PC-Compounds ::= { { id { id cid 69756297 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { cl, f, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 33, 31, 11, 18, 16, 17, 16, 23, 29, 11, 15, 16, 26, 28, 27, 30, 56, 27, 28, 12, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 43, 44, 19, 20, 21, 22, 23, 45, 46, 47, 48, 49, 50, 51, 52, 53, 24, 54, 25, 26, 27, 26, 55, 57, 58, 59, 60, 31, 32, 33, 34, 61, 35, 35, 62, 63 }, order { single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 7, bottom 12, below 36, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 115078, 10, -4 }, { 97875, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 98222, 10, -4 }, { 98106, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 63301, 10, -4 }, { 106708, 10, -4 }, { 106592, 10, -4 }, { 115425, 10, -4 }, { 115194, 10, -4 }, { 124027, 10, -4 }, { 123911, 10, -4 }, { 6001, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 92701, 10, -4 }, { 112639, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 115497, 10, -4 }, { 129432, 10, -4 }, { 129245, 10, -4 } }, y { { -35272, 10, -4 }, { -25072, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { -9728, 10, -4 }, { 25272, 10, -4 }, { 5272, 10, -4 }, { 25619, 10, -4 }, { -5074, 10, -4 }, { 10064, 10, -4 }, { 10272, 10, -4 }, { 20272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { -4728, 10, -4 }, { -4728, 10, -4 }, { 10272, 10, -4 }, { 272, 10, -4 }, { -13388, 10, -4 }, { 3932, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 4926, 10, -4 }, { 2048, 10, -3 }, { 35272, 10, -4 }, { -10174, 10, -4 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 13372, 10, -4 }, { 19196, 10, -4 }, { 26098, 10, -4 }, { 30022, 10, -4 }, { 30022, 10, -4 }, { 26098, 10, -4 }, { 19196, 10, -4 }, { 11349, 10, -4 }, { 4446, 10, -4 }, { 5641, 10, -4 }, { 3372, 10, -4 }, { -5097, 10, -4 }, { -10288, 10, -4 }, { -18758, 10, -4 }, { -16488, 10, -4 }, { 832, 10, -4 }, { 9302, 10, -4 }, { 7032, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { 925, 10, -4 }, { -7336, 10, -4 }, { -23535, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 11, 18, 18, 22, 23, 24, 24, 25, 30, 30, 31, 32, 33, 34 }, aid2 { 26, 28, 27, 28, 3, 22, 23, 24, 25, 26, 27, 26, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 713, 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 8 }, { 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 7 }, { 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 '00000371E07BB9000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C4EE19E2E37FEF7C81400A80326637C008288293127 A009D8203EEE988D2EE2C5FBDB8E3C2AEED61BCAE827B0D0130E20400102020240004080020404 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 "tert-butyl 2-[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypiperidine-1-ca rboxylate" }, { 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 "2-[[4-(3-chloro-2-fluoroanilino)-7-methoxy-6-quinazolinyl] oxy]-1-piperidinecarboxylic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carb oxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carb oxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl 2-[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypip eridine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl ]oxypiperidine-1-carboxylic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H28ClFN4O4/c1-25(2,3)35-24(32)31-11-6-5-10-21( 31)34-20-12-15-18(13-19(20)33-4)28-14-29-23(15)30-17-9-7-8-16(26)22(17)27/h7-9 ,12-14,21H,5-6,10-11H2,1-4H3,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WEEOPWMIKBUXCD-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.1783112" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H28ClFN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)OC(=O)N1CCCCC1OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC =C4)Cl)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)OC(=O)N1CCCCC1OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC =C4)Cl)F)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 { 858, 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 "502.1783112" } }, count { heavy-atom 35, 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 } } }