PC-Compounds ::= { { id { id cid 16195939 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 63, 16, 17, 18, 62, 19, 20, 21, 9, 10, 11, 15, 9, 12, 13, 26, 10, 12, 14, 27, 11, 13, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 41, 42, 43, 44, 18, 45, 46, 19, 47, 48, 49, 22, 25, 50, 23, 51, 52, 24, 53, 54, 24, 55, 56, 57, 58, 59, 60, 61 }, 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, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 17, bottom 19, below 47, parity any, type tetrahedral }, tetrahedral { center 20, above 4, top 22, bottom 25, below 50, 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 }, conformers { { x { { 90101, 10, -4 }, { 30203, 10, -4 }, { 30203, 10, -4 }, { 47523, 10, -4 }, { 21543, 10, -4 }, { 29904, 10, -4 }, { 1318, 10, -3 }, { 14632, 10, -4 }, { 29904, 10, -4 }, { 1318, 10, -3 }, { 14632, 10, -4 }, { 21543, 10, -4 }, { 23688, 10, -4 }, { 4812, 10, -4 }, { 21542, 10, -4 }, { 30203, 10, -4 }, { 38863, 10, -4 }, { 38863, 10, -4 }, { 47523, 10, -4 }, { 56183, 10, -4 }, { 38863, 10, -4 }, { 56183, 10, -4 }, { 38863, 10, -4 }, { 47523, 10, -4 }, { 64844, 10, -4 }, { 35829, 10, -4 }, { 18256, 10, -4 }, { 13291, 10, -4 }, { 3601, 10, -3 }, { 32025, 10, -4 }, { 1106, 10, -3 }, { 7075, 10, -4 }, { 11195, 10, -4 }, { 8697, 10, -4 }, { 17843, 10, -4 }, { 25242, 10, -4 }, { 20594, 10, -4 }, { 2894, 10, -3 }, { 0, 10, 0 }, { 2881, 10, -4 }, { 19422, 10, -4 }, { 15437, 10, -4 }, { 32323, 10, -4 }, { 36308, 10, -4 }, { 40983, 10, -4 }, { 44969, 10, -4 }, { 33494, 10, -4 }, { 49644, 10, -4 }, { 53629, 10, -4 }, { 56183, 10, -4 }, { 32757, 10, -4 }, { 36742, 10, -4 }, { 62289, 10, -4 }, { 58304, 10, -4 }, { 36742, 10, -4 }, { 32757, 10, -4 }, { 51508, 10, -4 }, { 43538, 10, -4 }, { 61744, 10, -4 }, { 70213, 10, -4 }, { 67944, 10, -4 }, { 24833, 10, -4 }, { 100101, 10, -4 } }, y { { 51876, 10, -4 }, { 53975, 10, -4 }, { 73975, 10, -4 }, { 83975, 10, -4 }, { 28975, 10, -4 }, { 14492, 10, -4 }, { 14492, 10, -4 }, { 10141, 10, -4 }, { 24147, 10, -4 }, { 24147, 10, -4 }, { 20594, 10, -4 }, { 11464, 10, -4 }, { 5373, 10, -4 }, { 9664, 10, -4 }, { 38975, 10, -4 }, { 43975, 10, -4 }, { 58975, 10, -4 }, { 68975, 10, -4 }, { 73975, 10, -4 }, { 88975, 10, -4 }, { 88975, 10, -4 }, { 98975, 10, -4 }, { 98975, 10, -4 }, { 103975, 10, -4 }, { 83975, 10, -4 }, { 12664, 10, -4 }, { 18052, 10, -4 }, { 4088, 10, -4 }, { 2307, 10, -3 }, { 29973, 10, -4 }, { 29973, 10, -4 }, { 2307, 10, -3 }, { 25754, 10, -4 }, { 18798, 10, -4 }, { 6489, 10, -4 }, { 6489, 10, -4 }, { 0, 10, 0 }, { 2077, 10, -4 }, { 13573, 10, -4 }, { 3773, 10, -4 }, { 44801, 10, -4 }, { 37898, 10, -4 }, { 38149, 10, -4 }, { 45052, 10, -4 }, { 53149, 10, -4 }, { 60052, 10, -4 }, { 65875, 10, -4 }, { 68149, 10, -4 }, { 75052, 10, -4 }, { 82775, 10, -4 }, { 90052, 10, -4 }, { 83149, 10, -4 }, { 97898, 10, -4 }, { 104801, 10, -4 }, { 104801, 10, -4 }, { 97898, 10, -4 }, { 108725, 10, -4 }, { 108724, 10, -4 }, { 78606, 10, -4 }, { 80875, 10, -4 }, { 89344, 10, -4 }, { 70875, 10, -4 }, { 51876, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 18, 20 }, aid2 { 3, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 383, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07A30000400000000000000000000000000000000003C60 C1820000000000000000001E00000800000F3CE180060200030006000000000000000000000000 0000000008000003100200800006000006000093000190C0F00F00000000000000000000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(1-adamantyl)ethoxy]-3-(2-methyl-1-piperidyl)propan-2 -ol;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(1-adamantyl)ethoxy]-3-(2-methyl-1-piperidinyl)-2-pro panol;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan -2-ol;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan -2-ol;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan -2-ol;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidino)propan-2-o l;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H37NO2.ClH/c1-16-4-2-3-6-22(16)14-20(23)15-24- 7-5-21-11-17-8-18(12-21)10-19(9-17)13-21;/h16-20,23H,2-15H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JFFOAHOTZQQBAM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.2591071" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H38ClNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCCCN1CC(COCCC23CC4CC(C2)CC(C4)C3)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCCCN1CC(COCCC23CC4CC(C2)CC(C4)C3)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 327, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.2591071" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }