PC-Compounds ::= { { id { id cid 71492580 }, 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, 152, 153, 154 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 52, 52, 52, 53, 53, 53, 55, 55, 56, 56, 57, 57, 58, 58, 58, 59, 60, 60, 62, 62, 63, 63, 64, 64, 64, 65, 67, 67, 67, 67, 68, 68, 69, 69, 69, 71, 71, 72, 72, 72, 73, 73, 73 }, aid2 { 39, 55, 40, 55, 58, 54, 122, 54, 56, 60, 57, 127, 59, 128, 60, 64, 61, 131, 61, 62, 134, 63, 135, 65, 136, 66, 137, 66, 70, 74, 153, 74, 75, 154, 75, 70, 72, 146, 68, 147, 148, 71, 151, 152, 27, 28, 30, 41, 27, 29, 37, 43, 40, 76, 33, 36, 44, 31, 32, 77, 32, 78, 79, 39, 49, 50, 80, 81, 34, 45, 35, 46, 82, 38, 47, 52, 38, 83, 84, 42, 85, 86, 87, 88, 42, 89, 45, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 48, 102, 103, 51, 104, 105, 51, 53, 54, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 56, 120, 57, 121, 59, 123, 59, 61, 124, 125, 62, 126, 63, 129, 65, 130, 65, 66, 132, 133, 68, 69, 138, 139, 70, 140, 71, 141, 142, 143, 144, 73, 74, 145, 75, 149, 150 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, 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, 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 25, above 27, top 30, bottom 28, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 27, top 37, bottom 29, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 25, top 26, bottom 40, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 25, top 33, bottom 36, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 26, top 32, bottom 31, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 33, top 35, bottom 46, below 82, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 34, top 38, bottom 47, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 1, top 42, bottom 31, below 89, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 46, top 51, bottom 53, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 1, top 3, bottom 56, below 120, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 6, top 55, bottom 57, below 121, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 7, top 59, bottom 56, below 123, parity counterclockwise, type tetrahedral }, tetrahedral { center 58, above 3, top 59, bottom 61, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 8, top 57, bottom 58, below 125, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 6, top 62, bottom 9, below 126, parity counterclockwise, type tetrahedral }, tetrahedral { center 62, above 12, top 60, bottom 63, below 129, parity clockwise, type tetrahedral }, tetrahedral { center 63, above 13, top 65, bottom 62, below 130, parity counterclockwise, type tetrahedral }, tetrahedral { center 64, above 9, top 65, bottom 66, below 132, parity clockwise, type tetrahedral }, tetrahedral { center 65, above 14, top 63, bottom 64, below 133, parity clockwise, type tetrahedral }, tetrahedral { center 68, above 23, top 67, bottom 70, below 140, parity any, type tetrahedral }, tetrahedral { center 72, above 22, top 73, bottom 74, below 145, 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, 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, 152, 153, 154 }, conformers { { x { { 140348, 10, -4 }, { 123397, 10, -4 }, { 123027, 10, -4 }, { 130424, 10, -4 }, { 115559, 10, -4 }, { 140348, 10, -4 }, { 123027, 10, -4 }, { 105707, 10, -4 }, { 131687, 10, -4 }, { 97046, 10, -4 }, { 105707, 10, -4 }, { 157668, 10, -4 }, { 157668, 10, -4 }, { 140348, 10, -4 }, { 123027, 10, -4 }, { 114367, 10, -4 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 149358, 10, -4 }, { 140597, 10, -4 }, { 140717, 10, -4 }, { 14932, 10, -3 }, { 149598, 10, -4 }, { 158478, 10, -4 }, { 149723, 10, -4 }, { 158598, 10, -4 }, { 14064, 10, -3 }, { 14044, 10, -3 }, { 1494, 10, -2 }, { 1584, 10, -2 }, { 131098, 10, -4 }, { 15844, 10, -3 }, { 140348, 10, -4 }, { 132038, 10, -4 }, { 1592, 10, -2 }, { 130972, 10, -4 }, { 131956, 10, -4 }, { 159174, 10, -4 }, { 131999, 10, -4 }, { 1309, 10, -2 }, { 149441, 10, -4 }, { 130691, 10, -4 }, { 159723, 10, -4 }, { 15479, 10, -3 }, { 140024, 10, -4 }, { 158001, 10, -4 }, { 120692, 10, -4 }, { 125558, 10, -4 }, { 131687, 10, -4 }, { 131687, 10, -4 }, { 123027, 10, -4 }, { 114367, 10, -4 }, { 114367, 10, -4 }, { 140348, 10, -4 }, { 105707, 10, -4 }, { 149008, 10, -4 }, { 149008, 10, -4 }, { 131687, 10, -4 }, { 140348, 10, -4 }, { 123027, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 148062, 10, -4 }, { 156991, 10, -4 }, { 164598, 10, -4 }, { 160501, 10, -4 }, { 160756, 10, -4 }, { 164694, 10, -4 }, { 133179, 10, -4 }, { 160468, 10, -4 }, { 164513, 10, -4 }, { 129075, 10, -4 }, { 124977, 10, -4 }, { 164545, 10, -4 }, { 160553, 10, -4 }, { 145723, 10, -4 }, { 1603, 10, -2 }, { 165301, 10, -4 }, { 158099, 10, -4 }, { 124876, 10, -4 }, { 128814, 10, -4 }, { 135077, 10, -4 }, { 126599, 10, -4 }, { 128835, 10, -4 }, { 158121, 10, -4 }, { 165284, 10, -4 }, { 160228, 10, -4 }, { 126618, 10, -4 }, { 124772, 10, -4 }, { 128923, 10, -4 }, { 155546, 10, -4 }, { 151554, 10, -4 }, { 159771, 10, -4 }, { 165923, 10, -4 }, { 159675, 10, -4 }, { 149444, 10, -4 }, { 157931, 10, -4 }, { 160135, 10, -4 }, { 143979, 10, -4 }, { 135996, 10, -4 }, { 161163, 10, -4 }, { 163335, 10, -4 }, { 154839, 10, -4 }, { 120597, 10, -4 }, { 114493, 10, -4 }, { 120788, 10, -4 }, { 131687, 10, -4 }, { 137057, 10, -4 }, { 127242, 10, -4 }, { 128397, 10, -4 }, { 114367, 10, -4 }, { 108998, 10, -4 }, { 145717, 10, -4 }, { 117658, 10, -4 }, { 105707, 10, -4 }, { 154377, 10, -4 }, { 149008, 10, -4 }, { 91677, 10, -4 }, { 126318, 10, -4 }, { 134978, 10, -4 }, { 157668, 10, -4 }, { 163038, 10, -4 }, { 145717, 10, -4 }, { 128397, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 5404, 10, -3 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 28059, 10, -4 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 57331, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 65991, 10, -4 }, { 7136, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 } }, y { { 631, 10, -2 }, { 105002, 10, -4 }, { 631, 10, -2 }, { 168819, 10, -4 }, { 159928, 10, -4 }, { 431, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 581, 10, -2 }, { 731, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 7052, 10, -3 }, { 8052, 10, -3 }, { 9552, 10, -3 }, { 5552, 10, -3 }, { 7052, 10, -3 }, { 8552, 10, -3 }, { 8052, 10, -3 }, { 11552, 10, -3 }, { 110102, 10, -4 }, { 94653, 10, -4 }, { 105069, 10, -4 }, { 120102, 10, -4 }, { 8941, 10, -3 }, { 105069, 10, -4 }, { 78561, 10, -4 }, { 94653, 10, -4 }, { 125069, 10, -4 }, { 135483, 10, -4 }, { 140795, 10, -4 }, { 125206, 10, -4 }, { 8941, 10, -3 }, { 135622, 10, -4 }, { 731, 10, -2 }, { 110035, 10, -4 }, { 111877, 10, -4 }, { 78561, 10, -4 }, { 99687, 10, -4 }, { 118404, 10, -4 }, { 120035, 10, -4 }, { 140653, 10, -4 }, { 151645, 10, -4 }, { 151501, 10, -4 }, { 78638, 10, -4 }, { 6994, 10, -3 }, { 157034, 10, -4 }, { 145895, 10, -4 }, { 151346, 10, -4 }, { 160083, 10, -4 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 581, 10, -2 }, { 481, 10, -2 }, { 331, 10, -2 }, { 631, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 9552, 10, -3 }, { 8552, 10, -3 }, { 10052, 10, -3 }, { 8052, 10, -3 }, { 11052, 10, -3 }, { 8052, 10, -3 }, { 7052, 10, -3 }, { 8552, 10, -3 }, { 6552, 10, -3 }, { 100791, 10, -4 }, { 85217, 10, -4 }, { 104079, 10, -4 }, { 11093, 10, -3 }, { 88841, 10, -4 }, { 95785, 10, -4 }, { 131064, 10, -4 }, { 119361, 10, -4 }, { 126243, 10, -4 }, { 95271, 10, -4 }, { 8842, 10, -3 }, { 134537, 10, -4 }, { 141451, 10, -4 }, { 7001, 10, -3 }, { 105775, 10, -4 }, { 112977, 10, -4 }, { 117978, 10, -4 }, { 79693, 10, -4 }, { 72749, 10, -4 }, { 105044, 10, -4 }, { 102807, 10, -4 }, { 94329, 10, -4 }, { 112294, 10, -4 }, { 117351, 10, -4 }, { 124514, 10, -4 }, { 123115, 10, -4 }, { 141596, 10, -4 }, { 134776, 10, -4 }, { 150561, 10, -4 }, { 157474, 10, -4 }, { 72438, 10, -4 }, { 78686, 10, -4 }, { 84838, 10, -4 }, { 66798, 10, -4 }, { 64594, 10, -4 }, { 73081, 10, -4 }, { 161809, 10, -4 }, { 161747, 10, -4 }, { 140562, 10, -4 }, { 149057, 10, -4 }, { 151228, 10, -4 }, { 157546, 10, -4 }, { 151251, 10, -4 }, { 145147, 10, -4 }, { 643, 10, -2 }, { 512, 10, -2 }, { 17414, 10, -3 }, { 4, 10, 0 }, { 643, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 369, 10, -2 }, { 25, 10, -1 }, { 119, 10, -2 }, { 612, 10, -2 }, { 212, 10, -2 }, { 1, 10, 0 }, { 393, 10, -2 }, { 162, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 101346, 10, -4 }, { 94443, 10, -4 }, { 8862, 10, -3 }, { 94694, 10, -4 }, { 101597, 10, -4 }, { 116346, 10, -4 }, { 109443, 10, -4 }, { 7742, 10, -3 }, { 9172, 10, -3 }, { 8362, 10, -3 }, { 7432, 10, -3 }, { 64694, 10, -4 }, { 71597, 10, -4 }, { 12172, 10, -3 }, { 11242, 10, -3 }, { 8362, 10, -3 }, { 5242, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wavy, wavy }, aid1 { 25, 26, 27, 28, 29, 34, 35, 39, 48, 55, 56, 57, 58, 59, 60, 62, 63, 64, 65, 68, 72 }, aid2 { 41, 43, 76, 44, 77, 82, 52, 1, 53, 1, 6, 7, 61, 8, 6, 12, 13, 66, 14, 23, 73 } } } } } }, 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 { 203, 10, 1 } }, { 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 23 }, { 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 13 }, { 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 15 }, { 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 '00000371F07F3E000000000000000000000000000000000000003468 C1820000000000C00000001E00100800000F3CF18007020802C006008802A1D218020000002000 00000881C8004813501E00812436400007B6009F0103DBEDFCCF8000000000000000C000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8 aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4 a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro xy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;2-(2,5-diaminopentanoylamino)butanedioic acid" }, { 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 "(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS, 8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3, 4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr oxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;2-[(2,5-diamino-1-oxopentyl)amino]butanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,3S,4S,5R,6R)-6-[(2< I>S,3R,4S,5S,6S)-2-[[(3S,4aR< /I>,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6 b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12 ,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dih ydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-(2,5-diaminopentanoylamino)butanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8 aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4 a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro xyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-(2,5-diaminopentanoylamino)butanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8 aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanyli dene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4 ,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;2-[2,5-bis(azanyl)pentanoylamino]butanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8 aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3, 4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;2-(2,5-diaminopentanoylamino)succinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C42H62O16.C9H17N3O5/c1-37(2)21-8-11-42(7)31(20(43 )16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)5 5-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)5 0;10-3-1-2-5(11)8(15)12-6(9(16)17)4-7(13)14/h16,19,21-31,34-35,44-48H,8-15,17H 2,1-7H3,(H,49,50)(H,51,52)(H,53,54);5-6H,1-4,10-11H2,(H,12,15)(H,13,14)(H,16,1 7)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42 +;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DKICEUGAPVJMEB-OOFFSTKBSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1069.52060654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C51H79N3O21" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1070.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5 )C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C(CC(C(=O)NC(CC(=O )O)C(=O)O)N)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@ H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O )O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C(CC(C(=O)NC(CC( =O)O)C(=O)O)N)CN" }, { 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 { 423, 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 "1069.52060654" } }, count { heavy-atom 75, atom-chiral 21, atom-chiral-def 19, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }