PC-Compounds ::= { { id { id cid 40704 }, 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 }, element { br, o, o, o, o, 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, 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, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 27, 17, 18, 23, 24, 28, 31, 30, 32, 19, 20, 21, 22, 8, 10, 11, 33, 9, 14, 15, 10, 12, 34, 35, 36, 13, 16, 37, 13, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 48, 49, 50, 51, 19, 52, 53, 54, 55, 23, 56, 57, 24, 58, 59, 25, 60, 61, 62, 63, 64, 65, 26, 27, 28, 66, 29, 30, 30, 67, 68, 69, 70, 71, 72, 73 }, order { 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, 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, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 16, below 37, parity any, 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 }, conformers { { x { { 31856, 10, -4 }, { 566, 10, -2 }, { 2, 10, 0 }, { 67174, 10, -4 }, { 50213, 10, -4 }, { 39988, 10, -4 }, { 76592, 10, -4 }, { 90582, 10, -4 }, { 79181, 10, -4 }, { 71815, 10, -4 }, { 64382, 10, -4 }, { 58848, 10, -4 }, { 56092, 10, -4 }, { 95582, 10, -4 }, { 99242, 10, -4 }, { 64731, 10, -4 }, { 56251, 10, -4 }, { 48119, 10, -4 }, { 48468, 10, -4 }, { 35293, 10, -4 }, { 34689, 10, -4 }, { 48817, 10, -4 }, { 25299, 10, -4 }, { 24695, 10, -4 }, { 49166, 10, -4 }, { 57996, 10, -4 }, { 40686, 10, -4 }, { 58345, 10, -4 }, { 41035, 10, -4 }, { 49864, 10, -4 }, { 75655, 10, -4 }, { 41733, 10, -4 }, { 78493, 10, -4 }, { 83684, 10, -4 }, { 74993, 10, -4 }, { 65683, 10, -4 }, { 5896, 10, -3 }, { 58798, 10, -4 }, { 52705, 10, -4 }, { 50343, 10, -4 }, { 53181, 10, -4 }, { 90212, 10, -4 }, { 98682, 10, -4 }, { 100951, 10, -4 }, { 102342, 10, -4 }, { 104612, 10, -4 }, { 96142, 10, -4 }, { 67054, 10, -4 }, { 70796, 10, -4 }, { 53928, 10, -4 }, { 50186, 10, -4 }, { 45797, 10, -4 }, { 42055, 10, -4 }, { 50791, 10, -4 }, { 54533, 10, -4 }, { 3443, 10, -3 }, { 4119, 10, -3 }, { 40437, 10, -4 }, { 334, 10, -2 }, { 54957, 10, -4 }, { 50733, 10, -4 }, { 19551, 10, -4 }, { 26588, 10, -4 }, { 25558, 10, -4 }, { 18798, 10, -4 }, { 63254, 10, -4 }, { 35777, 10, -4 }, { 7894, 10, -3 }, { 80913, 10, -4 }, { 72369, 10, -4 }, { 38447, 10, -4 }, { 36475, 10, -4 }, { 45018, 10, -4 } }, y { { -27319, 10, -4 }, { 8566, 10, -4 }, { -12724, 10, -4 }, { -46098, 10, -4 }, { -56696, 10, -4 }, { -12026, 10, -4 }, { 4251, 10, -3 }, { 42598, 10, -4 }, { 52169, 10, -4 }, { 61995, 10, -4 }, { 33853, 10, -4 }, { 49058, 10, -4 }, { 39445, 10, -4 }, { 33938, 10, -4 }, { 47598, 10, -4 }, { 23859, 10, -4 }, { 1856, 10, -3 }, { 3267, 10, -4 }, { -6727, 10, -4 }, { -20855, 10, -4 }, { -3545, 10, -4 }, { -16721, 10, -4 }, { -21204, 10, -4 }, { -3894, 10, -4 }, { -26714, 10, -4 }, { -31409, 10, -4 }, { -32014, 10, -4 }, { -41403, 10, -4 }, { -42008, 10, -4 }, { -46702, 10, -4 }, { -40799, 10, -4 }, { -61995, 10, -4 }, { 36608, 10, -4 }, { 56431, 10, -4 }, { 67319, 10, -4 }, { 62915, 10, -4 }, { 30848, 10, -4 }, { 55258, 10, -4 }, { 49896, 10, -4 }, { 41768, 10, -4 }, { 33971, 10, -4 }, { 30838, 10, -4 }, { 28569, 10, -4 }, { 37038, 10, -4 }, { 42229, 10, -4 }, { 50698, 10, -4 }, { 52968, 10, -4 }, { 18111, 10, -4 }, { 25149, 10, -4 }, { 24309, 10, -4 }, { 17271, 10, -4 }, { 9016, 10, -4 }, { 1978, 10, -4 }, { -12475, 10, -4 }, { -5438, 10, -4 }, { -26995, 10, -4 }, { -22771, 10, -4 }, { -1223, 10, -4 }, { 2519, 10, -4 }, { -17584, 10, -4 }, { -10824, 10, -4 }, { -23527, 10, -4 }, { -27269, 10, -4 }, { 2245, 10, -4 }, { -1978, 10, -4 }, { -28124, 10, -4 }, { -45293, 10, -4 }, { -46057, 10, -4 }, { -37513, 10, -4 }, { -35541, 10, -4 }, { -56738, 10, -4 }, { -65281, 10, -4 }, { -67253, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 11, 25, 25, 26, 27, 28, 29 }, aid2 { 10, 12, 16, 26, 27, 28, 29, 30, 30 } } } } } }, charge 1, 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 { 596, 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 4 }, { 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 10 }, { 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 '00000371F07A38000010000000000000000000006000000000003C60 C1000000000000010000001E0040000001AF04E198063206830004008002204200008208002020 040088000E8CA80F262284B11B87302A64C0119AAA17B0D0F20FA01001008000C000C020060100 218000000000000000'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 "4-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-(6,6-dime thylnorpinan-2-yl)ethoxy]ethyl]morpholin-4-ium" }, { 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 "4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimet hyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium" }, { 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 "4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimet hyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium" }, { 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 "4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimet hyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium" }, { 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 "4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-(6,6-d imethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium" }, { 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 "4-(2-bromo-4,5-dimethoxy-benzyl)-4-[2-[2-(6,6-dimethylnorp inan-2-yl)ethoxy]ethyl]morpholin-4-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31 -12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22 H,5-14,16,18H2,1-4H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DDHUTBKXLWCZCO-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 { 54, 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 "510.22190" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H41BrNO4+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "511.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C" }, { 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 { 369, 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 "510.22190" } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }