PC-Compounds ::= { { id { id cid 197270 }, 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, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187 }, element { 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 43, 43, 43, 45, 45, 45, 46, 46, 48, 48, 48, 49, 49, 49, 50, 50, 50, 52, 52, 52, 53, 53, 53, 54, 54, 54, 56, 56, 56, 57, 57, 57, 59, 59, 59, 60, 60, 60, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 69, 69, 70, 70, 70, 71, 71, 72, 72, 73, 73, 74, 75, 75, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 81, 81, 82, 83, 83, 84, 84, 84, 85, 85, 85, 87, 87 }, aid2 { 34, 133, 46, 74, 42, 44, 47, 51, 55, 58, 68, 71, 175, 74, 76, 83, 180, 86, 87, 185, 88, 90, 35, 42, 102, 33, 47, 103, 43, 44, 108, 39, 51, 111, 41, 55, 120, 45, 68, 134, 58, 62, 137, 63, 162, 163, 69, 89, 76, 85, 170, 75, 86, 171, 84, 88, 179, 89, 181, 182, 89, 183, 184, 90, 186, 187, 34, 42, 91, 36, 92, 37, 44, 93, 52, 53, 94, 38, 95, 96, 56, 57, 97, 40, 58, 98, 50, 59, 99, 46, 47, 100, 48, 51, 101, 49, 55, 104, 61, 105, 60, 106, 107, 54, 109, 110, 64, 112, 113, 114, 115, 116, 117, 118, 119, 66, 67, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 69, 131, 132, 72, 73, 71, 76, 135, 65, 68, 136, 138, 139, 140, 70, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 77, 78, 151, 79, 152, 80, 153, 81, 154, 75, 83, 155, 156, 157, 158, 159, 160, 161, 164, 165, 166, 82, 167, 82, 168, 169, 172, 173, 86, 87, 174, 88, 176, 177, 90, 178 }, order { single, single, single, single, double, double, double, double, double, double, double, single, single, double, 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, 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, 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, double, 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 } }, stereo { tetrahedral { center 33, above 19, top 34, bottom 42, below 91, parity any, type tetrahedral }, tetrahedral { center 34, above 1, top 33, bottom 36, below 92, parity any, type tetrahedral }, tetrahedral { center 35, above 18, top 37, bottom 44, below 93, parity any, type tetrahedral }, tetrahedral { center 39, above 21, top 40, bottom 58, below 98, parity any, type tetrahedral }, tetrahedral { center 40, above 39, top 50, bottom 59, below 99, parity any, type tetrahedral }, tetrahedral { center 41, above 22, top 46, bottom 47, below 100, parity any, type tetrahedral }, tetrahedral { center 43, above 20, top 48, bottom 51, below 101, parity any, type tetrahedral }, tetrahedral { center 45, above 23, top 49, bottom 55, below 104, parity any, type tetrahedral }, tetrahedral { center 46, above 2, top 41, bottom 61, below 105, parity any, type tetrahedral }, tetrahedral { center 62, above 24, top 71, bottom 76, below 135, parity any, type tetrahedral }, tetrahedral { center 63, above 25, top 65, bottom 68, below 136, parity any, type tetrahedral }, tetrahedral { center 71, above 10, top 62, bottom 79, below 152, parity any, type tetrahedral }, tetrahedral { center 75, above 28, top 74, bottom 83, below 155, parity any, type tetrahedral }, tetrahedral { center 84, above 29, top 86, bottom 87, below 174, parity any, type tetrahedral }, tetrahedral { center 87, above 15, top 84, bottom 90, below 178, 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, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187 }, conformers { { x { { 75821, 10, -4 }, { 107454, 10, -4 }, { 64153, 10, -4 }, { 72813, 10, -4 }, { 98794, 10, -4 }, { 81473, 10, -4 }, { 83793, 10, -4 }, { 107454, 10, -4 }, { 78793, 10, -4 }, { 98794, 10, -4 }, { 116114, 10, -4 }, { 116114, 10, -4 }, { 138043, 10, -4 }, { 124775, 10, -4 }, { 150755, 10, -4 }, { 124775, 10, -4 }, { 159416, 10, -4 }, { 55493, 10, -4 }, { 81473, 10, -4 }, { 64153, 10, -4 }, { 90134, 10, -4 }, { 98794, 10, -4 }, { 93794, 10, -4 }, { 98794, 10, -4 }, { 68793, 10, -4 }, { 40261, 10, -4 }, { 124775, 10, -4 }, { 133435, 10, -4 }, { 142095, 10, -4 }, { 23985, 10, -4 }, { 37254, 10, -4 }, { 168076, 10, -4 }, { 72813, 10, -4 }, { 79241, 10, -4 }, { 55493, 10, -4 }, { 88638, 10, -4 }, { 46832, 10, -4 }, { 38172, 10, -4 }, { 90134, 10, -4 }, { 81473, 10, -4 }, { 98794, 10, -4 }, { 64153, 10, -4 }, { 72813, 10, -4 }, { 64153, 10, -4 }, { 98794, 10, -4 }, { 107454, 10, -4 }, { 90134, 10, -4 }, { 66385, 10, -4 }, { 108795, 10, -4 }, { 81473, 10, -4 }, { 81473, 10, -4 }, { 98035, 10, -4 }, { 90374, 10, -4 }, { 113795, 10, -4 }, { 93794, 10, -4 }, { 29512, 10, -4 }, { 38172, 10, -4 }, { 98794, 10, -4 }, { 71625, 10, -4 }, { 56537, 10, -4 }, { 113882, 10, -4 }, { 107454, 10, -4 }, { 78794, 10, -4 }, { 72813, 10, -4 }, { 83794, 10, -4 }, { 123794, 10, -4 }, { 108795, 10, -4 }, { 83794, 10, -4 }, { 50109, 10, -4 }, { 78794, 10, -4 }, { 107454, 10, -4 }, { 12373, 10, -3 }, { 110462, 10, -4 }, { 116114, 10, -4 }, { 124775, 10, -4 }, { 116114, 10, -4 }, { 83794, 10, -4 }, { 68794, 10, -4 }, { 116114, 10, -4 }, { 130158, 10, -4 }, { 11689, 10, -3 }, { 126738, 10, -4 }, { 128196, 10, -4 }, { 142095, 10, -4 }, { 133435, 10, -4 }, { 133435, 10, -4 }, { 150755, 10, -4 }, { 133435, 10, -4 }, { 33833, 10, -4 }, { 159416, 10, -4 }, { 78919, 10, -4 }, { 73135, 10, -4 }, { 50123, 10, -4 }, { 90759, 10, -4 }, { 50818, 10, -4 }, { 42847, 10, -4 }, { 43542, 10, -4 }, { 84764, 10, -4 }, { 79353, 10, -4 }, { 104163, 10, -4 }, { 66707, 10, -4 }, { 50123, 10, -4 }, { 78374, 10, -4 }, { 101894, 10, -4 }, { 11328, 10, -3 }, { 71755, 10, -4 }, { 64265, 10, -4 }, { 58784, 10, -4 }, { 114621, 10, -4 }, { 107718, 10, -4 }, { 95503, 10, -4 }, { 87579, 10, -4 }, { 83594, 10, -4 }, { 100155, 10, -4 }, { 103861, 10, -4 }, { 95914, 10, -4 }, { 9648, 10, -3 }, { 91451, 10, -4 }, { 84269, 10, -4 }, { 104163, 10, -4 }, { 116895, 10, -4 }, { 32612, 10, -4 }, { 24142, 10, -4 }, { 26412, 10, -4 }, { 31972, 10, -4 }, { 38172, 10, -4 }, { 44372, 10, -4 }, { 72702, 10, -4 }, { 6552, 10, -3 }, { 70548, 10, -4 }, { 51168, 10, -4 }, { 58658, 10, -4 }, { 69715, 10, -4 }, { 96894, 10, -4 }, { 112824, 10, -4 }, { 75694, 10, -4 }, { 93424, 10, -4 }, { 75913, 10, -4 }, { 67444, 10, -4 }, { 69713, 10, -4 }, { 88543, 10, -4 }, { 88543, 10, -4 }, { 123794, 10, -4 }, { 129994, 10, -4 }, { 123794, 10, -4 }, { 103425, 10, -4 }, { 105695, 10, -4 }, { 114164, 10, -4 }, { 55479, 10, -4 }, { 47989, 10, -4 }, { 75694, 10, -4 }, { 102085, 10, -4 }, { 125851, 10, -4 }, { 104356, 10, -4 }, { 130601, 10, -4 }, { 78425, 10, -4 }, { 86894, 10, -4 }, { 89163, 10, -4 }, { 68794, 10, -4 }, { 62594, 10, -4 }, { 68794, 10, -4 }, { 65694, 10, -4 }, { 65693, 10, -4 }, { 119214, 10, -4 }, { 121484, 10, -4 }, { 113014, 10, -4 }, { 136264, 10, -4 }, { 114769, 10, -4 }, { 130723, 10, -4 }, { 124775, 10, -4 }, { 138804, 10, -4 }, { 12209, 10, -3 }, { 128196, 10, -4 }, { 147465, 10, -4 }, { 98794, 10, -4 }, { 139541, 10, -4 }, { 135555, 10, -4 }, { 156125, 10, -4 }, { 147465, 10, -4 }, { 142028, 10, -4 }, { 2, 10, 0 }, { 21865, 10, -4 }, { 33268, 10, -4 }, { 43359, 10, -4 }, { 156125, 10, -4 }, { 173445, 10, -4 }, { 168076, 10, -4 } }, y { { 14268, 10, -4 }, { 7211, 10, -4 }, { -17789, 10, -4 }, { 7211, 10, -4 }, { 2211, 10, -4 }, { 12211, 10, -4 }, { -26448, 10, -4 }, { 37211, 10, -4 }, { -35109, 10, -4 }, { 72211, 10, -4 }, { 22211, 10, -4 }, { 42211, 10, -4 }, { -3923, 10, -4 }, { 27211, 10, -4 }, { 12211, 10, -4 }, { 37211, 10, -4 }, { 37211, 10, -4 }, { -2789, 10, -4 }, { -7789, 10, -4 }, { 22211, 10, -4 }, { 27211, 10, -4 }, { -17789, 10, -4 }, { -4377, 10, -3 }, { 52211, 10, -4 }, { -5243, 10, -3 }, { 39059, 10, -4 }, { 57211, 10, -4 }, { 12211, 10, -4 }, { 37211, 10, -4 }, { 44983, 10, -4 }, { 56116, 10, -4 }, { 22211, 10, -4 }, { -2789, 10, -4 }, { 4871, 10, -4 }, { 7211, 10, -4 }, { 8292, 10, -4 }, { 12211, 10, -4 }, { 7211, 10, -4 }, { 37211, 10, -4 }, { 42211, 10, -4 }, { -7789, 10, -4 }, { -7789, 10, -4 }, { 27211, 10, -4 }, { 12211, 10, -4 }, { -3511, 10, -3 }, { -2789, 10, -4 }, { -2789, 10, -4 }, { 34871, 10, -4 }, { -35109, 10, -4 }, { 52211, 10, -4 }, { 22211, 10, -4 }, { 11712, 10, -4 }, { 1814, 10, -3 }, { -43769, 10, -4 }, { -26449, 10, -4 }, { 12211, 10, -4 }, { -2789, 10, -4 }, { 42211, 10, -4 }, { 43948, 10, -4 }, { 33135, 10, -4 }, { -1045, 10, -3 }, { 57211, 10, -4 }, { -5243, 10, -3 }, { 57211, 10, -4 }, { -6109, 10, -3 }, { -4377, 10, -3 }, { -5243, 10, -3 }, { -4377, 10, -3 }, { 40795, 10, -4 }, { -69751, 10, -4 }, { 67211, 10, -4 }, { -8713, 10, -4 }, { -19846, 10, -4 }, { 12211, 10, -4 }, { 7211, 10, -4 }, { 52211, 10, -4 }, { -78411, 10, -4 }, { -6975, 10, -3 }, { 72211, 10, -4 }, { -16374, 10, -4 }, { -27507, 10, -4 }, { -2577, 10, -3 }, { -2186, 10, -4 }, { 27211, 10, -4 }, { 52211, 10, -4 }, { 22211, 10, -4 }, { 22211, 10, -4 }, { 42211, 10, -4 }, { 46719, 10, -4 }, { 27211, 10, -4 }, { -1712, 10, -4 }, { 5948, 10, -4 }, { 4111, 10, -4 }, { 2465, 10, -4 }, { 1696, 10, -3 }, { 1696, 10, -3 }, { 4111, 10, -4 }, { 34111, 10, -4 }, { 36385, 10, -4 }, { -10889, 10, -4 }, { 28288, 10, -4 }, { -5889, 10, -4 }, { -13159, 10, -4 }, { -40479, 10, -4 }, { -669, 10, -4 }, { 37971, 10, -4 }, { 40697, 10, -4 }, { 25311, 10, -4 }, { -32988, 10, -4 }, { -29003, 10, -4 }, { 24111, 10, -4 }, { 51134, 10, -4 }, { 58037, 10, -4 }, { 5886, 10, -4 }, { 13832, 10, -4 }, { 17538, 10, -4 }, { 17063, 10, -4 }, { 24245, 10, -4 }, { 19216, 10, -4 }, { -20889, 10, -4 }, { -384, 10, -2 }, { 1758, 10, -3 }, { 15311, 10, -4 }, { 6842, 10, -4 }, { -2789, 10, -4 }, { -8989, 10, -4 }, { -2789, 10, -4 }, { 50054, 10, -4 }, { 45025, 10, -4 }, { 37842, 10, -4 }, { 30035, 10, -4 }, { 27309, 10, -4 }, { 15345, 10, -4 }, { -49139, 10, -4 }, { 60311, 10, -4 }, { -57799, 10, -4 }, { 55311, 10, -4 }, { 6258, 10, -3 }, { 60311, 10, -4 }, { 51842, 10, -4 }, { -65076, 10, -4 }, { -57105, 10, -4 }, { -4997, 10, -3 }, { -4377, 10, -3 }, { -3757, 10, -3 }, { -4933, 10, -3 }, { -57799, 10, -4 }, { -5553, 10, -3 }, { 43895, 10, -4 }, { 46621, 10, -4 }, { -7512, 10, -3 }, { 64111, 10, -4 }, { -2887, 10, -4 }, { -20923, 10, -4 }, { 5091, 10, -4 }, { -81511, 10, -4 }, { -8378, 10, -3 }, { -75311, 10, -4 }, { -6355, 10, -3 }, { -6975, 10, -3 }, { -7595, 10, -3 }, { -57799, 10, -4 }, { -4706, 10, -3 }, { 66842, 10, -4 }, { 75311, 10, -4 }, { 7758, 10, -3 }, { -15297, 10, -4 }, { -33333, 10, -4 }, { -3052, 10, -3 }, { 63411, 10, -4 }, { 9111, 10, -4 }, { -3263, 10, -4 }, { -8386, 10, -4 }, { 30311, 10, -4 }, { 78411, 10, -4 }, { 51134, 10, -4 }, { 58037, 10, -4 }, { 19111, 10, -4 }, { 40311, 10, -4 }, { 827, 10, -4 }, { 49732, 10, -4 }, { 39157, 10, -4 }, { 60866, 10, -4 }, { 57193, 10, -4 }, { 9111, 10, -4 }, { 25311, 10, -4 }, { 16011, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy }, aid1 { 33, 34, 35, 39, 40, 41, 43, 45, 46, 61, 61, 62, 63, 71, 72, 73, 75, 80, 81, 84, 87 }, aid2 { 42, 1, 37, 58, 59, 22, 48, 49, 61, 72, 73, 76, 25, 10, 80, 81, 83, 82, 82, 86, 15 } } } } } }, 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 { 248, 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 19 }, { 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 18 }, { 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 23 }, { 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 '00000371F07FFE000000000000000000000000000000000000003000 00000000000000010000001E00100800000D3CE19806330882C00600A80221D23C020200012000 00088881C808880A763E80F13997700027F60198A8079DC9A08E00000000000000000000000000 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-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxo-ethyl)-18-(3-gua nidinopropyl)-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methyl-pro pyl)-21-isobutyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-sec-butyl-1-oxa- 4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]carbamoyl]-3-methyl-butyl]-4-me thyl-pentanamide" }, { 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-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2 -yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethy l)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-n onaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4 -methyl-1-oxopentan-2-yl]-4-methylpentanamide" }, { 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-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15- butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydro xymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20, 23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]a mino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide" }, { 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-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2 -yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethy l)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-n onaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4 -methyl-1-oxopentan-2-yl]-4-methylpentanamide" }, { 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-azanyl-N-[1-[[6-(2-azanyl-1-oxidanyl-2-oxidanylidene-eth yl)-18-[3-[bis(azanyl)methylideneamino]propyl]-15-butan-2-yl-12-(1-hydroxyethy l)-3-(hydroxymethyl)-24-(2-methyl-1-oxidanyl-propyl)-21-(2-methylpropyl)-2,5,8 ,11,14,17,20,23,26-nonakis(oxidanylidene)-28-phenyl-1-oxa-4,7,10,13,16,19,22,2 5-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-meth yl-pentanamide" }, { 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-amino-N-[1-[[6-(2-amino-1-hydroxy-2-keto-ethyl)-18-(3-gu anidinopropyl)-12-(1-hydroxyethyl)-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl- 2,5,8,11,14,17,20,23,26-nonaketo-3-methylol-28-phenyl-15-sec-butyl-1-oxa-4,7,1 0,13,16,19,22,25-octazacyclooctacos-27-yl]carbamoyl]-3-methyl-butyl]-4-methyl- valeramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75) 52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14- 13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(7 7)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h1 3-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H ,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88 )(H,73,83)(H4,61,62,63)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KQMKBWMQSNKASI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 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 "1275.71868669" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C58H97N15O17" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1276.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C (=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C )C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C (=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C )C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)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 { 532, 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 "1275.71868669" } }, count { heavy-atom 90, atom-chiral 15, atom-chiral-def 0, atom-chiral-undef 15, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }