PC-Compounds ::= { { id { id cid 6442177 }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151 }, element { o, o, o, o, o, o, o, o, o, o, 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, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 43, 43, 43, 45, 45, 45, 46, 46, 47, 47, 48, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 53, 54, 54, 55, 55, 56, 56, 56, 57, 57, 57, 58, 59, 59, 59, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 65, 65, 66, 66, 66, 67, 68, 68, 68 }, aid2 { 21, 30, 20, 36, 24, 33, 29, 31, 29, 116, 33, 37, 42, 46, 121, 44, 47, 57, 52, 138, 55, 68, 58, 27, 38, 44, 17, 18, 19, 69, 20, 70, 71, 22, 72, 73, 23, 74, 75, 21, 76, 22, 77, 78, 79, 24, 25, 80, 26, 81, 82, 83, 84, 37, 85, 86, 33, 34, 87, 29, 32, 45, 88, 42, 46, 89, 90, 35, 41, 91, 35, 92, 93, 39, 96, 97, 94, 95, 98, 99, 100, 43, 40, 101, 102, 40, 103, 104, 105, 106, 47, 107, 108, 44, 48, 49, 109, 110, 111, 112, 113, 114, 50, 115, 117, 118, 119, 51, 120, 53, 54, 52, 56, 55, 122, 123, 124, 125, 60, 126, 58, 127, 128, 129, 130, 131, 132, 133, 59, 61, 63, 134, 64, 135, 62, 136, 137, 65, 66, 139, 140, 141, 142, 67, 143, 67, 144, 145, 146, 147, 148, 149, 150, 151 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, 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, 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, double, 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, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 17, top 18, bottom 19, below 69, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 21, bottom 17, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 22, below 77, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 19, top 25, bottom 24, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 26, bottom 23, below 81, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 15, top 34, bottom 33, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 29, top 32, bottom 45, below 88, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 28, bottom 5, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 35, bottom 41, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 37, top 49, bottom 48, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 11, top 41, bottom 50, below 115, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 12, top 55, bottom 51, below 122, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 13, top 58, bottom 52, below 127, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 58, top 61, bottom 63, below 134, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 61, top 65, bottom 66, below 139, parity clockwise, type tetrahedral }, planar { left 49, ltop 43, lbottom 120, right 51, rtop 56, rbottom 52, parity opposite, type planar }, planar { left 50, ltop 47, lbottom 53, right 54, rtop 126, rbottom 60, parity opposite, type planar }, planar { left 60, ltop 54, lbottom 135, right 64, rtop 143, rbottom 67, parity opposite, type planar }, planar { left 65, ltop 62, lbottom 144, right 67, rtop 148, rbottom 64, parity opposite, type planar } }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151 }, conformers { { x { { 82865, 10, -4 }, { 101658, 10, -4 }, { 90811, 10, -4 }, { 135434, 10, -4 }, { 116916, 10, -4 }, { 102055, 10, -4 }, { 62526, 10, -4 }, { 130194, 10, -4 }, { 62335, 10, -4 }, { 108113, 10, -4 }, { 116377, 10, -4 }, { 231, 10, -2 }, { 4941, 10, -3 }, { 31511, 10, -4 }, { 118113, 10, -4 }, { 88075, 10, -4 }, { 95734, 10, -4 }, { 78678, 10, -4 }, { 89811, 10, -4 }, { 93998, 10, -4 }, { 84602, 10, -4 }, { 76941, 10, -4 }, { 82151, 10, -4 }, { 82151, 10, -4 }, { 73491, 10, -4 }, { 73491, 10, -4 }, { 109453, 10, -4 }, { 135512, 10, -4 }, { 126774, 10, -4 }, { 73468, 10, -4 }, { 135434, 10, -4 }, { 144329, 10, -4 }, { 100793, 10, -4 }, { 109453, 10, -4 }, { 144289, 10, -4 }, { 99922, 10, -4 }, { 63831, 10, -4 }, { 126774, 10, -4 }, { 118113, 10, -4 }, { 126774, 10, -4 }, { 126774, 10, -4 }, { 126774, 10, -4 }, { 55171, 10, -4 }, { 118113, 10, -4 }, { 14188, 10, -3 }, { 71732, 10, -4 }, { 118113, 10, -4 }, { 52583, 10, -4 }, { 50171, 10, -4 }, { 109453, 10, -4 }, { 40171, 10, -4 }, { 331, 10, -2 }, { 109453, 10, -4 }, { 100793, 10, -4 }, { 40171, 10, -4 }, { 36344, 10, -4 }, { 10698, 10, -3 }, { 40171, 10, -4 }, { 48831, 10, -4 }, { 92133, 10, -4 }, { 57492, 10, -4 }, { 66152, 10, -4 }, { 48831, 10, -4 }, { 83472, 10, -4 }, { 66152, 10, -4 }, { 71152, 10, -4 }, { 74812, 10, -4 }, { 57343, 10, -4 }, { 93901, 10, -4 }, { 10156, 10, -3 }, { 98834, 10, -4 }, { 77601, 10, -4 }, { 72478, 10, -4 }, { 95637, 10, -4 }, { 92911, 10, -4 }, { 99824, 10, -4 }, { 89351, 10, -4 }, { 71115, 10, -4 }, { 73841, 10, -4 }, { 76782, 10, -4 }, { 89512, 10, -4 }, { 70391, 10, -4 }, { 68121, 10, -4 }, { 76591, 10, -4 }, { 77875, 10, -4 }, { 70391, 10, -4 }, { 102092, 10, -4 }, { 131481, 10, -4 }, { 72392, 10, -4 }, { 67268, 10, -4 }, { 139641, 10, -4 }, { 150433, 10, -4 }, { 146442, 10, -4 }, { 146357, 10, -4 }, { 150402, 10, -4 }, { 107333, 10, -4 }, { 103347, 10, -4 }, { 93816, 10, -4 }, { 98845, 10, -4 }, { 106028, 10, -4 }, { 128894, 10, -4 }, { 132879, 10, -4 }, { 122099, 10, -4 }, { 114128, 10, -4 }, { 132879, 10, -4 }, { 128894, 10, -4 }, { 122788, 10, -4 }, { 130759, 10, -4 }, { 6009, 10, -3 }, { 14666, 10, -3 }, { 145829, 10, -4 }, { 1371, 10, -2 }, { 72809, 10, -4 }, { 77932, 10, -4 }, { 123192, 10, -4 }, { 112144, 10, -4 }, { 58572, 10, -4 }, { 50978, 10, -4 }, { 46594, 10, -4 }, { 53271, 10, -4 }, { 61258, 10, -4 }, { 30727, 10, -4 }, { 103253, 10, -4 }, { 109453, 10, -4 }, { 115653, 10, -4 }, { 101869, 10, -4 }, { 45326, 10, -4 }, { 42072, 10, -4 }, { 33972, 10, -4 }, { 30616, 10, -4 }, { 1091, 10, -2 }, { 101154, 10, -4 }, { 104859, 10, -4 }, { 43462, 10, -4 }, { 92133, 10, -4 }, { 61477, 10, -4 }, { 53506, 10, -4 }, { 2, 10, 0 }, { 72141, 10, -4 }, { 42631, 10, -4 }, { 48831, 10, -4 }, { 55031, 10, -4 }, { 83472, 10, -4 }, { 60782, 10, -4 }, { 76521, 10, -4 }, { 74252, 10, -4 }, { 65782, 10, -4 }, { 74812, 10, -4 }, { 53569, 10, -4 }, { 62262, 10, -4 }, { 61118, 10, -4 } }, y { { -26318, 10, -4 }, { -19477, 10, -4 }, { 34502, 10, -4 }, { -888, 10, -4 }, { 5792, 10, -4 }, { 19192, 10, -4 }, { 22, 10, -1 }, { 23509, 10, -4 }, { -43006, 10, -4 }, { 19112, 10, -4 }, { -104, 10, -3 }, { 21183, 10, -4 }, { 17939, 10, -4 }, { -888, 10, -4 }, { 29112, 10, -4 }, { 3227, 10, -4 }, { -3201, 10, -4 }, { -194, 10, -4 }, { 13075, 10, -4 }, { -13049, 10, -4 }, { -1647, 10, -3 }, { -10042, 10, -4 }, { 19502, 10, -4 }, { 29502, 10, -4 }, { 14502, 10, -4 }, { 34502, 10, -4 }, { 34112, 10, -4 }, { 9292, 10, -4 }, { 4112, 10, -4 }, { -29738, 10, -4 }, { -10888, 10, -4 }, { 4247, 10, -4 }, { 29112, 10, -4 }, { 44112, 10, -4 }, { -5911, 10, -4 }, { -29325, 10, -4 }, { 31914, 10, -4 }, { 34112, 10, -4 }, { 49112, 10, -4 }, { 44112, 10, -4 }, { -15888, 10, -4 }, { 14112, 10, -4 }, { 36914, 10, -4 }, { 19112, 10, -4 }, { 17002, 10, -4 }, { -39586, 10, -4 }, { -10888, 10, -4 }, { 46574, 10, -4 }, { 28254, 10, -4 }, { -15888, 10, -4 }, { 28254, 10, -4 }, { 21183, 10, -4 }, { -25888, 10, -4 }, { -10888, 10, -4 }, { 14112, 10, -4 }, { 37493, 10, -4 }, { 238, 10, -3 }, { 4112, 10, -4 }, { -888, 10, -4 }, { -15888, 10, -4 }, { 4112, 10, -4 }, { -888, 10, -4 }, { -10888, 10, -4 }, { -10888, 10, -4 }, { -10888, 10, -4 }, { 7772, 10, -4 }, { -15888, 10, -4 }, { 11851, 10, -4 }, { 5347, 10, -4 }, { -5322, 10, -4 }, { 2168, 10, -4 }, { 5912, 10, -4 }, { -194, 10, -4 }, { 10954, 10, -4 }, { 18444, 10, -4 }, { -10929, 10, -4 }, { -20455, 10, -4 }, { -7921, 10, -4 }, { -15411, 10, -4 }, { 22602, 10, -4 }, { 25253, 10, -4 }, { 19872, 10, -4 }, { 11402, 10, -4 }, { 9133, 10, -4 }, { 38887, 10, -4 }, { 39872, 10, -4 }, { 38362, 10, -4 }, { 14003, 10, -4 }, { -23632, 10, -4 }, { -29738, 10, -4 }, { -18274, 10, -4 }, { 3163, 10, -4 }, { 10076, 10, -4 }, { -11756, 10, -4 }, { -4874, 10, -4 }, { 49938, 10, -4 }, { 43035, 10, -4 }, { -28249, 10, -4 }, { -35431, 10, -4 }, { -30402, 10, -4 }, { 28286, 10, -4 }, { 35189, 10, -4 }, { 53861, 10, -4 }, { 53861, 10, -4 }, { 43035, 10, -4 }, { 49938, 10, -4 }, { -20638, 10, -4 }, { -20638, 10, -4 }, { 40689, 10, -4 }, { 13054, 10, -4 }, { 21782, 10, -4 }, { 20951, 10, -4 }, { -45692, 10, -4 }, { -39586, 10, -4 }, { -7332, 10, -4 }, { 9749, 10, -4 }, { 48178, 10, -4 }, { 52562, 10, -4 }, { 44969, 10, -4 }, { 22885, 10, -4 }, { -49112, 10, -4 }, { 15455, 10, -4 }, { -25888, 10, -4 }, { -32088, 10, -4 }, { -25888, 10, -4 }, { -4782, 10, -4 }, { 10667, 10, -4 }, { 39866, 10, -4 }, { 43221, 10, -4 }, { 3512, 10, -3 }, { 8206, 10, -4 }, { 4501, 10, -4 }, { -3446, 10, -4 }, { -3988, 10, -4 }, { -22088, 10, -4 }, { 8861, 10, -4 }, { 8861, 10, -4 }, { 26552, 10, -4 }, { -2493, 10, -4 }, { -10888, 10, -4 }, { -17088, 10, -4 }, { -10888, 10, -4 }, { -4688, 10, -4 }, { -13988, 10, -4 }, { 4672, 10, -4 }, { 13142, 10, -4 }, { 10872, 10, -4 }, { -22088, 10, -4 }, { 6932, 10, -4 }, { 8077, 10, -4 }, { 1677, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 16, 20, 21, 23, 24, 27, 28, 29, 31, 43, 47, 52, 55, 59, 62 }, aid2 { 19, 2, 1, 25, 81, 87, 45, 5, 91, 48, 11, 12, 13, 63, 66 } } } } } }, 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 { 181, 10, 1 } }, { 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 14 }, { 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 3 }, { 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 9 }, { 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 '00000371F07E3C000000000000000000000000000000000000003C48 80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000 00080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000 008000000000000000'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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R )-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxy-cyclohex yl]-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4 -azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento ne" }, { 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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R )-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexy l]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" }, { 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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30 S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3 R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-di methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04, 9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" }, { 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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R )-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexy l]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone" }, { 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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R )-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-y l]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa -4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pen tone" }, { 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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R )-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxy-cyclohex yl]-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4 -azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-4 0-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28- 39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47( 57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26 ,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+, 43-,44+,45+,46-,48-,49+,53-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HKVAMNSJSFKALM-GKUWKFKPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 59, 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 "957.58135632" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C53H83NO14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "958.2" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 6442177" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C @@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[ C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)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 { 205, 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 "957.58135632" } }, count { heavy-atom 68, atom-chiral 15, atom-chiral-def 15, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }