PC-Compounds ::= { { id { id cid 56588067 }, 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 { br, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 42, 42, 43, 43, 44, 45 }, aid2 { 41, 45, 45, 45, 46, 75, 46, 15, 16, 18, 17, 20, 58, 17, 21, 31, 33, 32, 35, 13, 14, 17, 47, 15, 48, 49, 16, 50, 51, 52, 53, 54, 55, 19, 56, 57, 22, 23, 21, 24, 25, 26, 59, 27, 60, 29, 61, 30, 62, 28, 63, 28, 64, 31, 30, 65, 66, 32, 34, 35, 36, 37, 38, 39, 40, 67, 42, 68, 43, 69, 41, 70, 41, 71, 44, 72, 44, 73, 74, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 51422, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 130025, 10, -4 }, { 121978, 10, -4 }, { 138072, 10, -4 }, { 86724, 10, -4 }, { 86724, 10, -4 }, { 130025, 10, -4 }, { 121365, 10, -4 }, { 138685, 10, -4 }, { 121365, 10, -4 }, { 138685, 10, -4 }, { 130025, 10, -4 }, { 130025, 10, -4 }, { 121365, 10, -4 }, { 125025, 10, -4 }, { 135025, 10, -4 }, { 121365, 10, -4 }, { 112704, 10, -4 }, { 120025, 10, -4 }, { 140025, 10, -4 }, { 112704, 10, -4 }, { 104044, 10, -4 }, { 104044, 10, -4 }, { 125025, 10, -4 }, { 135025, 10, -4 }, { 95384, 10, -4 }, { 95384, 10, -4 }, { 78064, 10, -4 }, { 104044, 10, -4 }, { 78064, 10, -4 }, { 69124, 10, -4 }, { 104044, 10, -4 }, { 112704, 10, -4 }, { 69124, 10, -4 }, { 60063, 10, -4 }, { 60063, 10, -4 }, { 112704, 10, -4 }, { 121365, 10, -4 }, { 121365, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 135394, 10, -4 }, { 119244, 10, -4 }, { 115259, 10, -4 }, { 144791, 10, -4 }, { 140806, 10, -4 }, { 115259, 10, -4 }, { 119244, 10, -4 }, { 140806, 10, -4 }, { 144791, 10, -4 }, { 132146, 10, -4 }, { 136131, 10, -4 }, { 116084, 10, -4 }, { 126734, 10, -4 }, { 112704, 10, -4 }, { 113825, 10, -4 }, { 146225, 10, -4 }, { 112704, 10, -4 }, { 98675, 10, -4 }, { 121925, 10, -4 }, { 138125, 10, -4 }, { 69196, 10, -4 }, { 98675, 10, -4 }, { 112704, 10, -4 }, { 69196, 10, -4 }, { 54706, 10, -4 }, { 112704, 10, -4 }, { 126734, 10, -4 }, { 126734, 10, -4 }, { 3135, 10, -3 } }, y { { 20958, 10, -4 }, { 58924, 10, -4 }, { 72584, 10, -4 }, { 55264, 10, -4 }, { 63924, 10, -4 }, { 78924, 10, -4 }, { 662, 10, -2 }, { 102036, 10, -4 }, { 102036, 10, -4 }, { 412, 10, -2 }, { 212, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 962, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 111498, 10, -4 }, { 111498, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 120159, 10, -4 }, { 120159, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 128819, 10, -4 }, { 128819, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 41547, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 20853, 10, -4 }, { 36408, 10, -4 }, { 25992, 10, -4 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 63924, 10, -4 }, { 68924, 10, -4 }, { 893, 10, -2 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 10011, 10, -3 }, { 381, 10, -2 }, { 624, 10, -2 }, { 120159, 10, -4 }, { 120159, 10, -4 }, { 3, 10, 0 }, { 543, 10, -2 }, { 134188, 10, -4 }, { 134188, 10, -4 }, { 47746, 10, -4 }, { 81, 10, -2 }, { 324, 10, -2 }, { 14654, 10, -4 }, { 39529, 10, -4 }, { 0, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 67024, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 29, 31, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 42, 43 }, aid2 { 17, 20, 17, 21, 31, 33, 32, 35, 22, 23, 21, 24, 25, 26, 27, 29, 30, 28, 28, 30, 32, 35, 36, 37, 38, 39, 40, 42, 43, 41, 41, 44, 44 } } } } } }, 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 { 858, 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 2 }, { 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 '00000371E07FB1800010000000000000000000000001600000003C78 C1820000000058B1FE00001F0050080001AD08C19F1431D8B7C99200A80326F26C0082802DA112 A40999203874B88868E2C09991942008689002C8CA371080C00E40002000010000208000400002 000040000000000000'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-[[4-(1H-benzimidazol-2-yl)-1-piperidyl]methyl]phenyl] -6-bromo-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid" }, { 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-[[4-(1H-benzimidazol-2-yl)-1-piperidinyl]methyl]pheny l]-6-bromo-3-phenylquinoxaline;2,2,2-trifluoroacetic acid" }, { 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-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methy l]phenyl]-6-bromo-3-phenylquinoxaline;2,2,2-trifluoroacetic acid" }, { 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-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pheny l]-6-bromo-3-phenylquinoxaline;2,2,2-trifluoroacetic acid" }, { 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-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pheny l]-6-bromanyl-3-phenyl-quinoxaline;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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-[[4-(1H-benzimidazol-2-yl)piperidino]methyl]phenyl]-6 -bromo-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H28BrN5.C2HF3O2/c34-26-14-15-29-30(20-26)36-31 (23-6-2-1-3-7-23)32(35-29)24-12-10-22(11-13-24)21-39-18-16-25(17-19-39)33-37-2 7-8-4-5-9-28(27)38-33;3-2(4,5)1(6)7/h1-15,20,25H,16-19,21H2,(H,37,38);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DVZMHYXLBBRFRH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "687.14567" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C35H29BrF3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "688.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=NC3=CC=CC=C3N2)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6 )Br)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=NC3=CC=CC=C3N2)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6 )Br)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O" }, { 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 { 95, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "687.14567" } }, count { heavy-atom 46, 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 2, tautomers -1 } } }