PC-Compounds ::= { { id { id cid 6473866 }, 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 }, element { 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, 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, 6, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 49, 50, 50, 50, 51, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57 }, aid2 { 14, 18, 16, 45, 19, 47, 18, 85, 33, 43, 27, 55, 24, 28, 114, 32, 42, 123, 43, 52, 30, 32, 35, 16, 19, 58, 17, 18, 22, 59, 17, 60, 61, 62, 24, 20, 63, 21, 64, 65, 31, 41, 66, 67, 68, 69, 25, 26, 36, 70, 32, 27, 71, 72, 29, 73, 74, 28, 75, 29, 76, 77, 78, 34, 43, 79, 44, 80, 81, 37, 40, 82, 38, 83, 84, 39, 86, 87, 40, 88, 42, 48, 89, 39, 90, 91, 92, 93, 50, 94, 95, 96, 46, 97, 51, 53, 98, 99, 100, 52, 101, 102, 103, 104, 105, 106, 107, 108, 51, 52, 54, 109, 110, 111, 112, 113, 115, 116, 117, 56, 118, 119, 120, 121, 122, 57, 124, 125, 126 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 16, bottom 19, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 17, top 22, bottom 18, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 17, bottom 14, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 15, bottom 4, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 20, bottom 14, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 20, top 41, bottom 31, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 25, top 26, bottom 36, below 70, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 6, top 28, bottom 25, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 8, top 27, bottom 29, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 13, top 34, bottom 43, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 37, bottom 40, below 82, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 33, top 42, bottom 48, below 89, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 46, bottom 37, below 97, parity counterclockwise, type tetrahedral }, tetrahedral { center 49, above 51, top 54, bottom 52, below 109, parity counterclockwise, type tetrahedral }, planar { left 36, ltop 23, lbottom 88, right 40, rtop 50, rbottom 33, parity opposite, type planar }, planar { left 44, ltop 31, lbottom 53, right 51, rtop 49, rbottom 113, parity same, 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 }, conformers { { x { { 8589, 10, -3 }, { 82527, 10, -4 }, { 69153, 10, -4 }, { 822, 10, -2 }, { 80032, 10, -4 }, { 118162, 10, -4 }, { 109949, 10, -4 }, { 111322, 10, -4 }, { 115968, 10, -4 }, { 64016, 10, -4 }, { 88692, 10, -4 }, { 36742, 10, -4 }, { 106012, 10, -4 }, { 7589, 10, -3 }, { 9607, 10, -3 }, { 80867, 10, -4 }, { 91025, 10, -4 }, { 9089, 10, -3 }, { 7089, 10, -3 }, { 6089, 10, -3 }, { 6089, 10, -3 }, { 10378, 10, -3 }, { 92038, 10, -4 }, { 100889, 10, -4 }, { 101886, 10, -4 }, { 88618, 10, -4 }, { 108314, 10, -4 }, { 104894, 10, -4 }, { 95046, 10, -4 }, { 97352, 10, -4 }, { 52229, 10, -4 }, { 106012, 10, -4 }, { 80032, 10, -4 }, { 97352, 10, -4 }, { 114673, 10, -4 }, { 8561, 10, -3 }, { 71371, 10, -4 }, { 106012, 10, -4 }, { 114673, 10, -4 }, { 89031, 10, -4 }, { 6955, 10, -3 }, { 62711, 10, -4 }, { 88692, 10, -4 }, { 57229, 10, -4 }, { 91898, 10, -4 }, { 53052, 10, -4 }, { 59757, 10, -4 }, { 71371, 10, -4 }, { 45981, 10, -4 }, { 98879, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 67144, 10, -4 }, { 3732, 10, -3 }, { 12459, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 75988, 10, -4 }, { 100781, 10, -4 }, { 7502, 10, -3 }, { 8994, 10, -3 }, { 96854, 10, -4 }, { 76716, 10, -4 }, { 5469, 10, -3 }, { 6089, 10, -3 }, { 66259, 10, -4 }, { 99831, 10, -4 }, { 10856, 10, -3 }, { 107728, 10, -4 }, { 94159, 10, -4 }, { 99766, 10, -4 }, { 107256, 10, -4 }, { 84633, 10, -4 }, { 83249, 10, -4 }, { 1123, 10, -2 }, { 102774, 10, -4 }, { 97166, 10, -4 }, { 89677, 10, -4 }, { 97352, 10, -4 }, { 4686, 10, -3 }, { 49129, 10, -4 }, { 85858, 10, -4 }, { 95232, 10, -4 }, { 91246, 10, -4 }, { 82165, 10, -4 }, { 116793, 10, -4 }, { 120778, 10, -4 }, { 79505, 10, -4 }, { 76741, 10, -4 }, { 109998, 10, -4 }, { 102027, 10, -4 }, { 120778, 10, -4 }, { 116793, 10, -4 }, { 7265, 10, -3 }, { 74919, 10, -4 }, { 6645, 10, -3 }, { 5805, 10, -3 }, { 89733, 10, -4 }, { 97708, 10, -4 }, { 94063, 10, -4 }, { 55672, 10, -4 }, { 47973, 10, -4 }, { 57636, 10, -4 }, { 53931, 10, -4 }, { 61878, 10, -4 }, { 77571, 10, -4 }, { 71371, 10, -4 }, { 65171, 10, -4 }, { 45981, 10, -4 }, { 97802, 10, -4 }, { 104985, 10, -4 }, { 99955, 10, -4 }, { 5956, 10, -3 }, { 109201, 10, -4 }, { 66334, 10, -4 }, { 73291, 10, -4 }, { 67953, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 12934, 10, -3 }, { 128575, 10, -4 }, { 119841, 10, -4 }, { 69744, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 } }, y { { -39262, 10, -4 }, { -57978, 10, -4 }, { -5777, 10, -3 }, { -25651, 10, -4 }, { -5119, 10, -4 }, { 3685, 10, -3 }, { -34835, 10, -4 }, { 55644, 10, -4 }, { -19183, 10, -4 }, { -5034, 10, -4 }, { -20119, 10, -4 }, { 4225, 10, -4 }, { -10119, 10, -4 }, { -39262, 10, -4 }, { -39339, 10, -4 }, { -48117, 10, -4 }, { -48156, 10, -4 }, { -30601, 10, -4 }, { -47922, 10, -4 }, { -47922, 10, -4 }, { -37922, 10, -4 }, { -45708, 10, -4 }, { 32663, 10, -4 }, { -30601, 10, -4 }, { 30926, 10, -4 }, { 4206, 10, -3 }, { 38587, 10, -4 }, { 47984, 10, -4 }, { 4972, 10, -3 }, { -5119, 10, -4 }, { -32922, 10, -4 }, { -20119, 10, -4 }, { 4881, 10, -4 }, { 4881, 10, -4 }, { -5119, 10, -4 }, { 25002, 10, -4 }, { 9881, 10, -4 }, { 9881, 10, -4 }, { 4881, 10, -4 }, { 15605, 10, -4 }, { -32922, 10, -4 }, { 4881, 10, -4 }, { -10119, 10, -4 }, { -24261, 10, -4 }, { -6147, 10, -3 }, { 7469, 10, -4 }, { -61191, 10, -4 }, { 19881, 10, -4 }, { -9602, 10, -4 }, { 13869, 10, -4 }, { -14602, 10, -4 }, { 398, 10, -4 }, { -25567, 10, -4 }, { -14602, 10, -4 }, { 44511, 10, -4 }, { -9602, 10, -4 }, { -14602, 10, -4 }, { -30762, 10, -4 }, { -35308, 10, -4 }, { -50181, 10, -4 }, { -54261, 10, -4 }, { -50269, 10, -4 }, { -50042, 10, -4 }, { -47922, 10, -4 }, { -54122, 10, -4 }, { -41022, 10, -4 }, { -50488, 10, -4 }, { -49656, 10, -4 }, { -40928, 10, -4 }, { 26836, 10, -4 }, { 251, 10, -2 }, { 27826, 10, -4 }, { 46809, 10, -4 }, { 3896, 10, -3 }, { 43336, 10, -4 }, { 5381, 10, -3 }, { 55546, 10, -4 }, { 5282, 10, -3 }, { -13619, 10, -4 }, { -29822, 10, -4 }, { -38291, 10, -4 }, { 276, 10, -3 }, { 10707, 10, -4 }, { 3804, 10, -4 }, { -19452, 10, -4 }, { -10945, 10, -4 }, { -4043, 10, -4 }, { 26079, 10, -4 }, { 12981, 10, -4 }, { 1463, 10, -3 }, { 1463, 10, -3 }, { 3804, 10, -4 }, { 10707, 10, -4 }, { -38291, 10, -4 }, { -29822, 10, -4 }, { -27552, 10, -4 }, { 793, 10, -4 }, { -6728, 10, -3 }, { -63635, 10, -4 }, { -5566, 10, -3 }, { 13088, 10, -4 }, { 11025, 10, -4 }, { -55365, 10, -4 }, { -63312, 10, -4 }, { -67017, 10, -4 }, { 19881, 10, -4 }, { 26081, 10, -4 }, { 19881, 10, -4 }, { -15802, 10, -4 }, { 7763, 10, -4 }, { 12792, 10, -4 }, { 19975, 10, -4 }, { -10828, 10, -4 }, { 6147, 10, -3 }, { -31714, 10, -4 }, { -26376, 10, -4 }, { -1942, 10, -3 }, { -19352, 10, -4 }, { -19352, 10, -4 }, { 40525, 10, -4 }, { 4926, 10, -3 }, { 48496, 10, -4 }, { -7406, 10, -4 }, { -3402, 10, -4 }, { -11502, 10, -4 }, { -20802, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up }, aid1 { 14, 15, 16, 18, 19, 21, 23, 27, 28, 30, 33, 37, 42, 49 }, aid2 { 58, 22, 2, 4, 3, 41, 36, 6, 8, 79, 40, 48, 10, 54 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 148, 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 "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371F07E3C000000000000000000000000000000000000003C48 80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000 00080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-allyl-1 ,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-v inyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1 .04,9]octacos-18-ene-2,3,10,16-tetrone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihyd roxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25 -dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22 .3.1.04,9]octacos-18-ene-2,3,10,16-tetrone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14 -dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-metho xycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2 -enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,1 6-tetrone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihyd roxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25 -dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22 .3.1.04,9]octacos-18-ene-2,3,10,16-tetrone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-23,25-dime thoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13 ,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-prop-2-enyl-11,28-dioxa-4-azatricy clo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-allyl-1 ,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-v inyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1 .04,9]octacos-18-ene-2,3,10,16-diquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8 )40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(2 9(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34, 36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,3 2-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QJJXYPPXXYFBGM-LJIGMGMYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "803.48197664" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C44H69NO12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "804.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C =C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3 CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C @@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 178, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "803.48197664" } }, count { heavy-atom 57, atom-chiral 14, atom-chiral-def 14, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }