 }, { 31927, 10, -4 }, { 6337, 10, -3 }, { 73157, 10, -4 }, { 27661, 10, -4 }, { 21736, 10, -4 }, { 44719, 10, -4 }, { 3287, 10, -3 }, { 85044, 10, -4 }, { 2, 10, 0 }, { 91735, 10, -4 }, { 86735, 10, -4 }, { 53218, 10, -4 }, { 74568, 10, -4 }, { 5294, 10, -3 }, { 4106, 10, -3 }, { 55839, 10, -4 }, { 4106, 10, -3 }, { 89791, 10, -4 }, { 2657, 10, -3 }, { 86935, 10, -4 }, { 2657, 10, -3 }, { 58605, 10, -4 }, { 74257, 10, -4 }, { 26584, 10, -4 }, { 16987, 10, -4 }, { 40734, 10, -4 }, { 49468, 10, -4 }, { 48704, 10, -4 }, { 38976, 10, -4 }, { 33947, 10, -4 }, { 26764, 10, -4 }, { 86332, 10, -4 }, { 14174, 10, -4 }, { 97901, 10, -4 }, { 89257, 10, -4 } }, y { { -374, 10, -3 }, { 626, 10, -3 }, { 36205, 10, -4 }, { 626, 10, -3 }, { -18588, 10, -4 }, { 2626, 10, -3 }, { -14001, 10, -4 }, { -374, 10, -3 }, { -716, 10, -3 }, { 1126, 10, -3 }, { -874, 10, -3 }, { -17008, 10, -4 }, { 1126, 10, -3 }, { 2126, 10, -3 }, { -732, 10, -4 }, { 2126, 10, -3 }, { -20428, 10, -4 }, { 5913, 10, -4 }, { -22008, 10, -4 }, { -2358, 10, -3 }, { 26607, 10, -4 }, { -4152, 10, -4 }, { 2626, 10, -3 }, { -31857, 10, -4 }, { -1558, 10, -3 }, { 11052, 10, -4 }, { -30657, 10, -4 }, { 21468, 10, -4 }, { -33851, 10, -4 }, { -37414, 10, -4 }, { -35277, 10, -4 }, { -19, 10, -1 }, { -38284, 10, -4 }, { -5731, 10, -4 }, { 22193, 10, -4 }, { -28849, 10, -4 }, { 29624, 10, -4 }, { 38284, 10, -4 }, { -64, 10, -3 }, { 5374, 10, -4 }, { -22573, 10, -4 }, { -286, 10, -4 }, { -21392, 10, -4 }, { 32806, 10, -4 }, { -167, 10, -4 }, { 7931, 10, -4 }, { -3271, 10, -3 }, { 24589, 10, -4 }, { -37818, 10, -4 }, { -43516, 10, -4 }, { -41383, 10, -4 }, { -15015, 10, -4 }, { -43034, 10, -4 }, { -4227, 10, -3 }, { -33535, 10, -4 }, { -6808, 10, -4 }, { 374, 10, -4 }, { -4655, 10, -4 }, { 16128, 10, -4 }, { -30969, 10, -4 }, { 28976, 10, -4 }, { 43948, 10, -4 } }, style { annotation { aromatic, aromatic, 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, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 17, 18, 19, 19, 20, 21, 23, 24, 25, 26, 27, 29, 31, 32, 35, 37 }, aid2 { 23, 38, 10, 13, 14, 16, 17, 22, 11, 12, 15, 14, 18, 17, 20, 16, 21, 22, 27, 26, 24, 25, 29, 28, 35, 31, 32, 28, 30, 30, 36, 36, 37, 38 } } } } } }, 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 { 898, 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001200000003C60 C1020000000000B1FC00001E00100000000C2CE19E063EC4F3C81440A803BD77D4048288203522 2008D821BE7CD80C66FECCB5BB963928E6F611C8E98798C9C09E80000200000200200000040000 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-quinolyl)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-quinolinyl)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-quinolin-4-ylacetamide" }, { 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-quinolin-4-ylacetamide" }, { 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-quinolin-4-yl-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-quinolyl)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/C31H24N4O3/c1-19-9-7-10-20(2)27(19)34-30(36)29(22 -16-17-32-23-12-4-3-11-21(22)23)35-25-14-6-5-13-24(25)33-28(31(35)37)26-15-8-1 8-38-26/h3-18,29H,1-2H3,(H,34,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BIUJNTWIIOCQHK-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 { 55, 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 "500.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.5" }, { 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=NC3=CC=CC=C23)N4C5=CC=CC=C5 N=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 "CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=NC3=CC=CC=C23)N4C5=CC=CC=C5 N=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 { 878, 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 "500.18484064" } }, 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 } } }