PC-Compounds ::= { { id { id cid 68770813 }, 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 }, element { cl, cl, cl, f, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 51, 52, 26, 7, 16, 17, 25, 14, 15, 20, 23, 22, 24, 43, 22, 23, 12, 13, 31, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 17, 18, 21, 20, 41, 20, 21, 22, 42, 44, 26, 27, 45, 46, 47, 28, 29, 48, 30, 30, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 114344, 10, -4 }, { 0, 10, 0 }, { 67239, 10, -4 }, { 9714, 10, -3 }, { 449, 10, -2 }, { 449, 10, -2 }, { 449, 10, -2 }, { 7982, 10, -3 }, { 79705, 10, -4 }, { 88881, 10, -4 }, { 449, 10, -2 }, { 3624, 10, -3 }, { 53561, 10, -4 }, { 3624, 10, -3 }, { 53561, 10, -4 }, { 53561, 10, -4 }, { 53561, 10, -4 }, { 62221, 10, -4 }, { 70881, 10, -4 }, { 70881, 10, -4 }, { 62221, 10, -4 }, { 7982, 10, -3 }, { 88881, 10, -4 }, { 88307, 10, -4 }, { 449, 10, -2 }, { 97024, 10, -4 }, { 88191, 10, -4 }, { 105626, 10, -4 }, { 96793, 10, -4 }, { 10551, 10, -3 }, { 48886, 10, -4 }, { 40915, 10, -4 }, { 3412, 10, -3 }, { 30134, 10, -4 }, { 59666, 10, -4 }, { 55681, 10, -4 }, { 30134, 10, -4 }, { 3412, 10, -3 }, { 55681, 10, -4 }, { 59666, 10, -4 }, { 62221, 10, -4 }, { 62221, 10, -4 }, { 743, 10, -2 }, { 94239, 10, -4 }, { 387, 10, -2 }, { 449, 10, -2 }, { 511, 10, -2 }, { 82786, 10, -4 }, { 96721, 10, -4 }, { 110844, 10, -4 }, { 1, 10, 0 }, { 77239, 10, -4 } }, y { { 25998, 10, -4 }, { 55814, 10, -4 }, { 111628, 10, -4 }, { 36198, 10, -4 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 66744, 10, -4 }, { 57091, 10, -4 }, { 26398, 10, -4 }, { 41536, 10, -4 }, { 86744, 10, -4 }, { 81744, 10, -4 }, { 81744, 10, -4 }, { 71744, 10, -4 }, { 71744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 56744, 10, -4 }, { 41744, 10, -4 }, { 51744, 10, -4 }, { 36744, 10, -4 }, { 36398, 10, -4 }, { 51953, 10, -4 }, { 21299, 10, -4 }, { 26745, 10, -4 }, { 26198, 10, -4 }, { 11299, 10, -4 }, { 21098, 10, -4 }, { 62, 10, -2 }, { 11099, 10, -4 }, { 91494, 10, -4 }, { 91494, 10, -4 }, { 87571, 10, -4 }, { 80668, 10, -4 }, { 80668, 10, -4 }, { 87571, 10, -4 }, { 72821, 10, -4 }, { 65918, 10, -4 }, { 65918, 10, -4 }, { 72821, 10, -4 }, { 62944, 10, -4 }, { 30544, 10, -4 }, { 23361, 10, -4 }, { 55073, 10, -4 }, { 26745, 10, -4 }, { 20544, 10, -4 }, { 26745, 10, -4 }, { 8262, 10, -4 }, { 0, 10, 0 }, { 7937, 10, -4 }, { 55814, 10, -4 }, { 111628, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 16, 16, 17, 18, 19, 19, 19, 24, 24, 26, 27, 28, 29 }, aid2 { 20, 23, 22, 23, 17, 18, 21, 20, 20, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 499, 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 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 5 }, { 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 '00000371E07BB1000600000000000000000000000000000000003C78 81000000000000B1F400001F02140000000C0EC19E2E37F6F6D81400A003266364008288293127 A029D8203EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20400102020240004080020404 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-(3-chloro-2-fluoro-phenyl)-6-methoxy-7-(1-piperidyloxy)q uinazolin-4-amine;dihydrochloride" }, { 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-(3-chloro-2-fluorophenyl)-6-methoxy-7-(1-piperidinyloxy) -4-quinazolinamine;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-1 -yloxyquinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-1-yloxyq uinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-piperidin-1 -yloxy-quinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3-chloro-2-fluoro-phenyl)-(6-methoxy-7-piperidinooxy-quin azolin-4-yl)amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20ClFN4O2.2ClH/c1-27-17-10-13-16(11-18(17)28- 26-8-3-2-4-9-26)23-12-24-20(13)25-15-7-5-6-14(21)19(15)22;;/h5-7,10-12H,2-4,8- 9H2,1H3,(H,23,24,25);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OIWOSELNKCEULY-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 "474.079237" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22Cl3FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.8" }, { 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)NC3=C(C(=CC=C3)Cl)F)ON4CCCCC4.Cl .Cl" }, { 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)NC3=C(C(=CC=C3)Cl)F)ON4CCCCC4.Cl .Cl" }, { 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 { 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 "474.079237" } }, count { heavy-atom 30, 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 3, tautomers -1 } } }