PC-Compounds ::= { { id { id cid 53383336 }, 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 }, 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, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 15, 18, 27, 33, 8, 15, 46, 14, 17, 18, 19, 22, 34, 9, 10, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 13, 42, 43, 44, 45, 15, 16, 47, 20, 21, 19, 23, 22, 24, 25, 48, 26, 49, 27, 28, 50, 30, 51, 29, 52, 29, 53, 31, 30, 54, 34, 55, 32, 56, 33, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 16, below 47, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 37041, 10, -4 }, { 37041, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 80622, 10, -4 }, { 27981, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 5135, 10, -3 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 82386, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 } }, y { { -3512, 10, -4 }, { 6488, 10, -4 }, { 36433, 10, -4 }, { -18512, 10, -4 }, { 6488, 10, -4 }, { 26488, 10, -4 }, { -28512, 10, -4 }, { -23512, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { -23512, 10, -4 }, { -38512, 10, -4 }, { -33512, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { 11488, 10, -4 }, { 21488, 10, -4 }, { -18512, 10, -4 }, { -3512, 10, -4 }, { 21488, 10, -4 }, { 6141, 10, -4 }, { 26834, 10, -4 }, { -23512, 10, -4 }, { -8512, 10, -4 }, { 26488, 10, -4 }, { 1128, 10, -3 }, { -18512, 10, -4 }, { 21696, 10, -4 }, { 2242, 10, -3 }, { 29852, 10, -4 }, { 38512, 10, -4 }, { -23512, 10, -4 }, { -17312, 10, -4 }, { -13763, 10, -4 }, { -13763, 10, -4 }, { -39338, 10, -4 }, { -32436, 10, -4 }, { -17686, 10, -4 }, { -24589, 10, -4 }, { -43262, 10, -4 }, { -43262, 10, -4 }, { -32436, 10, -4 }, { -39338, 10, -4 }, { -21612, 10, -4 }, { -412, 10, -4 }, { -21612, 10, -4 }, { 2688, 10, -4 }, { -58, 10, -4 }, { 33034, 10, -4 }, { -29712, 10, -4 }, { -5412, 10, -4 }, { 8159, 10, -4 }, { 24817, 10, -4 }, { 16356, 10, -4 }, { 29204, 10, -4 }, { 44176, 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 }, aid1 { 3, 3, 5, 5, 6, 6, 14, 16, 16, 17, 17, 18, 19, 20, 21, 23, 24, 25, 26, 27, 28, 31, 32 }, aid2 { 27, 33, 17, 18, 19, 22, 15, 20, 21, 19, 23, 22, 24, 25, 26, 28, 30, 29, 29, 31, 30, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 834, 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 '00000371E07BB0000000000000000000000000000001200000003060 C100000000000081D000001E00100000000C2CE1980630C483C00440B807AD72D404A208002522 00088881AE7CD80CE6BECCB5BB963928E6F611C8E98F98C8C08E40000000000000208000000000 000040000000000000'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 "2-(4-cyanophenyl)-N-cyclohexyl-2-[3-(2-furyl)-2-oxo-quinox alin-1-yl]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 "2-(4-cyanophenyl)-N-cyclohexyl-2-[3-(2-furanyl)-2-oxo-1-qu inoxalinyl]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 "2-(4-cyanophenyl)-N-cyclohexyl-2-[3-(furan-2-yl)-2- oxoquinoxalin-1-yl]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 "2-(4-cyanophenyl)-N-cyclohexyl-2-[3-(furan-2-yl)-2-oxoquin oxalin-1-yl]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 "2-(4-cyanophenyl)-N-cyclohexyl-2-[3-(furan-2-yl)-2-oxidany lidene-quinoxalin-1-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 "2-(4-cyanophenyl)-N-cyclohexyl-2-[3-(2-furyl)-2-keto-quino xalin-1-yl]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/C27H24N4O3/c28-17-18-12-14-19(15-13-18)25(26(32)2 9-20-7-2-1-3-8-20)31-22-10-5-4-9-21(22)30-24(27(31)33)23-11-6-16-34-23/h4-6,9- 16,20,25H,1-3,7-8H2,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YOAANBDASGUWPW-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 { 45, 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 "452.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)C#N)N3C4=CC=CC=C4N=C(C3=O)C 5=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 "C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)C#N)N3C4=CC=CC=C4N=C(C3=O)C 5=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 { 987, 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 "452.18484064" } }, count { heavy-atom 34, 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 } } }