PC-Compounds ::= { { id { id cid 72511 }, 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, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166 }, element { s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 51, 52, 52, 53, 53, 53, 55, 55, 56, 56, 57, 59, 60, 60, 60, 61, 62, 63, 63, 64, 64, 64, 65, 65, 65, 66, 67, 67, 67, 69, 69, 70, 72, 72, 72, 73, 73, 74, 74, 74, 75, 75, 75, 77, 78, 78, 78, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 86, 86, 86, 87, 87, 89, 89, 90 }, aid2 { 85, 87, 88, 90, 41, 45, 43, 46, 45, 51, 43, 53, 42, 106, 44, 109, 47, 110, 48, 111, 49, 113, 52, 114, 55, 117, 54, 58, 63, 132, 62, 68, 76, 77, 79, 84, 91, 54, 115, 116, 56, 62, 118, 57, 61, 119, 58, 60, 121, 59, 61, 66, 70, 68, 74, 133, 70, 71, 71, 141, 142, 73, 78, 143, 76, 82, 147, 79, 153, 154, 80, 157, 158, 84, 160, 161, 85, 86, 88, 89, 91, 165, 166, 42, 43, 50, 44, 92, 93, 46, 94, 47, 95, 52, 96, 48, 97, 49, 54, 51, 98, 99, 100, 101, 55, 102, 103, 104, 56, 57, 105, 107, 108, 58, 112, 59, 120, 63, 65, 122, 123, 66, 64, 124, 67, 68, 125, 126, 127, 128, 69, 129, 130, 131, 71, 72, 73, 134, 135, 136, 75, 137, 76, 77, 138, 79, 139, 140, 81, 80, 144, 145, 84, 146, 148, 149, 150, 83, 151, 152, 85, 155, 156, 87, 88, 159, 162, 163, 90, 91, 164 }, 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, double, double, single, single, double, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, double, single, single } }, stereo { tetrahedral { center 41, above 3, top 42, bottom 43, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 7, top 44, bottom 41, below 92, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 4, top 6, bottom 41, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 8, top 42, bottom 46, below 94, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 3, top 47, bottom 5, below 95, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 4, top 52, bottom 44, below 96, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 9, top 45, bottom 48, below 97, parity clockwise, type tetrahedral }, tetrahedral { center 48, above 10, top 47, bottom 49, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 11, top 51, bottom 48, below 98, parity counterclockwise, type tetrahedral }, tetrahedral { center 51, above 5, top 49, bottom 55, below 102, parity any, type tetrahedral }, tetrahedral { center 53, above 6, top 56, bottom 57, below 105, parity any, type tetrahedral }, tetrahedral { center 56, above 25, top 53, bottom 58, below 112, parity any, type tetrahedral }, tetrahedral { center 60, above 27, top 63, bottom 65, below 122, parity any, type tetrahedral }, tetrahedral { center 63, above 16, top 60, bottom 64, below 124, parity any, type tetrahedral }, tetrahedral { center 64, above 63, top 67, bottom 68, below 125, parity any, type tetrahedral }, tetrahedral { center 73, above 33, top 70, bottom 75, below 137, parity any, type tetrahedral }, tetrahedral { center 74, above 30, top 76, bottom 77, below 138, parity any, type tetrahedral }, tetrahedral { center 80, above 36, top 78, bottom 84, below 146, parity any, type tetrahedral }, tetrahedral { center 86, above 38, top 87, bottom 88, below 159, 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, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166 }, conformers { { x { { 153312, 10, -4 }, { 186553, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 63671, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 83671, 10, -4 }, { 72866, 10, -4 }, { 108838, 10, -4 }, { 55958, 10, -4 }, { 122107, 10, -4 }, { 125939, 10, -4 }, { 131955, 10, -4 }, { 99259, 10, -4 }, { 10792, 10, -3 }, { 18411, 10, -3 }, { 68671, 10, -4 }, { 73279, 10, -4 }, { 50305, 10, -4 }, { 86134, 10, -4 }, { 35523, 10, -4 }, { 73279, 10, -4 }, { 119099, 10, -4 }, { 64618, 10, -4 }, { 47298, 10, -4 }, { 81939, 10, -4 }, { 142215, 10, -4 }, { 10792, 10, -3 }, { 81939, 10, -4 }, { 99259, 10, -4 }, { 168516, 10, -4 }, { 177505, 10, -4 }, { 200386, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 73671, 10, -4 }, { 85991, 10, -4 }, { 69858, 10, -4 }, { 5135, 10, -3 }, { 76286, 10, -4 }, { 42215, 10, -4 }, { 92562, 10, -4 }, { 40523, 10, -4 }, { 64618, 10, -4 }, { 10241, 10, -3 }, { 105831, 10, -4 }, { 89142, 10, -4 }, { 64618, 10, -4 }, { 99403, 10, -4 }, { 115679, 10, -4 }, { 55958, 10, -4 }, { 73279, 10, -4 }, { 55958, 10, -4 }, { 47298, 10, -4 }, { 81939, 10, -4 }, { 128947, 10, -4 }, { 90599, 10, -4 }, { 132367, 10, -4 }, { 135375, 10, -4 }, { 90599, 10, -4 }, { 99259, 10, -4 }, { 90599, 10, -4 }, { 145223, 10, -4 }, { 145635, 10, -4 }, { 155483, 10, -4 }, { 99259, 10, -4 }, { 158904, 10, -4 }, { 168865, 10, -4 }, { 159468, 10, -4 }, { 177156, 10, -4 }, { 187117, 10, -4 }, { 192709, 10, -4 }, { 190537, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 77331, 10, -4 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 57471, 10, -4 }, { 65873, 10, -4 }, { 9136, 10, -3 }, { 2, 10, 0 }, { 71771, 10, -4 }, { 62471, 10, -4 }, { 9136, 10, -3 }, { 78648, 10, -4 }, { 54912, 10, -4 }, { 40926, 10, -4 }, { 9012, 10, -3 }, { 94683, 10, -4 }, { 38002, 10, -4 }, { 10029, 10, -3 }, { 107951, 10, -4 }, { 94968, 10, -4 }, { 87022, 10, -4 }, { 83316, 10, -4 }, { 94653, 10, -4 }, { 95417, 10, -4 }, { 104152, 10, -4 }, { 114944, 10, -4 }, { 115114, 10, -4 }, { 44198, 10, -4 }, { 41928, 10, -4 }, { 50398, 10, -4 }, { 7657, 10, -3 }, { 126826, 10, -4 }, { 86614, 10, -4 }, { 94584, 10, -4 }, { 47298, 10, -4 }, { 41928, 10, -4 }, { 7657, 10, -3 }, { 9272, 10, -3 }, { 96705, 10, -4 }, { 90599, 10, -4 }, { 1462, 10, -2 }, { 144146, 10, -4 }, { 151329, 10, -4 }, { 146299, 10, -4 }, { 13953, 10, -3 }, { 145635, 10, -4 }, { 113289, 10, -4 }, { 10792, 10, -3 }, { 161589, 10, -4 }, { 155483, 10, -4 }, { 81939, 10, -4 }, { 7657, 10, -3 }, { 16811, 10, -3 }, { 104629, 10, -4 }, { 9389, 10, -3 }, { 15421, 10, -3 }, { 162186, 10, -4 }, { 198905, 10, -4 }, { 202506, 10, -4 }, { 204371, 10, -4 } }, y { { -54929, 10, -4 }, { -61561, 10, -4 }, { -29445, 10, -4 }, { -4445, 10, -4 }, { -29445, 10, -4 }, { -4445, 10, -4 }, { -34445, 10, -4 }, { -24445, 10, -4 }, { -49445, 10, -4 }, { -58105, 10, -4 }, { -49445, 10, -4 }, { 5555, 10, -4 }, { -19445, 10, -4 }, { -58105, 10, -4 }, { -9766, 10, -4 }, { 14952, 10, -4 }, { 16689, 10, -4 }, { 3819, 10, -4 }, { -32032, 10, -4 }, { 2082, 10, -4 }, { 61689, 10, -4 }, { 76689, 10, -4 }, { -94789, 10, -4 }, { -66765, 10, -4 }, { 16689, 10, -4 }, { 205, 10, -2 }, { 1368, 10, -4 }, { 13919, 10, -4 }, { 36689, 10, -4 }, { -13239, 10, -4 }, { 51689, 10, -4 }, { 51689, 10, -4 }, { 61689, 10, -4 }, { -26108, 10, -4 }, { 46689, 10, -4 }, { 81689, 10, -4 }, { 91689, 10, -4 }, { -49395, 10, -4 }, { -74975, 10, -4 }, { -88865, 10, -4 }, { -19445, 10, -4 }, { -24445, 10, -4 }, { -9445, 10, -4 }, { -19445, 10, -4 }, { -34445, 10, -4 }, { -9445, 10, -4 }, { -44445, 10, -4 }, { -49445, 10, -4 }, { -44445, 10, -4 }, { -14445, 10, -4 }, { -34445, 10, -4 }, { -4445, 10, -4 }, { 5555, 10, -4 }, { -58105, 10, -4 }, { -29445, 10, -4 }, { 7292, 10, -4 }, { 10555, 10, -4 }, { -369, 10, -4 }, { 6488, 10, -4 }, { 9028, 10, -4 }, { 2258, 10, -3 }, { 21689, 10, -4 }, { 7292, 10, -4 }, { -2105, 10, -4 }, { 18425, 10, -4 }, { 31689, 10, -4 }, { -9766, 10, -4 }, { -3842, 10, -4 }, { 36689, 10, -4 }, { 46689, 10, -4 }, { 46689, 10, -4 }, { 31689, 10, -4 }, { 51689, 10, -4 }, { -14975, 10, -4 }, { 46689, 10, -4 }, { -24372, 10, -4 }, { -7315, 10, -4 }, { 66689, 10, -4 }, { 51689, 10, -4 }, { 76689, 10, -4 }, { -9051, 10, -4 }, { -35505, 10, -4 }, { -37242, 10, -4 }, { 81689, 10, -4 }, { -46639, 10, -4 }, { -59389, 10, -4 }, { -62809, 10, -4 }, { -64981, 10, -4 }, { -77731, 10, -4 }, { -69441, 10, -4 }, { -87128, 10, -4 }, { -27545, 10, -4 }, { -3245, 10, -4 }, { -16345, 10, -4 }, { -28245, 10, -4 }, { -3245, 10, -4 }, { -50645, 10, -4 }, { -50645, 10, -4 }, { -19814, 10, -4 }, { -11345, 10, -4 }, { -9075, 10, -4 }, { -28245, 10, -4 }, { -3368, 10, -4 }, { -10271, 10, -4 }, { 2455, 10, -4 }, { -37545, 10, -4 }, { -35271, 10, -4 }, { -28368, 10, -4 }, { -21345, 10, -4 }, { -46345, 10, -4 }, { -58105, 10, -4 }, { 12041, 10, -4 }, { -46345, 10, -4 }, { 8655, 10, -4 }, { -72135, 10, -4 }, { -66765, 10, -4 }, { -16345, 10, -4 }, { 19789, 10, -4 }, { 24649, 10, -4 }, { 423, 10, -4 }, { -3382, 10, -4 }, { 3202, 10, -4 }, { 28244, 10, -4 }, { 13118, 10, -4 }, { -7931, 10, -4 }, { 20546, 10, -4 }, { 24251, 10, -4 }, { 16305, 10, -4 }, { -578, 10, -3 }, { -14515, 10, -4 }, { -13751, 10, -4 }, { 13876, 10, -4 }, { -17988, 10, -4 }, { 37058, 10, -4 }, { 28589, 10, -4 }, { 26319, 10, -4 }, { 54789, 10, -4 }, { -9149, 10, -4 }, { 41939, 10, -4 }, { 41939, 10, -4 }, { 57889, 10, -4 }, { 48589, 10, -4 }, { 64789, 10, -4 }, { 60863, 10, -4 }, { 67765, 10, -4 }, { 82889, 10, -4 }, { -21359, 10, -4 }, { -15157, 10, -4 }, { -10128, 10, -4 }, { -2945, 10, -4 }, { -36582, 10, -4 }, { -41705, 10, -4 }, { 49789, 10, -4 }, { 40489, 10, -4 }, { -36165, 10, -4 }, { -31042, 10, -4 }, { 87889, 10, -4 }, { 78589, 10, -4 }, { -65543, 10, -4 }, { 94789, 10, -4 }, { 94789, 10, -4 }, { -66095, 10, -4 }, { -68382, 10, -4 }, { -69225, 10, -4 }, { -94691, 10, -4 }, { -84115, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wavy, wavy, wavy, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic }, aid1 { 2, 2, 26, 26, 28, 28, 29, 29, 31, 31, 39, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 51, 53, 56, 57, 60, 63, 64, 66, 69, 73, 74, 80, 86, 89 }, aid2 { 88, 90, 57, 61, 59, 61, 66, 70, 70, 71, 88, 89, 3, 7, 6, 8, 3, 52, 9, 10, 11, 55, 6, 58, 59, 65, 16, 67, 69, 71, 75, 77, 36, 88, 90 } } } } } }, 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 { 265, 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 31 }, { 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 20 }, { 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 31 }, { 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 '00000371F07FFE00600000000000000000000000000162C400002C48 9000000000000001F800001E04100800000D7CF5DF07AFB996C99608AC039777740680F0ADF71A B80159B5F87C58937C1E68FDE9B745084FB602F761A1FE751C0E00000000000000000000000000 000000000000000000'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 "2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3 -oxo-propyl)amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2R, 3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyl-tetrahydropyra n-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]a mino]-3-oxo-butanoyl]amino]ethyl]-4,5-dihydrothiazol-4-yl]thiazole-4-carboxami de" }, { 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 "2-[2-[2-[[2-[[4-[[2-[[[6-amino-2-[3-amino-1-[(2,3-diamino- 3-oxopropyl)amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-[[( 2R,3S,4S,5S,6S)-3-[[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethy l)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-methyl-2-oxanyl]oxy]-3-(1H- imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-1,3-di oxobutyl]amino]ethyl]-4,5-dihydrothiazol-4-yl]-4-thiazolecarboxamide" }, { 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 "2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3 -oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R< /I>,3S,4S,5S,6S)-3-[(2S,3R,4R ,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-di hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1H-imidazol-5-yl)pro panoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4, 5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide" }, { 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 "2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3 -oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S, 4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan- 2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1H-imidazol- 5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]e thyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide" }, { 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 "2-[2-[2-[[2-[[4-[[3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-a minocarbonyl-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-(hydroxymet hyl)-3-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azanyl-2-[3-azanyl-1-[[2,3- bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyr imidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methyl-3-oxi danyl-pentanoyl]amino]-3-oxidanylidene-butanoyl]amino]ethyl]-4,5-dihydro-1,3-t hiazol-4-yl]-1,3-thiazole-4-carboxamide" }, { 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 "2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3 -keto-propyl)amino]-3-keto-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2 R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-methylol-tetrah ydropyran-2-yl]oxy-4,5-dihydroxy-3-methyl-6-methylol-tetrahydropyran-2-yl]oxy- 3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-ket o-butanoyl]amino]ethyl]-2-thiazolin-4-yl]thiazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27 (53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)3 3(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-1 8(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13- 91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9, 11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81) (H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?, 32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QRBLKGHRWFGINE-UGWAGOLRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -102, 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 "1325.47648482" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C51H75N17O21S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1326.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2 )OC3C(C(C(C(O3)CO)O)O)(C)OC4C(C(C(C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)N C(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2 )O[C@H]3[C@@]([C@H]([C@@H]([C@@H](O3)CO)O)O)(C)O[C@H]4[C@@H]([C@]([C@H](C(O4)C O)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C( =O)N)O" }, { 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 { 702, 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 "1325.47648482" } }, count { heavy-atom 91, atom-chiral 19, atom-chiral-def 9, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }