PC-Compounds ::= { { id { id cid 70486975 }, 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 }, element { br, br, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 19, 69, 22, 29, 21, 8, 13, 45, 15, 17, 23, 8, 9, 10, 11, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 14, 15, 19, 18, 46, 47, 16, 48, 49, 21, 20, 50, 51, 19, 24, 22, 52, 53, 28, 54, 55, 25, 56, 57, 26, 58, 27, 59, 30, 31, 27, 60, 61, 62, 63, 64, 32, 33, 32, 65, 33, 66, 67, 68 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 35259, 10, -4 }, { 59463, 10, -4 }, { 74399, 10, -4 }, { 2858, 10, -3 }, { 100182, 10, -4 }, { 2269, 10, -3 }, { 113074, 10, -4 }, { 103289, 10, -4 }, { 122859, 10, -4 }, { 111012, 10, -4 }, { 115136, 10, -4 }, { 37988, 10, -4 }, { 90397, 10, -4 }, { 47988, 10, -4 }, { 32152, 10, -4 }, { 52988, 10, -4 }, { 2269, 10, -3 }, { 87291, 10, -4 }, { 32152, 10, -4 }, { 62988, 10, -4 }, { 35259, 10, -4 }, { 77506, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 45044, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 67988, 10, -4 }, { 64614, 10, -4 }, { 51722, 10, -4 }, { 4815, 10, -3 }, { 61507, 10, -4 }, { 57935, 10, -4 }, { 97151, 10, -4 }, { 103083, 10, -4 }, { 12158, 10, -3 }, { 128926, 10, -4 }, { 124138, 10, -4 }, { 104945, 10, -4 }, { 109733, 10, -4 }, { 117079, 10, -4 }, { 121203, 10, -4 }, { 116415, 10, -4 }, { 109069, 10, -4 }, { 104323, 10, -4 }, { 84259, 10, -4 }, { 90192, 10, -4 }, { 46912, 10, -4 }, { 53814, 10, -4 }, { 54065, 10, -4 }, { 47162, 10, -4 }, { 93429, 10, -4 }, { 87496, 10, -4 }, { 61912, 10, -4 }, { 68814, 10, -4 }, { 71367, 10, -4 }, { 773, 10, -2 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 73358, 10, -4 }, { 71088, 10, -4 }, { 62619, 10, -4 }, { 49796, 10, -4 }, { 4401, 10, -3 }, { 65648, 10, -4 }, { 59862, 10, -4 }, { 69463, 10, -4 } }, y { { 93908, 10, -4 }, { 119031, 10, -4 }, { 50554, 10, -4 }, { 5136, 10, -3 }, { 27419, 10, -4 }, { 71355, 10, -4 }, { 15852, 10, -4 }, { 17914, 10, -4 }, { 1379, 10, -3 }, { 6067, 10, -4 }, { 25637, 10, -4 }, { 76355, 10, -4 }, { 29481, 10, -4 }, { 76355, 10, -4 }, { 68308, 10, -4 }, { 85016, 10, -4 }, { 81355, 10, -4 }, { 38987, 10, -4 }, { 84403, 10, -4 }, { 85016, 10, -4 }, { 58803, 10, -4 }, { 41049, 10, -4 }, { 66355, 10, -4 }, { 86355, 10, -4 }, { 5674, 10, -3 }, { 71355, 10, -4 }, { 81355, 10, -4 }, { 93676, 10, -4 }, { 52616, 10, -4 }, { 64184, 10, -4 }, { 47235, 10, -4 }, { 62121, 10, -4 }, { 45173, 10, -4 }, { 1704, 10, -3 }, { 11717, 10, -4 }, { 7723, 10, -4 }, { 12511, 10, -4 }, { 19856, 10, -4 }, { 7345, 10, -4 }, { 0, 10, 0 }, { 4788, 10, -4 }, { 24358, 10, -4 }, { 31704, 10, -4 }, { 26915, 10, -4 }, { 32034, 10, -4 }, { 28608, 10, -4 }, { 23285, 10, -4 }, { 70249, 10, -4 }, { 74235, 10, -4 }, { 91121, 10, -4 }, { 87136, 10, -4 }, { 3986, 10, -3 }, { 45183, 10, -4 }, { 7891, 10, -3 }, { 82895, 10, -4 }, { 40175, 10, -4 }, { 34852, 10, -4 }, { 60155, 10, -4 }, { 92555, 10, -4 }, { 68255, 10, -4 }, { 84455, 10, -4 }, { 90576, 10, -4 }, { 99045, 10, -4 }, { 96776, 10, -4 }, { 70077, 10, -4 }, { 42621, 10, -4 }, { 66736, 10, -4 }, { 3928, 10, -3 }, { 119031, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 12, 12, 17, 17, 23, 24, 25, 25, 26, 29, 29, 30, 31 }, aid2 { 15, 17, 23, 15, 19, 19, 24, 26, 27, 30, 31, 27, 32, 33, 32, 33 } } } } } }, 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 { 571, 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 3 }, { 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 12 }, { 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 '00000371F07B30000018000000000000000000000001600000003C40 0000000000005801F000001E0050000001AE0CE19E063EC6B3CC1C00A803B47744008288203722 2408D8A1BE6CF80C26F2C4B5BB863928E6D011C8EB9798CDE0DE20000000000000004000000000 000000000000000000'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-bromo-2-butyl-indolizin-3-yl)-[4-[3-(2,2-dimethylpropyl amino)propoxy]phenyl]methanone;hydrobromide" }, { 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-bromo-2-butyl-3-indolizinyl)-[4-[3-(2,2-dimethylpropyla mino)propoxy]phenyl]methanone;hydrobromide" }, { 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-bromo-2-butylindolizin-3-yl)-[4-[3-(2,2-dimethylpropyla mino)propoxy]phenyl]methanone;hydrobromide" }, { 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-bromo-2-butylindolizin-3-yl)-[4-[3-(2,2-dimethylpropyla mino)propoxy]phenyl]methanone;hydrobromide" }, { 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-bromanyl-2-butyl-indolizin-3-yl)-[4-[3-(2,2-dimethylpro pylamino)propoxy]phenyl]methanone;hydrobromide" }, { 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-bromo-2-butyl-indolizin-3-yl)-[4-[3-(neopentylamino)pro poxy]phenyl]methanone;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H35BrN2O2.BrH/c1-5-6-10-22-24(28)23-11-7-8-17- 30(23)25(22)26(31)20-12-14-21(15-13-20)32-18-9-16-29-19-27(2,3)4;/h7-8,11-15,1 7,29H,5-6,9-10,16,18-19H2,1-4H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WFWMOSNXVLOCBW-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 "580.11230" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H36Br2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "580.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(N2C=CC=CC2=C1Br)C(=O)C3=CC=C(C=C3)OCCCNCC(C)(C)C. Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=C(N2C=CC=CC2=C1Br)C(=O)C3=CC=C(C=C3)OCCCNCC(C)(C)C. Br" }, { 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 { 427, 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 "578.11435" } }, count { heavy-atom 33, 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 } } }