PC-Compounds ::= { { id { id cid 69756496 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 24, 5, 14, 16, 23, 12, 13, 20, 21, 41, 18, 22, 20, 22, 10, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 16, 17, 39, 19, 18, 20, 19, 40, 24, 25, 42, 43, 44, 45, 26, 27, 46, 28, 28, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 115424, 10, -4 }, { 9822, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80785, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 89387, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 98105, 10, -4 }, { 89271, 10, -4 }, { 106707, 10, -4 }, { 97873, 10, -4 }, { 106591, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 7538, 10, -3 }, { 95319, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 83867, 10, -4 }, { 97802, 10, -4 }, { 111924, 10, -4 } }, y { { -10474, 10, -4 }, { -274, 10, -4 }, { 272, 10, -4 }, { 20272, 10, -4 }, { 5272, 10, -4 }, { -10074, 10, -4 }, { 20619, 10, -4 }, { 5064, 10, -4 }, { 15272, 10, -4 }, { 20272, 10, -4 }, { 5272, 10, -4 }, { 15272, 10, -4 }, { 272, 10, -4 }, { 5272, 10, -4 }, { 272, 10, -4 }, { 15272, 10, -4 }, { 5272, 10, -4 }, { 15272, 10, -4 }, { 20272, 10, -4 }, { -74, 10, -4 }, { -15173, 10, -4 }, { 15481, 10, -4 }, { 30272, 10, -4 }, { -10274, 10, -4 }, { -25173, 10, -4 }, { -15374, 10, -4 }, { -30272, 10, -4 }, { -25373, 10, -4 }, { 21098, 10, -4 }, { 14196, 10, -4 }, { 25022, 10, -4 }, { 25022, 10, -4 }, { 6349, 10, -4 }, { -554, 10, -4 }, { 14196, 10, -4 }, { 21098, 10, -4 }, { -4477, 10, -4 }, { -4477, 10, -4 }, { -5928, 10, -4 }, { 26472, 10, -4 }, { -13111, 10, -4 }, { 18601, 10, -4 }, { 30272, 10, -4 }, { 36472, 10, -4 }, { 30272, 10, -4 }, { -2821, 10, -3 }, { -36472, 10, -4 }, { -28535, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 14, 14, 15, 16, 17, 17, 18, 21, 21, 24, 25, 26, 27 }, aid2 { 18, 22, 20, 22, 15, 16, 17, 19, 18, 20, 19, 24, 25, 26, 27, 28, 28 } } } } } }, 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 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 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 '00000371E07BB1000400000000000000000000000000000000003C78 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)-7-methoxy-6-(1-piperidyloxy)q uinazolin-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-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-piperidinyloxy) -4-quinazolinamine" }, { 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)-7-methoxy-6-piperidin-1 -yloxyquinazolin-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-(3-chloro-2-fluorophenyl)-7-methoxy-6-piperidin-1-yloxyq uinazolin-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-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-piperidin-1 -yloxy-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 "(3-chloro-2-fluoro-phenyl)-(7-methoxy-6-piperidinooxy-quin azolin-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/C20H20ClFN4O2/c1-27-17-11-16-13(10-18(17)28-26-8- 3-2-4-9-26)20(24-12-23-16)25-15-7-5-6-14(21)19(15)22/h5-7,10-12H,2-4,8-9H2,1H3 ,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NIYRUNGSVDCJMQ-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 { 52, 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 "402.1258817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H20ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.8" }, { 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)N=CN=C2NC3=C(C(=CC=C3)Cl)F)ON4CCCCC4" }, { 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)N=CN=C2NC3=C(C(=CC=C3)Cl)F)ON4CCCCC4" }, { 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 "402.1258817" } }, count { heavy-atom 28, 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 } } }