PC-Compounds ::= { { id { id cid 68862166 }, 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 }, element { br, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 37, 37, 37 }, aid2 { 36, 30, 30, 30, 26, 35, 28, 37, 11, 12, 15, 13, 14, 16, 15, 23, 20, 23, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 17, 18, 19, 20, 21, 22, 46, 24, 47, 25, 26, 48, 27, 30, 29, 27, 49, 28, 50, 28, 51, 31, 32, 33, 52, 34, 53, 36, 54, 36, 55, 56, 57, 58, 59, 60, 61 }, order { single, 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, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 107282, 10, -4 }, { 89962, 10, -4 }, { 76301, 10, -4 }, { 86301, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 46453, 10, -4 }, { 49951, 10, -4 }, { 46453, 10, -4 }, { 63981, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 5183, 10, -3 }, { -4817, 10, -3 }, { -5183, 10, -3 }, { -3451, 10, -3 }, { 16589, 10, -4 }, { 37072, 10, -4 }, { 683, 10, -3 }, { -1317, 10, -3 }, { 2183, 10, -3 }, { 3683, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { -817, 10, -3 }, { 1683, 10, -3 }, { -2317, 10, -3 }, { 2183, 10, -3 }, { -2817, 10, -3 }, { -2817, 10, -3 }, { 3183, 10, -3 }, { 16484, 10, -4 }, { -3817, 10, -3 }, { 3183, 10, -3 }, { -3817, 10, -3 }, { 37177, 10, -4 }, { 21622, 10, -4 }, { -4317, 10, -3 }, { 32038, 10, -4 }, { 3683, 10, -3 }, { -4317, 10, -3 }, { 4683, 10, -3 }, { 3183, 10, -3 }, { 5183, 10, -3 }, { 3683, 10, -3 }, { 21555, 10, -4 }, { 4683, 10, -3 }, { 47072, 10, -4 }, { 7656, 10, -4 }, { 754, 10, -4 }, { 754, 10, -4 }, { 7656, 10, -4 }, { -7093, 10, -4 }, { -13996, 10, -4 }, { -13996, 10, -4 }, { -7093, 10, -4 }, { -2507, 10, -3 }, { -2507, 10, -3 }, { 10284, 10, -4 }, { -4127, 10, -3 }, { 43376, 10, -4 }, { -4937, 10, -3 }, { 4993, 10, -3 }, { 2563, 10, -3 }, { 5803, 10, -3 }, { 3373, 10, -3 }, { 26936, 10, -4 }, { 24634, 10, -4 }, { 16174, 10, -4 }, { 47048, 10, -4 }, { 53271, 10, -4 }, { 47096, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 24, 25, 26, 29, 29, 31, 32, 33, 34 }, aid2 { 15, 23, 20, 23, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 27, 28, 28, 31, 32, 33, 34, 36, 36 } } } } } }, 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 { 733, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 5 }, { 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 '00000371E07BB1800010000000000000000000000000000000003C78 C1020000000000B1F400001F0040000001AC0CC19F1633F6F7081400A003266264008288292122 A40998203EECB88D6EA2C4F9DB94342A6EC01BCAEA37B0D0130E22400142000240004480028400 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 "2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)p henyl]piperazin-1-yl]quinazoline" }, { 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 "2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)p henyl]-1-piperazinyl]quinazoline" }, { 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 "2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)p henyl]piperazin-1-yl]quinazoline" }, { 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 "2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)p henyl]piperazin-1-yl]quinazoline" }, { 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 "2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)p henyl]piperazin-1-yl]quinazoline" }, { 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 "2-(4-bromophenyl)-6,7-dimethoxy-4-[4-[3-(trifluoromethyl)p henyl]piperazino]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H24BrF3N4O2/c1-36-23-15-21-22(16-24(23)37-2)32 -25(17-6-8-19(28)9-7-17)33-26(21)35-12-10-34(11-13-35)20-5-3-4-18(14-20)27(29, 30)31/h3-9,14-16H,10-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RQOPCQNRUSDCIB-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 { 68, 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 "572.10347" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24BrF3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "573.4" }, { 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)N4CCN(CC4)C5=CC =CC(=C5)C(F)(F)F)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)N4CCN(CC4)C5=CC =CC(=C5)C(F)(F)F)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 { 507, 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 "572.10347" } }, count { heavy-atom 37, 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 } } }