PC-Compounds ::= { { id { id cid 17268 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 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, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 43, 45, 45, 46, 46, 46, 47, 47, 47, 49, 49, 49, 50, 50, 50, 51, 51, 51, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 59, 59, 59, 60, 60, 62, 62, 62, 63, 63, 64, 64, 64, 64, 65, 65, 66, 66, 66, 67, 67, 67, 70, 70, 70, 71, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 75, 76, 76, 76, 78, 78, 78, 79, 79, 80, 80, 81, 82, 82, 83, 83, 85, 85, 86, 86, 87, 87, 89, 89, 89 }, aid2 { 85, 89, 36, 37, 42, 44, 125, 43, 44, 48, 52, 53, 58, 61, 68, 69, 77, 84, 88, 173, 32, 35, 36, 37, 39, 98, 38, 43, 102, 42, 46, 107, 45, 53, 110, 52, 57, 123, 50, 58, 126, 48, 127, 128, 61, 62, 134, 60, 141, 142, 65, 77, 143, 69, 75, 155, 68, 76, 156, 84, 168, 169, 33, 37, 90, 34, 91, 92, 35, 93, 94, 95, 96, 38, 40, 97, 41, 42, 99, 44, 100, 101, 48, 103, 104, 45, 51, 105, 47, 52, 106, 49, 108, 109, 55, 111, 112, 53, 54, 113, 114, 115, 116, 56, 117, 118, 60, 119, 120, 58, 121, 122, 59, 61, 124, 63, 129, 130, 131, 132, 67, 68, 133, 72, 73, 65, 66, 135, 136, 69, 137, 70, 71, 138, 74, 139, 140, 144, 145, 146, 147, 148, 149, 79, 150, 80, 151, 82, 83, 78, 84, 152, 77, 153, 154, 85, 157, 158, 81, 159, 81, 160, 161, 86, 162, 87, 163, 164, 165, 88, 166, 88, 167, 170, 171, 172 }, order { single, single, double, double, double, single, single, double, double, double, double, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 18, top 33, bottom 37, below 90, parity any, type tetrahedral }, tetrahedral { center 38, above 20, top 36, bottom 40, below 97, parity any, type tetrahedral }, tetrahedral { center 39, above 19, top 41, bottom 42, below 99, parity any, type tetrahedral }, tetrahedral { center 45, above 22, top 43, bottom 51, below 105, parity any, type tetrahedral }, tetrahedral { center 46, above 21, top 47, bottom 52, below 106, parity any, type tetrahedral }, tetrahedral { center 50, above 24, top 53, bottom 54, below 113, parity any, type tetrahedral }, tetrahedral { center 57, above 23, top 59, bottom 61, below 124, parity any, type tetrahedral }, tetrahedral { center 62, above 26, top 67, bottom 68, below 133, parity any, type tetrahedral }, tetrahedral { center 65, above 28, top 64, bottom 69, below 137, parity any, type tetrahedral }, tetrahedral { center 75, above 29, top 78, bottom 84, below 152, 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 }, conformers { { x { { 2442, 10, -2 }, { 67212, 10, -4 }, { 79655, 10, -4 }, { 114296, 10, -4 }, { 25896, 10, -4 }, { 65133, 10, -4 }, { 31249, 10, -4 }, { 114296, 10, -4 }, { 122957, 10, -4 }, { 49385, 10, -4 }, { 76496, 10, -4 }, { 131617, 10, -4 }, { 157598, 10, -4 }, { 218219, 10, -4 }, { 183578, 10, -4 }, { 209559, 10, -4 }, { 140277, 10, -4 }, { 6186, 10, -3 }, { 88316, 10, -4 }, { 48191, 10, -4 }, { 105636, 10, -4 }, { 60975, 10, -4 }, { 131617, 10, -4 }, { 65282, 10, -4 }, { 105636, 10, -4 }, { 148937, 10, -4 }, { 88316, 10, -4 }, { 192239, 10, -4 }, { 209559, 10, -4 }, { 166258, 10, -4 }, { 22688, 10, -3 }, { 70995, 10, -4 }, { 6995, 10, -3 }, { 60168, 10, -4 }, { 55168, 10, -4 }, { 59781, 10, -4 }, { 79655, 10, -4 }, { 5027, 10, -3 }, { 96976, 10, -4 }, { 42839, 10, -4 }, { 96976, 10, -4 }, { 105636, 10, -4 }, { 55622, 10, -4 }, { 33328, 10, -4 }, { 53543, 10, -4 }, { 114296, 10, -4 }, { 114296, 10, -4 }, { 105636, 10, -4 }, { 105636, 10, -4 }, { 66327, 10, -4 }, { 44033, 10, -4 }, { 122957, 10, -4 }, { 58896, 10, -4 }, { 76108, 10, -4 }, { 96976, 10, -4 }, { 81108, 10, -4 }, { 140277, 10, -4 }, { 74417, 10, -4 }, { 148937, 10, -4 }, { 88316, 10, -4 }, { 140277, 10, -4 }, { 148937, 10, -4 }, { 148937, 10, -4 }, { 200899, 10, -4 }, { 200899, 10, -4 }, { 209559, 10, -4 }, { 140277, 10, -4 }, { 157598, 10, -4 }, { 209559, 10, -4 }, { 209559, 10, -4 }, { 218219, 10, -4 }, { 140277, 10, -4 }, { 157598, 10, -4 }, { 140277, 10, -4 }, { 218219, 10, -4 }, { 174918, 10, -4 }, { 183578, 10, -4 }, { 22688, 10, -3 }, { 140277, 10, -4 }, { 157598, 10, -4 }, { 148937, 10, -4 }, { 148937, 10, -4 }, { 131617, 10, -4 }, { 218219, 10, -4 }, { 23554, 10, -3 }, { 148937, 10, -4 }, { 131617, 10, -4 }, { 140277, 10, -4 }, { 25286, 10, -3 }, { 70671, 10, -4 }, { 7615, 10, -3 }, { 70598, 10, -4 }, { 62084, 10, -4 }, { 54504, 10, -4 }, { 50152, 10, -4 }, { 5102, 10, -3 }, { 54878, 10, -4 }, { 88316, 10, -4 }, { 91607, 10, -4 }, { 47724, 10, -4 }, { 39928, 10, -4 }, { 42294, 10, -4 }, { 9087, 10, -3 }, { 94855, 10, -4 }, { 52254, 10, -4 }, { 108927, 10, -4 }, { 100267, 10, -4 }, { 120402, 10, -4 }, { 116417, 10, -4 }, { 66871, 10, -4 }, { 109621, 10, -4 }, { 101651, 10, -4 }, { 60539, 10, -4 }, { 42117, 10, -4 }, { 38136, 10, -4 }, { 45949, 10, -4 }, { 81773, 10, -4 }, { 74193, 10, -4 }, { 92991, 10, -4 }, { 100961, 10, -4 }, { 85257, 10, -4 }, { 86124, 10, -4 }, { 131617, 10, -4 }, { 140277, 10, -4 }, { 2, 10, 0 }, { 59912, 10, -4 }, { 111006, 10, -4 }, { 100267, 10, -4 }, { 151058, 10, -4 }, { 155043, 10, -4 }, { 8221, 10, -3 }, { 86195, 10, -4 }, { 143568, 10, -4 }, { 154307, 10, -4 }, { 198778, 10, -4 }, { 194793, 10, -4 }, { 19553, 10, -3 }, { 209559, 10, -4 }, { 138157, 10, -4 }, { 134171, 10, -4 }, { 82946, 10, -4 }, { 93685, 10, -4 }, { 192239, 10, -4 }, { 215759, 10, -4 }, { 209559, 10, -4 }, { 203359, 10, -4 }, { 215119, 10, -4 }, { 223589, 10, -4 }, { 221319, 10, -4 }, { 134908, 10, -4 }, { 162967, 10, -4 }, { 218219, 10, -4 }, { 170933, 10, -4 }, { 178903, 10, -4 }, { 20419, 10, -3 }, { 166258, 10, -4 }, { 230865, 10, -4 }, { 222894, 10, -4 }, { 134908, 10, -4 }, { 162967, 10, -4 }, { 148937, 10, -4 }, { 154307, 10, -4 }, { 126248, 10, -4 }, { 231555, 10, -4 }, { 239525, 10, -4 }, { 154307, 10, -4 }, { 126248, 10, -4 }, { 22688, 10, -3 }, { 232249, 10, -4 }, { 24976, 10, -3 }, { 25823, 10, -3 }, { 25596, 10, -3 }, { 134908, 10, -4 } }, y { { -7424, 10, -4 }, { 2036, 10, -4 }, { 7576, 10, -4 }, { 17576, 10, -4 }, { 15929, 10, -4 }, { -7746, 10, -4 }, { -544, 10, -4 }, { 7576, 10, -4 }, { 22576, 10, -4 }, { -4018, 10, -3 }, { -67576, 10, -4 }, { 17576, 10, -4 }, { -7424, 10, -4 }, { 7576, 10, -4 }, { 17576, 10, -4 }, { -27424, 10, -4 }, { -37424, 10, -4 }, { 18508, 10, -4 }, { 22576, 10, -4 }, { -4145, 10, -4 }, { 32576, 10, -4 }, { -27309, 10, -4 }, { 37576, 10, -4 }, { -53727, 10, -4 }, { -7424, 10, -4 }, { 17576, 10, -4 }, { 62576, 10, -4 }, { 2576, 10, -4 }, { -7424, 10, -4 }, { 7576, 10, -4 }, { -27424, 10, -4 }, { 22576, 10, -4 }, { 32521, 10, -4 }, { 346, 10, -2 }, { 2594, 10, -3 }, { 8727, 10, -4 }, { 17576, 10, -4 }, { 5637, 10, -4 }, { 17576, 10, -4 }, { 12328, 10, -4 }, { 7576, 10, -4 }, { 22576, 10, -4 }, { -10836, 10, -4 }, { 9238, 10, -4 }, { -20618, 10, -4 }, { 37576, 10, -4 }, { 47576, 10, -4 }, { 2576, 10, -4 }, { 52576, 10, -4 }, { -43782, 10, -4 }, { -23708, 10, -4 }, { 32576, 10, -4 }, { -3709, 10, -3 }, { -41702, 10, -4 }, { 47576, 10, -4 }, { -50363, 10, -4 }, { 32576, 10, -4 }, { -57794, 10, -4 }, { 37576, 10, -4 }, { 52576, 10, -4 }, { 22576, 10, -4 }, { 7576, 10, -4 }, { 47576, 10, -4 }, { 17576, 10, -4 }, { 7576, 10, -4 }, { 22576, 10, -4 }, { 2576, 10, -4 }, { 2576, 10, -4 }, { 2576, 10, -4 }, { 32576, 10, -4 }, { 17576, 10, -4 }, { 52576, 10, -4 }, { 52576, 10, -4 }, { -7424, 10, -4 }, { -12424, 10, -4 }, { 2576, 10, -4 }, { 7576, 10, -4 }, { -7424, 10, -4 }, { 62576, 10, -4 }, { 62576, 10, -4 }, { 67576, 10, -4 }, { -12424, 10, -4 }, { -12424, 10, -4 }, { -22424, 10, -4 }, { -12424, 10, -4 }, { -22424, 10, -4 }, { -22424, 10, -4 }, { -27424, 10, -4 }, { -12424, 10, -4 }, { 16384, 10, -4 }, { 32521, 10, -4 }, { 38687, 10, -4 }, { 40497, 10, -4 }, { 37122, 10, -4 }, { 29584, 10, -4 }, { 21332, 10, -4 }, { 1488, 10, -4 }, { 28776, 10, -4 }, { 14476, 10, -4 }, { 16145, 10, -4 }, { 17802, 10, -4 }, { -6061, 10, -4 }, { 8652, 10, -4 }, { 175, 10, -3 }, { -26682, 10, -4 }, { 40676, 10, -4 }, { 35676, 10, -4 }, { 46499, 10, -4 }, { 53402, 10, -4 }, { -25393, 10, -4 }, { 57325, 10, -4 }, { 57325, 10, -4 }, { -46004, 10, -4 }, { -17811, 10, -4 }, { -25624, 10, -4 }, { -29604, 10, -4 }, { -39181, 10, -4 }, { -35806, 10, -4 }, { 42826, 10, -4 }, { 42826, 10, -4 }, { -5497, 10, -3 }, { -46718, 10, -4 }, { 43776, 10, -4 }, { 38776, 10, -4 }, { 14013, 10, -4 }, { -56827, 10, -4 }, { -10524, 10, -4 }, { -10524, 10, -4 }, { 3175, 10, -3 }, { 38652, 10, -4 }, { 53652, 10, -4 }, { 4675, 10, -3 }, { 10676, 10, -4 }, { 20676, 10, -4 }, { 23402, 10, -4 }, { 16499, 10, -4 }, { 10676, 10, -4 }, { 16376, 10, -4 }, { 8402, 10, -4 }, { 1499, 10, -4 }, { 65676, 10, -4 }, { 65676, 10, -4 }, { -3624, 10, -4 }, { 32576, 10, -4 }, { 38776, 10, -4 }, { 32576, 10, -4 }, { 12206, 10, -4 }, { 14476, 10, -4 }, { 22945, 10, -4 }, { 49476, 10, -4 }, { 49476, 10, -4 }, { -6224, 10, -4 }, { -2174, 10, -4 }, { -2174, 10, -4 }, { -10524, 10, -4 }, { 13776, 10, -4 }, { -2675, 10, -4 }, { -2675, 10, -4 }, { 65676, 10, -4 }, { 65676, 10, -4 }, { 73776, 10, -4 }, { -9324, 10, -4 }, { -9324, 10, -4 }, { -17174, 10, -4 }, { -17174, 10, -4 }, { -25524, 10, -4 }, { -25524, 10, -4 }, { -33624, 10, -4 }, { -24324, 10, -4 }, { -17794, 10, -4 }, { -15524, 10, -4 }, { -7055, 10, -4 }, { -40524, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 32, 38, 39, 45, 46, 50, 57, 62, 63, 63, 65, 72, 73, 74, 74, 75, 79, 80, 82, 83, 86, 87 }, aid2 { 37, 40, 41, 51, 47, 53, 59, 67, 72, 73, 64, 79, 80, 82, 83, 78, 81, 81, 86, 87, 88, 88 } } } } } }, 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 { 25, 10, 2 } }, { 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 18 }, { 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 15 }, { 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 37 }, { 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 '00000371F07FFE00400000000000000000000000000162C000003060 00000000000000014000001E04100800000D2CC5D804B20E83C00208880221D218000200002020 100888818E088808663AA2D13394700026D611889807BFCBA08E20000000000000004000000000 000000000000000000'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 "4-[2-[[3-amino-1-[[5-amino-1-[[1-benzyl-2-[[2-[[2-[[1-[(1- carbamoyl-3-methylsulfanyl-propyl)carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl ]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]p entyl]carbamoyl]-3-oxo-propyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[2-[(5-oxopyr rolidine-2-carbonyl)amino]propanoylamino]butanoic acid" }, { 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 "4-[2-[[[4-amino-1-[[6-amino-1-[[1-[[1-[[2-[[1-[[1-amino-4- (methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethy l]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl ]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-oxomethyl]-1-pyrroli dinyl]-4-oxo-3-[[1-oxo-2-[[oxo-(5-oxo-2-pyrrolidinyl)methyl]amino]propyl]amino ]butanoic acid" }, { 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 "4-[2-[[4-amino-1-[[6-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-m ethylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoeth yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-y l]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl] -4-oxo-3-[2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoylamino]butanoic acid" }, { 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 "4-[2-[[4-amino-1-[[6-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-m ethylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoeth yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-y l]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl] -4-oxo-3-[2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoylamino]butanoic acid" }, { 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 "4-[2-[[4-azanyl-1-[[6-azanyl-1-[[1-[[1-[[2-[[1-[(1-azanyl- 4-methylsulfanyl-1-oxidanylidene-butan-2-yl)amino]-4-methyl-1-oxidanylidene-pe ntan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-(4-hydroxyphenyl)-1-oxidanylid ene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanyli dene-hexan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1 -yl]-4-oxidanylidene-3-[2-[(5-oxidanylidenepyrrolidin-2-yl)carbonylamino]propa noylamino]butanoic acid" }, { 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 "4-[2-[[3-amino-1-[[5-amino-1-[[1-benzyl-2-[[2-[[2-[[1-[[1- carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]a mino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]pentyl]ca rbamoyl]-3-keto-propyl]carbamoyl]pyrrolidino]-4-keto-3-[2-(pyroglutamoylamino) propanoylamino]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79) 21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-3 3-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44- 14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-3 8/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,6 1,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)( H,70,87)(H,71,80)(H,77,78)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SHSUJLMLURFKID-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -42, 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 "1264.59104382" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C58H84N14O16S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1265.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O )NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O) O)NC(=O)C(C)NC(=O)C4CCC(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O )NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O) O)NC(=O)C(C)NC(=O)C4CCC(=O)N4" }, { 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 { 506, 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 "1264.59104382" } }, count { heavy-atom 89, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }