PC-Compounds ::= { { id { id cid 69366617 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 24, 16, 25, 7, 11, 12, 7, 8, 27, 11, 20, 13, 20, 10, 26, 9, 14, 11, 13, 15, 28, 29, 18, 19, 17, 16, 30, 31, 32, 17, 33, 21, 34, 22, 35, 36, 23, 37, 23, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 4, bottom 10, below 26, 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 }, conformers { { x { { 28718, 10, -4 }, { 2856, 10, -3 }, { 6374, 10, -3 }, { 46419, 10, -4 }, { 72334, 10, -4 }, { 64011, 10, -4 }, { 5508, 10, -3 }, { 46419, 10, -4 }, { 5508, 10, -3 }, { 5508, 10, -3 }, { 6374, 10, -3 }, { 724, 10, -2 }, { 5524, 10, -3 }, { 37319, 10, -4 }, { 46419, 10, -4 }, { 37239, 10, -4 }, { 4626, 10, -3 }, { 724, 10, -2 }, { 8106, 10, -3 }, { 72469, 10, -4 }, { 8106, 10, -3 }, { 89721, 10, -4 }, { 89721, 10, -4 }, { 2, 10, 0 }, { 28521, 10, -4 }, { 60449, 10, -4 }, { 4105, 10, -3 }, { 61185, 10, -4 }, { 572, 10, -2 }, { 49519, 10, -4 }, { 4105, 10, -3 }, { 43319, 10, -4 }, { 46284, 10, -4 }, { 67031, 10, -4 }, { 8106, 10, -3 }, { 77898, 10, -4 }, { 8106, 10, -3 }, { 9509, 10, -3 }, { 9509, 10, -3 }, { 16962, 10, -4 }, { 14595, 10, -4 }, { 23038, 10, -4 }, { 22321, 10, -4 }, { 28497, 10, -4 }, { 34721, 10, -4 } }, y { { 257, 10, -4 }, { -20226, 10, -4 }, { 10226, 10, -4 }, { 10226, 10, -4 }, { -4722, 10, -4 }, { -19817, 10, -4 }, { 15226, 10, -4 }, { 225, 10, -4 }, { -4775, 10, -4 }, { 25226, 10, -4 }, { 225, 10, -4 }, { 15226, 10, -4 }, { -1519, 10, -3 }, { -4843, 10, -4 }, { 30226, 10, -4 }, { -15259, 10, -4 }, { -20467, 10, -4 }, { 25226, 10, -4 }, { 10226, 10, -4 }, { -14638, 10, -4 }, { 30226, 10, -4 }, { 15226, 10, -4 }, { 25226, 10, -4 }, { -4643, 10, -4 }, { -30226, 10, -4 }, { 18326, 10, -4 }, { 13325, 10, -4 }, { 24149, 10, -4 }, { 31052, 10, -4 }, { 35595, 10, -4 }, { 33326, 10, -4 }, { 24856, 10, -4 }, { -26667, 10, -4 }, { 28326, 10, -4 }, { 4025, 10, -4 }, { -17632, 10, -4 }, { 36426, 10, -4 }, { 12126, 10, -4 }, { 28326, 10, -4 }, { 762, 10, -4 }, { -768, 10, -3 }, { -10048, 10, -4 }, { -30202, 10, -4 }, { -36425, 10, -4 }, { -30249, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 9, 9, 12, 12, 13, 14, 16, 18, 19, 21, 22 }, aid2 { 11, 20, 13, 20, 10, 9, 14, 11, 13, 18, 19, 17, 16, 17, 21, 22, 23, 23 } } } } } }, 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 { 445, 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 6 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19E0637F6F7C81400A003266364008288293122 A009D8A03FEC988F2E62C4F9DB85342A6ED01BDAE827B0D0130E20400102040250004080020408 04A000000000000000'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 "7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7 .3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene" }, { 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 "7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7 .3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene" }, { 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 "7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7 .3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene" }, { 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 "7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7 .3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene" }, { 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 "7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7 .3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene" }, { 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 "7-ethyl-10,11-dimethoxy-6-phenyl-2,4,6,8-tetrazatricyclo[7 .3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H20N4O2/c1-4-15-22-17-16-13(10-14(24-2)18(17)2 5-3)20-11-21-19(16)23(15)12-8-6-5-7-9-12/h5-11,15,22H,4H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTPVPHAWUZEBGT-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 { 43, 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 "336.15862589" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC=CC=C4" }, { 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 { 595, 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 "336.15862589" } }, count { heavy-atom 25, 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 } } }