PC-Compounds ::= { { id { id cid 70687697 }, 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, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291 }, element { o, o, o, o, o, o, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 57, 58, 58, 58, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 65, 65, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 72, 72, 72, 73, 73, 74, 74, 74, 76, 76, 76, 77, 77, 77, 78, 78, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 85, 85, 86, 86, 86, 88, 88, 88, 89, 89, 90, 90, 90, 91, 92, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 100, 101, 101, 103, 103, 103, 104, 104, 104, 105, 105, 106, 106, 106, 107, 107, 108, 108, 108, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 119, 119, 119, 120, 120, 120, 122, 122, 122, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 134, 134, 138, 138, 138, 139, 139, 139, 140, 140, 142, 142, 142, 143, 143, 143 }, aid2 { 56, 57, 64, 66, 71, 75, 87, 212, 84, 93, 102, 109, 117, 118, 121, 123, 124, 134, 280, 133, 136, 283, 135, 136, 137, 140, 288, 141, 144, 289, 144, 145, 52, 55, 57, 56, 58, 154, 59, 66, 163, 61, 65, 166, 64, 69, 173, 71, 72, 178, 75, 80, 189, 84, 86, 195, 91, 92, 201, 93, 98, 209, 97, 102, 214, 94, 117, 219, 109, 119, 238, 106, 121, 241, 110, 123, 242, 108, 133, 245, 118, 126, 246, 105, 267, 268, 124, 129, 269, 125, 271, 272, 137, 139, 276, 135, 278, 279, 141, 142, 284, 145, 290, 291, 53, 56, 146, 54, 147, 148, 55, 149, 150, 151, 152, 59, 60, 64, 153, 155, 156, 67, 68, 157, 62, 66, 158, 63, 159, 160, 65, 161, 162, 164, 165, 167, 168, 169, 170, 171, 172, 70, 71, 174, 73, 175, 176, 74, 75, 177, 78, 79, 76, 77, 179, 180, 181, 182, 183, 184, 185, 82, 187, 83, 188, 81, 84, 186, 85, 190, 191, 87, 192, 87, 193, 89, 91, 88, 93, 194, 90, 196, 197, 92, 99, 95, 198, 199, 200, 101, 96, 102, 202, 105, 203, 204, 111, 112, 205, 100, 109, 206, 104, 118, 207, 107, 208, 103, 210, 211, 113, 213, 116, 215, 216, 120, 217, 218, 220, 221, 117, 122, 222, 113, 224, 114, 121, 223, 115, 124, 225, 226, 227, 228, 229, 230, 231, 232, 127, 128, 233, 130, 131, 234, 125, 235, 236, 123, 132, 237, 135, 239, 240, 136, 243, 244, 247, 248, 133, 249, 250, 251, 252, 253, 254, 255, 256, 134, 137, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 138, 270, 273, 274, 275, 140, 141, 277, 281, 282, 143, 144, 285, 145, 286, 287 }, order { double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 52, above 28, top 53, bottom 56, below 146, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 29, top 60, bottom 64, below 153, parity clockwise, type tetrahedral }, tetrahedral { center 61, above 31, top 62, bottom 66, below 158, parity clockwise, type tetrahedral }, tetrahedral { center 69, above 32, top 70, bottom 71, below 174, parity clockwise, type tetrahedral }, tetrahedral { center 72, above 33, top 74, bottom 75, below 177, parity clockwise, type tetrahedral }, tetrahedral { center 80, above 34, top 81, bottom 84, below 186, parity clockwise, type tetrahedral }, tetrahedral { center 86, above 35, top 88, bottom 93, below 194, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 39, top 96, bottom 102, below 202, parity clockwise, type tetrahedral }, tetrahedral { center 97, above 38, top 100, bottom 109, below 206, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 37, top 104, bottom 118, below 207, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 41, top 122, bottom 117, below 222, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 43, top 114, bottom 121, below 223, parity clockwise, type tetrahedral }, tetrahedral { center 110, above 42, top 115, bottom 124, below 225, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 40, top 132, bottom 123, below 237, parity counterclockwise, type tetrahedral }, tetrahedral { center 129, above 46, top 134, bottom 137, below 257, parity clockwise, type tetrahedral }, tetrahedral { center 134, above 17, top 129, bottom 138, below 270, parity clockwise, type tetrahedral }, tetrahedral { center 139, above 48, top 140, bottom 141, below 277, parity clockwise, type tetrahedral }, tetrahedral { center 142, above 50, top 143, bottom 144, below 285, parity clockwise, 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, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291 }, conformers { { x { { 138626, 10, -4 }, { 137202, 10, -4 }, { 147286, 10, -4 }, { 121454, 10, -4 }, { 151972, 10, -4 }, { 124651, 10, -4 }, { 195273, 10, -4 }, { 97331, 10, -4 }, { 7001, 10, -3 }, { 119965, 10, -4 }, { 147286, 10, -4 }, { 92645, 10, -4 }, { 4269, 10, -3 }, { 65324, 10, -4 }, { 151972, 10, -4 }, { 124651, 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10, -4 }, { 127747, 10, -4 }, { 147747, 10, -4 }, { 127747, 10, -4 }, { 117747, 10, -4 }, { 132747, 10, -4 }, { 132747, 10, -4 }, { 142747, 10, -4 }, { 127747, 10, -4 }, { 147747, 10, -4 }, { -100629, 10, -4 }, { -87816, 10, -4 }, { -89541, 10, -4 }, { -96009, 10, -4 }, { -104261, 10, -4 }, { -111799, 10, -4 }, { -115174, 10, -4 }, { -74153, 10, -4 }, { -79153, 10, -4 }, { -121348, 10, -4 }, { -128929, 10, -4 }, { -70353, 10, -4 }, { -140846, 10, -4 }, { -155491, 10, -4 }, { -162677, 10, -4 }, { -166217, 10, -4 }, { -164492, 10, -4 }, { -128446, 10, -4 }, { -158023, 10, -4 }, { -149772, 10, -4 }, { -139092, 10, -4 }, { -67622, 10, -4 }, { -59153, 10, -4 }, { -56883, 10, -4 }, { -56883, 10, -4 }, { -59153, 10, -4 }, { -67622, 10, -4 }, { -15353, 10, -4 }, { -13453, 10, -4 }, { 8573, 10, -4 }, { 1671, 10, -4 }, { -15353, 10, -4 }, { -4153, 10, -4 }, { -19153, 10, -4 }, { -21883, 10, -4 }, { -30353, 10, -4 }, { -32622, 10, -4 }, { -32622, 10, -4 }, { -30353, 10, -4 }, { -21883, 10, -4 }, { -4153, 10, -4 }, { 20847, 10, -4 }, { -3453, 10, -4 }, { -15353, 10, -4 }, { 1671, 10, -4 }, { 8573, 10, -4 }, { 28947, 10, -4 }, { 4647, 10, -4 }, { -15353, 10, -4 }, { -4153, 10, -4 }, { -28079, 10, -4 }, { -21176, 10, -4 }, { -21427, 10, -4 }, { -28329, 10, -4 }, { -2371, 10, -4 }, { 10397, 10, -4 }, { 63947, 10, -4 }, { -43079, 10, -4 }, { -36176, 10, -4 }, { 50847, 10, -4 }, { 65847, 10, -4 }, { -4153, 10, -4 }, { 23799, 10, -4 }, { -15353, 10, -4 }, { 78573, 10, -4 }, { 71671, 10, -4 }, { 19647, 10, -4 }, { 3048, 10, -3 }, { 54647, 10, -4 }, { 82497, 10, -4 }, { 82497, 10, -4 }, { 1671, 10, -4 }, { 8573, 10, -4 }, { 65847, 10, -4 }, { -36427, 10, -4 }, { -43329, 10, -4 }, { 65847, 10, -4 }, { 63947, 10, -4 }, { 39197, 10, -4 }, { 124647, 10, -4 }, { 37378, 10, -4 }, { 39647, 10, -4 }, { 48117, 10, -4 }, { 48117, 10, -4 }, { 39647, 10, -4 }, { 37378, 10, -4 }, { 42538, 10, -4 }, { 50847, 10, -4 }, { 120847, 10, -4 }, { 67998, 10, -4 }, { 67998, 10, -4 }, { 126547, 10, -4 }, { 124647, 10, -4 }, { 12497, 10, -4 }, { 12497, 10, -4 }, { 54647, 10, -4 }, { 135847, 10, -4 }, { 78573, 10, -4 }, { 71671, 10, -4 }, { 65847, 10, -4 }, { 54647, 10, -4 }, { 82497, 10, -4 }, { 82497, 10, -4 }, { 67497, 10, -4 }, { 67497, 10, -4 }, { 48117, 10, -4 }, { 39647, 10, -4 }, { 37378, 10, -4 }, { 37378, 10, -4 }, { 39647, 10, -4 }, { 48117, 10, -4 }, { 135847, 10, -4 }, { 107378, 10, -4 }, { 109647, 10, -4 }, { 118117, 10, -4 }, { 118117, 10, -4 }, { 109647, 10, -4 }, { 107378, 10, -4 }, { 142747, 10, -4 }, { 148947, 10, -4 }, { 142747, 10, -4 }, { -55353, 10, -4 }, { -55353, 10, -4 }, { 124647, 10, -4 }, { 148947, 10, -4 }, { 75847, 10, -4 }, { 66547, 10, -4 }, { 142378, 10, -4 }, { 150847, 10, -4 }, { 153117, 10, -4 }, { 135847, 10, -4 }, { 124647, 10, -4 }, { 4647, 10, -4 }, { 13947, 10, -4 }, { 153947, 10, -4 }, { 111921, 10, -4 }, { 118824, 10, -4 }, { 90847, 10, -4 }, { 124647, 10, -4 }, { 135847, 10, -4 }, { 141671, 10, -4 }, { 148573, 10, -4 }, { 106547, 10, -4 }, { 129647, 10, -4 }, { 160847, 10, -4 }, { 160847, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down }, aid1 { 36, 36, 52, 58, 61, 69, 72, 73, 73, 78, 79, 80, 82, 83, 85, 85, 86, 89, 89, 92, 94, 97, 98, 99, 101, 106, 107, 108, 110, 119, 129, 134, 139, 142 }, aid2 { 91, 92, 56, 29, 66, 32, 33, 78, 79, 82, 83, 34, 87, 87, 89, 91, 35, 92, 99, 101, 39, 38, 37, 107, 113, 41, 113, 43, 42, 40, 46, 17, 48, 50 } } } } } }, 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 { 444, 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 30 }, { 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 28 }, { 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 62 }, { 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 '00000371F07FFE00000000000000000000000000000162C580003060 0000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFCBE08EA0000000000200004000000000 040000000000000000'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 "(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2- [[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[ [(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoy l]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]a mino]hexanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]ami no]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]propanoy l]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoy l]amino]-4-oxo-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 "(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2- [[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-1-oxo-2-[[oxo-[ (2S)-1-[1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]ethyl]-2-pyrrolidinyl] methyl]amino]butyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H- indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1,5-dioxopentyl]amino]-1-oxoe thyl]amino]-3-methyl-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-3-methyl-1 -oxobutyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amin o]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxobutanoic 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 "(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2- [[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-am ino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2 S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]a mino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-3-met hylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-o xopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]ami no]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]am ino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic 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 "(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2- [[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[ [(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoy l]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]am ino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino] -3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]ami no]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino] -4-oxobutanoic 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 "(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-6-azanyl -2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[ 2-[[(2S)-pyrrolidin-2-yl]carbonylamino]ethanoyl]pyrrolidin-2-yl]carbonylamino] butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)prop anoyl]amino]hexanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-m ethyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-buta noyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl -butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-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 "(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2- [[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[ [(2S)-prolyl]amino]acetyl]prolyl]amino]butanoyl]amino]propanoyl]amino]-3-methy l-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-keto-pent anoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-carboxy-propanoyl]amino]- 3-methyl-butanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amin o]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-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/C94H146N24O27/c1-45(2)72(88(138)109-63(40-71(126) 127)85(135)115-73(46(3)4)89(139)106-58(23-15-17-33-95)81(131)103-50(11)78(128) 113-76(49(9)10)92(142)117-77(51(12)120)93(143)111-65(44-119)86(136)110-64(94(1 44)145)39-68(98)123)112-69(124)42-101-80(130)60(31-32-67(97)122)105-82(132)59( 24-16-18-34-96)104-83(133)62(38-53-41-100-56-22-14-13-21-55(53)56)108-90(140)7 4(47(5)6)114-84(134)61(37-52-27-29-54(121)30-28-52)107-91(141)75(48(7)8)116-87 (137)66-26-20-36-118(66)70(125)43-102-79(129)57-25-19-35-99-57/h13-14,21-22,27 -30,41,45-51,57-66,72-77,99-100,119-121H,15-20,23-26,31-40,42-44,95-96H2,1-12H 3,(H2,97,122)(H2,98,123)(H,101,130)(H,102,129)(H,103,131)(H,104,133)(H,105,132 )(H,106,139)(H,107,141)(H,108,140)(H,109,138)(H,110,136)(H,111,143)(H,112,124) (H,113,128)(H,114,134)(H,115,135)(H,116,137)(H,117,142)(H,126,127)(H,144,145)/ t50-,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-,77-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FFYGRAPHTGLXSU-HNOQFYFQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -76, 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 "2044.0822803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C94H146N24O27" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2044.3" }, { 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)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC (C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O) C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC(=O)C(CC3= CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)CNC(=O)C5CCCN5" }, { 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]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O) NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H ](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(= O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O )[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]5CCCN5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 816, 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 "2043.0789255" } }, count { heavy-atom 145, atom-chiral 18, atom-chiral-def 18, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }