PC-Compounds ::= { { id { id cid 69899679 }, 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 }, element { cl, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 17, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 26, 24, 9, 11, 10, 12, 13, 21, 18, 19, 34, 16, 20, 18, 20, 10, 13, 27, 28, 29, 12, 15, 17, 30, 31, 15, 16, 18, 32, 17, 33, 22, 23, 35, 36, 37, 38, 24, 39, 25, 40, 26, 26, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 13, below 27, 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 }, conformers { { x { { 124513, 10, -4 }, { 124744, 10, -4 }, { 55022, 10, -4 }, { 55022, 10, -4 }, { 28641, 10, -4 }, { 90106, 10, -4 }, { 90221, 10, -4 }, { 99282, 10, -4 }, { 45961, 10, -4 }, { 45961, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 3732, 10, -3 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 90221, 10, -4 }, { 98707, 10, -4 }, { 99282, 10, -4 }, { 2, 10, 0 }, { 107425, 10, -4 }, { 98592, 10, -4 }, { 116027, 10, -4 }, { 107194, 10, -4 }, { 115911, 10, -4 }, { 45997, 10, -4 }, { 39853, 10, -4 }, { 43871, 10, -4 }, { 41324, 10, -4 }, { 33353, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 84701, 10, -4 }, { 104639, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 107497, 10, -4 }, { 93187, 10, -4 }, { 107122, 10, -4 } }, y { { 25546, 10, -4 }, { 5547, 10, -4 }, { -4853, 10, -4 }, { -25546, 10, -4 }, { -9924, 10, -4 }, { 5147, 10, -4 }, { -25546, 10, -4 }, { -9991, 10, -4 }, { -9991, 10, -4 }, { -20407, 10, -4 }, { -10199, 10, -4 }, { -20199, 10, -4 }, { -4958, 10, -4 }, { -10199, 10, -4 }, { -5199, 10, -4 }, { -20199, 10, -4 }, { -25199, 10, -4 }, { -4853, 10, -4 }, { 10246, 10, -4 }, { -20407, 10, -4 }, { -4891, 10, -4 }, { 5347, 10, -4 }, { 20246, 10, -4 }, { 10447, 10, -4 }, { 25346, 10, -4 }, { 20446, 10, -4 }, { -3791, 10, -4 }, { -19346, 10, -4 }, { -26244, 10, -4 }, { -224, 10, -4 }, { -193, 10, -4 }, { 1001, 10, -4 }, { -31399, 10, -4 }, { 8184, 10, -4 }, { -23528, 10, -4 }, { 466, 10, -4 }, { -177, 10, -3 }, { -10248, 10, -4 }, { -853, 10, -4 }, { 23284, 10, -4 }, { 31545, 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, 11, 11, 12, 14, 14, 14, 16, 19, 19, 22, 23, 24, 25 }, aid2 { 16, 20, 18, 20, 13, 12, 15, 17, 15, 16, 18, 17, 22, 23, 24, 25, 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 { 477, 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 1 }, { 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 '00000371C07B31000400000000000000000000000000000000003C68 81000000000000B1F400001F02100000000C1EA19E2E37F6F6C81400A003266364008288293127 A009D8203EEE988D2EE2C5FBDB863C2AEFD01BCAE827B0D0130E20404102000240004080820400 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 "N-(4-chloro-3-fluoro-phenyl)-7-(methoxymethyl)-7,8-dihydro -[1,4]dioxino[2,3-g]quinazolin-4-amine" }, { 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 "N-(4-chloro-3-fluorophenyl)-7-(methoxymethyl)-7,8-dihydro- [1,4]dioxino[2,3-g]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-3-fluorophenyl)-7-(methoxymethyl)-7,8-d ihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-3-fluorophenyl)-7-(methoxymethyl)-7,8-dihydro- [1,4]dioxino[2,3-g]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloranyl-3-fluoranyl-phenyl)-7-(methoxymethyl)-7,8-d ihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-chloro-3-fluoro-phenyl)-[7-(methoxymethyl)-7,8-dihydro- [1,4]dioxino[2,3-g]quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H15ClFN3O3/c1-24-7-11-8-25-16-6-15-12(5-17(16) 26-11)18(22-9-21-15)23-10-2-3-13(19)14(20)4-10/h2-6,9,11H,7-8H2,1H3,(H,21,22,2 3)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MGHWTRZZRIURPJ-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 { 38, 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 "375.0785972" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H15ClFN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)Cl)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)Cl)F" }, { 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 { 655, 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 "375.0785972" } }, count { heavy-atom 26, 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 } } }