PC-Compounds ::= { { id { id cid 71495905 }, 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 }, element { se, se, o, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 19, 20, 21, 21, 22, 22, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 2, 17, 18, 19, 29, 20, 30, 23, 31, 24, 32, 13, 25, 14, 26, 17, 25, 18, 26, 13, 15, 17, 14, 16, 18, 21, 22, 19, 33, 20, 34, 23, 24, 23, 35, 24, 36, 27, 28, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 63406, 10, -4 }, { 54804, 10, -4 }, { 98211, 10, -4 }, { 2, 10, 0 }, { 98211, 10, -4 }, { 2, 10, 0 }, { 63291, 10, -4 }, { 5492, 10, -3 }, { 5423, 10, -3 }, { 63981, 10, -4 }, { 7223, 10, -3 }, { 45981, 10, -4 }, { 7223, 10, -3 }, { 45981, 10, -4 }, { 8089, 10, -3 }, { 3732, 10, -3 }, { 63291, 10, -4 }, { 5492, 10, -3 }, { 89551, 10, -4 }, { 2866, 10, -3 }, { 8089, 10, -3 }, { 3732, 10, -3 }, { 89551, 10, -4 }, { 2866, 10, -3 }, { 5423, 10, -3 }, { 63981, 10, -4 }, { 45589, 10, -4 }, { 72622, 10, -4 }, { 106871, 10, -4 }, { 2, 10, 0 }, { 98211, 10, -4 }, { 2, 10, 0 }, { 8089, 10, -3 }, { 3732, 10, -3 }, { 8089, 10, -3 }, { 3732, 10, -3 }, { 42468, 10, -4 }, { 40232, 10, -4 }, { 4871, 10, -3 }, { 75742, 10, -4 }, { 77979, 10, -4 }, { 69501, 10, -4 }, { 103771, 10, -4 }, { 112241, 10, -4 }, { 109971, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 92011, 10, -4 }, { 98211, 10, -4 }, { 104411, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -255, 10, -3 }, { 255, 10, -3 }, { -12896, 10, -4 }, { 12896, 10, -4 }, { -32896, 10, -4 }, { 32896, 10, -4 }, { -33242, 10, -4 }, { 33242, 10, -4 }, { -17688, 10, -4 }, { 17688, 10, -4 }, { -17896, 10, -4 }, { 17896, 10, -4 }, { -27896, 10, -4 }, { 27896, 10, -4 }, { -12896, 10, -4 }, { 12896, 10, -4 }, { -12549, 10, -4 }, { 12549, 10, -4 }, { -17896, 10, -4 }, { 17896, 10, -4 }, { -32896, 10, -4 }, { 32896, 10, -4 }, { -27896, 10, -4 }, { 27896, 10, -4 }, { -28104, 10, -4 }, { 28104, 10, -4 }, { -33137, 10, -4 }, { 33137, 10, -4 }, { -17896, 10, -4 }, { 2896, 10, -4 }, { -42896, 10, -4 }, { 42896, 10, -4 }, { -6696, 10, -4 }, { 6696, 10, -4 }, { -39096, 10, -4 }, { 39096, 10, -4 }, { -2778, 10, -3 }, { -36258, 10, -4 }, { -38495, 10, -4 }, { 2778, 10, -3 }, { 36258, 10, -4 }, { 38495, 10, -4 }, { -23265, 10, -4 }, { -20996, 10, -4 }, { -12526, 10, -4 }, { 2896, 10, -4 }, { -3304, 10, -4 }, { 2896, 10, -4 }, { -42896, 10, -4 }, { -49096, 10, -4 }, { -42896, 10, -4 }, { 42896, 10, -4 }, { 49096, 10, -4 }, { 42896, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 16, 19, 20, 21, 22 }, aid2 { 13, 25, 14, 26, 17, 25, 18, 26, 13, 15, 17, 14, 16, 18, 21, 22, 19, 20, 23, 24, 23, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 558, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8000000000020000000000000000000000000003C78 81000000000000B1FE00001E00800000000C0C819F0233D6F6081400A003266264008288292122 A001982036EC988D2EA2C4F8DB84342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6,7-dimethoxy-2-methyl-quinazolin-4-yl)diselanyl]-6,7- dimethoxy-2-methyl-quinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6,7-dimethoxy-2-methyl-4-quinazolinyl)diselanyl]-6,7-d imethoxy-2-methylquinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)diselanyl]-6,7-d imethoxy-2-methylquinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)diselanyl]-6,7-d imethoxy-2-methylquinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6,7-dimethoxy-2-methyl-quinazolin-4-yl)diselanyl]-6,7- dimethoxy-2-methyl-quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(6,7-dimethoxy-2-methyl-quinazolin-4-yl)diselanyl]-6,7- dimethoxy-2-methyl-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H22N4O4Se2/c1-11-23-15-9-19(29-5)17(27-3)7-13( 15)21(25-11)31-32-22-14-8-18(28-4)20(30-6)10-16(14)24-12(2)26-22/h7-10H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZVNTUGOXKZDCMZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.99715" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H22N4O4Se2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "564.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC(=C(C=C2C(=N1)[Se][Se]C3=NC(=NC4=CC(=C(C=C43)OC) OC)C)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC(=C(C=C2C(=N1)[Se][Se]C3=NC(=NC4=CC(=C(C=C43)OC) OC)C)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 885, 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 "565.99715" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }