PC-Compounds ::= { { id { id cid 68510566 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { cl, f, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 40 }, aid2 { 41, 35, 21, 24, 32, 37, 33, 40, 13, 21, 23, 14, 22, 24, 18, 19, 25, 25, 27, 25, 28, 28, 34, 66, 15, 16, 42, 17, 21, 43, 18, 44, 45, 19, 46, 47, 20, 48, 49, 50, 51, 52, 53, 22, 54, 55, 56, 57, 58, 59, 60, 26, 61, 62, 63, 29, 30, 29, 31, 32, 64, 33, 65, 33, 35, 36, 38, 39, 67, 68, 69, 70, 41, 71, 41, 72, 73, 74, 75 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 17, bottom 21, below 43, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 98622, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 100046, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 116988, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 125078, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 131769, 10, -4 }, { 107282, 10, -4 }, { 126769, 10, -4 }, { 115942, 10, -4 }, { 109556, 10, -4 }, { 72641, 10, -4 }, { 111635, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 110742, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 121978, 10, -4 }, { 130094, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 135918, 10, -4 }, { 136785, 10, -4 }, { 132433, 10, -4 }, { 124853, 10, -4 }, { 112842, 10, -4 }, { 121312, 10, -4 }, { 119042, 10, -4 }, { 1177, 10, -2 }, { 112924, 10, -4 }, { 105571, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 58611, 10, -4 }, { 81301, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -53209, 10, -4 }, { -53209, 10, -4 }, { 26791, 10, -4 }, { 40337, 10, -4 }, { -2968, 10, -4 }, { -2345, 10, -3 }, { 11791, 10, -4 }, { 36736, 10, -4 }, { -3209, 10, -4 }, { -3209, 10, -4 }, { -18209, 10, -4 }, { -33209, 10, -4 }, { 6791, 10, -4 }, { 26791, 10, -4 }, { -3209, 10, -4 }, { 11791, 10, -4 }, { 22724, 10, -4 }, { -8209, 10, -4 }, { 6791, 10, -4 }, { 30155, 10, -4 }, { 21791, 10, -4 }, { 38815, 10, -4 }, { 6791, 10, -4 }, { 43428, 10, -4 }, { -8209, 10, -4 }, { 53209, 10, -4 }, { -8209, 10, -4 }, { -23209, 10, -4 }, { -18209, 10, -4 }, { -2862, 10, -4 }, { -23556, 10, -4 }, { -8001, 10, -4 }, { -18417, 10, -4 }, { -38209, 10, -4 }, { -48209, 10, -4 }, { -33209, 10, -4 }, { 7032, 10, -4 }, { -53209, 10, -4 }, { -38209, 10, -4 }, { -18484, 10, -4 }, { -48209, 10, -4 }, { 3691, 10, -4 }, { 30168, 10, -4 }, { -9035, 10, -4 }, { -2132, 10, -4 }, { 1654, 10, -3 }, { 1654, 10, -3 }, { 17354, 10, -4 }, { 19079, 10, -4 }, { -12958, 10, -4 }, { -12958, 10, -4 }, { 12617, 10, -4 }, { 5714, 10, -4 }, { 25548, 10, -4 }, { 33799, 10, -4 }, { 41337, 10, -4 }, { 44712, 10, -4 }, { 1422, 10, -4 }, { 3691, 10, -4 }, { 1216, 10, -3 }, { 5192, 10, -3 }, { 59274, 10, -4 }, { 54498, 10, -4 }, { 3337, 10, -4 }, { -29755, 10, -4 }, { -36309, 10, -4 }, { -27009, 10, -4 }, { 7009, 10, -4 }, { 13232, 10, -4 }, { 7056, 10, -4 }, { -59409, 10, -4 }, { -35109, 10, -4 }, { -13103, 10, -4 }, { -15405, 10, -4 }, { -23865, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 14, 27, 27, 28, 29, 30, 31, 32, 34, 34, 35, 36, 38, 39 }, aid2 { 25, 27, 25, 28, 21, 29, 30, 29, 31, 32, 33, 33, 35, 36, 38, 39, 41, 41 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 913, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BB9000400000000000000000000000001600000003C78 81000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A803277274008288292127 A0099821BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dime thoxy-quinazolin-2-yl]-4-piperidyl]-N-methyl-pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimet hoxy-2-quinazolinyl]-4-piperidinyl]-N-methyl-2-pyrrolidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanil ino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2 -carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimet hoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-d imethoxy-quinazolin-2-yl]piperidin-4-yl]-1-ethanoyl-N-methyl-pyrrolidine-2-car boxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dime thoxy-quinazolin-2-yl]-4-piperidyl]-N-methyl-pyrrolidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H34ClFN6O4/c1-17(38)37-11-5-6-24(37)28(39)35(2 )19-9-12-36(13-10-19)29-33-23-16-26(41-4)25(40-3)15-20(23)27(34-29)32-22-8-7-1 8(30)14-21(22)31/h7-8,14-16,19,24H,5-6,9-13H2,1-4H3,(H,32,33,34)/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AGVMLUNBXKSDRT-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "584.2314094" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H34ClFN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "585.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CCCC1C(=O)N(C)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5 =C(C=C(C=C5)Cl)F)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CCC[C@H]1C(=O)N(C)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3 )NC5=C(C=C(C=C5)Cl)F)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "584.2314094" } }, count { heavy-atom 41, 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 } } }