PC-Compounds ::= { { id { id cid 69564129 }, 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 }, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 20, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 25, 14, 15, 16, 24, 11, 13, 41, 19, 22, 21, 23, 44, 21, 22, 10, 11, 14, 30, 12, 31, 32, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 17, 20, 19, 42, 19, 20, 21, 43, 45, 25, 26, 46, 47, 48, 27, 28, 49, 29, 50, 29, 51 }, order { 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, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 30, parity clockwise, 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, 51 }, conformers { { x { { 120562, 10, -4 }, { 85923, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 8627, 10, -3 }, { 86155, 10, -4 }, { 95331, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 94756, 10, -4 }, { 5135, 10, -3 }, { 94641, 10, -4 }, { 103474, 10, -4 }, { 103243, 10, -4 }, { 112076, 10, -4 }, { 11196, 10, -3 }, { 4269, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 8075, 10, -3 }, { 100688, 10, -4 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 103546, 10, -4 }, { 103171, 10, -4 }, { 117481, 10, -4 } }, y { { -40373, 10, -4 }, { -39972, 10, -4 }, { 10373, 10, -4 }, { -9627, 10, -4 }, { 25373, 10, -4 }, { 10719, 10, -4 }, { -19973, 10, -4 }, { -4836, 10, -4 }, { 25373, 10, -4 }, { 35373, 10, -4 }, { 20373, 10, -4 }, { 40373, 10, -4 }, { 35373, 10, -4 }, { 20373, 10, -4 }, { 5373, 10, -4 }, { -4627, 10, -4 }, { 10373, 10, -4 }, { -4627, 10, -4 }, { 5373, 10, -4 }, { -9627, 10, -4 }, { -9974, 10, -4 }, { 5581, 10, -4 }, { -25073, 10, -4 }, { -19627, 10, -4 }, { -35072, 10, -4 }, { -20174, 10, -4 }, { -40172, 10, -4 }, { -25273, 10, -4 }, { -35273, 10, -4 }, { 19173, 10, -4 }, { 34296, 10, -4 }, { 41199, 10, -4 }, { 15623, 10, -4 }, { 15623, 10, -4 }, { 45122, 10, -4 }, { 45122, 10, -4 }, { 41199, 10, -4 }, { 34296, 10, -4 }, { 19296, 10, -4 }, { 26199, 10, -4 }, { 22273, 10, -4 }, { 16573, 10, -4 }, { -15827, 10, -4 }, { -23011, 10, -4 }, { 8701, 10, -4 }, { -19627, 10, -4 }, { -25827, 10, -4 }, { -19627, 10, -4 }, { -13974, 10, -4 }, { -46372, 10, -4 }, { -22236, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 15, 15, 16, 17, 18, 18, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 19, 22, 21, 22, 14, 16, 17, 20, 19, 19, 20, 21, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 519, 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 6 }, { 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 81000000000000B1F400001F02100000000D0EE19E2E37F6F6C81400A003266364008288293127 A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404102000240004080820400 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-2-fluoro-phenyl)-6-methoxy-7-[[(3S)-3-piperidy l]methoxy]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-2-fluorophenyl)-6-methoxy-7-[[(3S)-3-piperidin yl]methoxy]-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-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]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-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3 -yl]methoxy]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-2-fluoranyl-phenyl)-6-methoxy-7-[[(3S)-pipe ridin-3-yl]methoxy]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-2-fluoro-phenyl)-[6-methoxy-7-[[(3S)-3-piperidyl ]methoxy]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/C21H22ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3 -2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,24H,2-3 ,6,10-11H2,1H3,(H,25,26,27)/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VFEJMQCGWYJTJQ-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 44, 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 "416.1415318" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H22ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.9" }, { 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=C(C=C3)Cl)F)OCC4CCCNC4" }, { 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=C(C=C3)Cl)F)OC[C@H]4CCCN C4" }, { 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 { 683, 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 "416.1415318" } }, count { heavy-atom 29, 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 } } }