PC-Compounds ::= { { id { id cid 68863091 }, 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 }, element { br, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 29, 13, 22, 30, 23, 31, 9, 11, 13, 15, 16, 44, 16, 20, 18, 20, 10, 32, 33, 12, 34, 35, 14, 36, 37, 13, 38, 39, 15, 40, 41, 42, 43, 17, 18, 19, 21, 22, 45, 24, 23, 46, 23, 25, 26, 27, 47, 28, 48, 29, 49, 29, 50, 51, 52, 53, 54, 55, 56 }, order { single, double, 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, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 53, 54, 55, 56 }, conformers { { x { { 107282, 10, -4 }, { 637, 10, -2 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89391, 10, -4 }, { 86301, 10, -4 }, { 81301, 10, -4 }, { 76301, 10, -4 }, { 73211, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 95055, 10, -4 }, { 92491, 10, -4 }, { 85653, 10, -4 }, { 92366, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 70237, 10, -4 }, { 76949, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 45194, 10, -4 }, { -32594, 10, -4 }, { 9953, 10, -4 }, { 30436, 10, -4 }, { -29806, 10, -4 }, { 194, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { -35684, 10, -4 }, { -45194, 10, -4 }, { -19806, 10, -4 }, { -45194, 10, -4 }, { -35684, 10, -4 }, { -14806, 10, -4 }, { -4806, 10, -4 }, { 10194, 10, -4 }, { 15194, 10, -4 }, { 25194, 10, -4 }, { 9848, 10, -4 }, { 25194, 10, -4 }, { 30541, 10, -4 }, { 14986, 10, -4 }, { 25402, 10, -4 }, { 30194, 10, -4 }, { 25194, 10, -4 }, { 40194, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 40194, 10, -4 }, { 14919, 10, -4 }, { 40436, 10, -4 }, { -38205, 10, -4 }, { -30314, 10, -4 }, { -5136, 10, -3 }, { -46483, 10, -4 }, { -20882, 10, -4 }, { -1398, 10, -3 }, { -46483, 10, -4 }, { -5136, 10, -3 }, { -13729, 10, -4 }, { -20632, 10, -4 }, { -5882, 10, -4 }, { 102, 10, -3 }, { -2906, 10, -4 }, { 3648, 10, -4 }, { 3674, 10, -3 }, { 18994, 10, -4 }, { 43294, 10, -4 }, { 27094, 10, -4 }, { 51394, 10, -4 }, { 20301, 10, -4 }, { 17999, 10, -4 }, { 9538, 10, -4 }, { 40412, 10, -4 }, { 46636, 10, -4 }, { 4046, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 17, 17, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 16, 20, 18, 20, 17, 18, 19, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 589, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000010000000000000000000000001600000003C60 80000000000000B1F400001E0050000001AC0CC19F0633F6F7C81400A803277274008288292122 A40998A13EECB88D2EB2C4F9DB84342A6ED61BCAEA37B4D0130E22400102000240004480020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]ami no]propyl]pyrrolidin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]amin o]propyl]-2-pyrrolidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]amin o]propyl]pyrrolidin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]amin o]propyl]pyrrolidin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]ami no]propyl]pyrrolidin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]ami no]propyl]-2-pyrrolidone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H25BrN4O3/c1-30-19-13-17-18(14-20(19)31-2)26-2 2(15-6-8-16(24)9-7-15)27-23(17)25-10-4-12-28-11-3-5-21(28)29/h6-9,13-14H,3-5,1 0-12H2,1-2H3,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AQLPZLJEESTAQL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "484.11100" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25BrN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "485.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCCN4CCCC4=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCCN4CCCC4=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 766, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "484.11100" } }, count { heavy-atom 31, 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 } } }