PC-Compounds ::= { { id { id cid 70310412 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 43, 24, 27, 22, 44, 26, 28, 10, 11, 14, 9, 12, 36, 14, 25, 18, 25, 10, 13, 29, 30, 31, 12, 32, 33, 34, 35, 16, 17, 15, 18, 19, 20, 37, 21, 38, 23, 24, 39, 22, 22, 40, 26, 41, 26, 42, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 29, 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 }, conformers { { x { { 25405, 10, -4 }, { 34072, 10, -4 }, { 25174, 10, -4 }, { 34072, 10, -4 }, { 68877, 10, -4 }, { 68645, 10, -4 }, { 78053, 10, -4 }, { 68992, 10, -4 }, { 60043, 10, -4 }, { 60159, 10, -4 }, { 77478, 10, -4 }, { 77363, 10, -4 }, { 51326, 10, -4 }, { 68992, 10, -4 }, { 60053, 10, -4 }, { 42724, 10, -4 }, { 5121, 10, -3 }, { 60053, 10, -4 }, { 51393, 10, -4 }, { 34007, 10, -4 }, { 42493, 10, -4 }, { 33891, 10, -4 }, { 51393, 10, -4 }, { 42732, 10, -4 }, { 78053, 10, -4 }, { 42732, 10, -4 }, { 25412, 10, -4 }, { 34072, 10, -4 }, { 5471, 10, -3 }, { 58106, 10, -4 }, { 54041, 10, -4 }, { 83572, 10, -4 }, { 79666, 10, -4 }, { 79416, 10, -4 }, { 83481, 10, -4 }, { 68574, 10, -4 }, { 42796, 10, -4 }, { 56544, 10, -4 }, { 51393, 10, -4 }, { 42421, 10, -4 }, { 51393, 10, -4 }, { 8341, 10, -3 }, { 2, 10, 0 }, { 25102, 10, -4 }, { 28512, 10, -4 }, { 20042, 10, -4 }, { 22312, 10, -4 }, { 40272, 10, -4 }, { 34072, 10, -4 }, { 27872, 10, -4 } }, y { { -14323, 10, -4 }, { 10521, 10, -4 }, { -34322, 10, -4 }, { 30521, 10, -4 }, { 175, 10, -4 }, { -19823, 10, -4 }, { 15313, 10, -4 }, { 30868, 10, -4 }, { -14724, 10, -4 }, { -4724, 10, -4 }, { -4925, 10, -4 }, { -14924, 10, -4 }, { -19623, 10, -4 }, { 10175, 10, -4 }, { 15521, 10, -4 }, { -14523, 10, -4 }, { -29622, 10, -4 }, { 25521, 10, -4 }, { 10521, 10, -4 }, { -19423, 10, -4 }, { -34522, 10, -4 }, { -29422, 10, -4 }, { 30521, 10, -4 }, { 15521, 10, -4 }, { 25729, 10, -4 }, { 25521, 10, -4 }, { 15521, 10, -4 }, { 40521, 10, -4 }, { -11562, 10, -4 }, { 1126, 10, -4 }, { -573, 10, -3 }, { -6072, 10, -4 }, { 877, 10, -4 }, { -20774, 10, -4 }, { -13918, 10, -4 }, { -26023, 10, -4 }, { -8324, 10, -4 }, { -32784, 10, -4 }, { 4321, 10, -4 }, { -40722, 10, -4 }, { 36721, 10, -4 }, { 2885, 10, -3 }, { -17361, 10, -4 }, { -40521, 10, -4 }, { 20891, 10, -4 }, { 18621, 10, -4 }, { 10152, 10, -4 }, { 40521, 10, -4 }, { 46721, 10, -4 }, { 40521, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 13, 13, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 14, 25, 18, 25, 13, 16, 17, 15, 18, 19, 20, 21, 23, 24, 22, 22, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 513, 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 3 }, { 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 4 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C78 81000000000000B1F400001E00100800000C2CC19E0637F6F7C81600A003266364008288293122 A009D8A03EEC988D6EA2C6F9DB94742B6ED01BCBF827B0D0B30E20400102000240004080020400 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-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene- 1,2-diol" }, { 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-[4-(6,7-dimethoxy-4-quinazolinyl)-2-piperazinyl]benzene- 1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene- 1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene- 1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]benzene- 1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]pyrocate chol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22N4O4/c1-27-18-8-13-14(9-19(18)28-2)22-11-23 -20(13)24-6-5-21-15(10-24)12-3-4-16(25)17(26)7-12/h3-4,7-9,11,15,21,25-26H,5-6 ,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QDBODPWQTLGELC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "382.16410520" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4=CC(=C(C=C4)O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4=CC(=C(C=C4)O)O)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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.16410520" } }, count { heavy-atom 28, 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 } } }