PC-Compounds ::= { { id { id cid 70666045 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 43, 23, 26, 25, 27, 9, 10, 13, 8, 11, 35, 13, 24, 17, 24, 9, 12, 28, 29, 30, 11, 31, 32, 33, 34, 15, 16, 14, 17, 18, 19, 36, 20, 37, 22, 23, 38, 21, 21, 39, 41, 25, 40, 25, 42, 44, 45, 46, 47, 48, 49 }, order { 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, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 28, parity counterclockwise, 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 }, conformers { { x { { 25405, 10, -4 }, { 34072, 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 }, { 28486, 10, -4 }, { 8341, 10, -3 }, { 2, 10, 0 }, { 28512, 10, -4 }, { 20042, 10, -4 }, { 22312, 10, -4 }, { 40272, 10, -4 }, { 34072, 10, -4 }, { 27872, 10, -4 } }, y { { -17323, 10, -4 }, { 7522, 10, -4 }, { 27522, 10, -4 }, { -2824, 10, -4 }, { -22823, 10, -4 }, { 12313, 10, -4 }, { 27868, 10, -4 }, { -17723, 10, -4 }, { -7724, 10, -4 }, { -7924, 10, -4 }, { -17924, 10, -4 }, { -22623, 10, -4 }, { 7175, 10, -4 }, { 12522, 10, -4 }, { -17523, 10, -4 }, { -32622, 10, -4 }, { 22522, 10, -4 }, { 7522, 10, -4 }, { -22422, 10, -4 }, { -37522, 10, -4 }, { -32422, 10, -4 }, { 27522, 10, -4 }, { 12522, 10, -4 }, { 2273, 10, -3 }, { 22522, 10, -4 }, { 12522, 10, -4 }, { 37522, 10, -4 }, { -14561, 10, -4 }, { -1874, 10, -4 }, { -873, 10, -3 }, { -9071, 10, -4 }, { -2123, 10, -4 }, { -23774, 10, -4 }, { -16918, 10, -4 }, { -29023, 10, -4 }, { -11323, 10, -4 }, { -35784, 10, -4 }, { 1322, 10, -4 }, { -43721, 10, -4 }, { 33722, 10, -4 }, { -3546, 10, -3 }, { 2585, 10, -3 }, { -2036, 10, -3 }, { 17891, 10, -4 }, { 15622, 10, -4 }, { 7152, 10, -4 }, { 37522, 10, -4 }, { 43722, 10, -4 }, { 37522, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 12, 12, 13, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 13, 24, 17, 24, 12, 15, 16, 14, 17, 18, 19, 20, 22, 23, 21, 21, 25, 25 } } } } } }, 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 { 482, 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 7 }, { 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 2 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100800000C2CC19E0637F6F7C81600A003266364008288293122 A009D8A03EEC988D6EA2C6F9DB94742A6ED01BCAF827B0D0B30E20400102000240004080020400 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 "3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phe nol" }, { 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 "3-[(2S)-4-(6,7-dimethoxy-4-quinazolinyl)-2-piperazinyl]phe nol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2 -yl]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phe nol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phe nol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2S)-4-(6,7-dimethoxyquinazolin-4-yl)piperazin-2-yl]phe nol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22N4O3/c1-26-18-9-15-16(10-19(18)27-2)22-12-2 3-20(15)24-7-6-21-17(11-24)13-4-3-5-14(25)8-13/h3-5,8-10,12,17,21,25H,6-7,11H2 ,1-2H3/t17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZVCFZUPMFQJDHG-QGZVFWFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 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 "366.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.4" }, { 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(=CC=C4)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)N3CCN[C@H](C3)C4=CC(=CC=C4)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 { 797, 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 "366.16919058" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }