PC-Compounds ::= { { id { id cid 16129665 }, 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, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434 }, 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, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 35, 36, 37, 38, 39, 39, 40, 41, 41, 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, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 94, 94, 94, 96, 96, 96, 97, 97, 97, 98, 98, 98, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 105, 105, 105, 106, 106, 106, 107, 107, 107, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 115, 115, 115, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 124, 124, 124, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 140, 140, 143, 144, 144, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 159, 159, 159, 161, 161, 161, 162, 162, 162, 165, 165, 165, 166, 166, 166, 168, 168, 168, 169, 169, 169, 170, 170, 170, 171, 171, 171, 172, 172, 173, 174, 174, 176, 176, 176, 177, 177, 177, 182, 182, 183, 183, 183, 186, 186, 187, 187, 187, 189, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 194, 194, 195, 195, 196, 196, 197, 197, 197, 198, 198, 199, 199, 200, 201, 202, 202, 203, 203, 203, 205, 205, 205, 206, 207, 207, 209, 209, 210, 211, 211, 212, 212, 212, 214, 214, 215 }, aid2 { 93, 95, 99, 104, 108, 116, 123, 125, 126, 138, 139, 141, 142, 143, 155, 372, 156, 157, 160, 163, 164, 167, 172, 379, 173, 178, 387, 180, 391, 178, 180, 182, 398, 184, 400, 184, 186, 402, 185, 188, 193, 194, 412, 200, 204, 206, 208, 428, 208, 209, 429, 210, 86, 95, 225, 88, 93, 226, 91, 104, 233, 97, 108, 251, 99, 109, 254, 96, 116, 257, 110, 125, 276, 122, 123, 281, 113, 143, 295, 117, 139, 298, 114, 158, 303, 126, 150, 306, 137, 142, 308, 129, 157, 312, 138, 147, 316, 146, 160, 331, 144, 167, 335, 140, 175, 341, 161, 164, 343, 145, 179, 344, 141, 346, 347, 151, 173, 348, 163, 166, 355, 149, 181, 356, 156, 362, 363, 158, 364, 365, 158, 373, 174, 185, 374, 183, 188, 380, 175, 381, 382, 179, 384, 385, 175, 386, 181, 388, 389, 179, 390, 181, 397, 187, 193, 399, 191, 200, 404, 202, 204, 416, 203, 206, 420, 207, 210, 424, 211, 430, 431, 213, 214, 432, 213, 215, 87, 93, 216, 89, 217, 218, 90, 99, 219, 100, 101, 220, 92, 221, 222, 94, 95, 223, 106, 107, 224, 103, 227, 228, 98, 108, 229, 104, 105, 230, 102, 231, 232, 234, 235, 236, 237, 238, 239, 119, 120, 240, 114, 241, 242, 118, 243, 244, 245, 246, 247, 248, 249, 250, 115, 126, 252, 111, 123, 253, 112, 255, 256, 131, 132, 258, 116, 121, 259, 260, 261, 130, 262, 263, 124, 125, 264, 141, 265, 266, 267, 268, 269, 270, 271, 272, 128, 273, 274, 127, 138, 275, 134, 277, 278, 136, 279, 280, 140, 282, 283, 133, 142, 284, 156, 291, 292, 285, 286, 287, 288, 289, 290, 135, 293, 294, 145, 296, 297, 153, 154, 299, 149, 300, 301, 139, 155, 302, 304, 305, 144, 165, 307, 309, 310, 148, 163, 311, 162, 164, 313, 152, 314, 315, 317, 318, 160, 319, 320, 157, 159, 321, 169, 170, 322, 323, 324, 325, 326, 327, 328, 329, 330, 171, 332, 333, 167, 172, 334, 178, 336, 337, 338, 339, 340, 168, 180, 342, 176, 177, 345, 349, 350, 351, 352, 353, 354, 184, 357, 358, 359, 360, 174, 182, 361, 366, 367, 368, 369, 370, 371, 376, 377, 185, 186, 375, 189, 378, 188, 190, 383, 392, 393, 394, 192, 395, 396, 193, 194, 401, 195, 196, 197, 403, 198, 405, 199, 406, 407, 408, 409, 201, 410, 201, 411, 202, 413, 414, 415, 204, 205, 417, 208, 418, 419, 207, 209, 421, 422, 423, 211, 212, 425, 213, 426, 427, 215, 433, 434 }, order { double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, single, single } }, stereo { tetrahedral { center 86, above 43, top 87, bottom 93, below 216, parity any, type tetrahedral }, tetrahedral { center 88, above 44, top 90, bottom 99, below 219, parity any, type tetrahedral }, tetrahedral { center 91, above 45, top 94, bottom 95, below 223, parity any, type tetrahedral }, tetrahedral { center 96, above 48, top 98, bottom 108, below 229, parity any, type tetrahedral }, tetrahedral { center 97, above 46, top 104, bottom 105, below 230, parity any, type tetrahedral }, tetrahedral { center 109, above 47, top 115, bottom 126, below 252, parity any, type tetrahedral }, tetrahedral { center 110, above 49, top 111, bottom 123, below 253, parity any, type tetrahedral }, tetrahedral { center 113, above 51, top 116, bottom 121, below 259, parity any, type tetrahedral }, tetrahedral { center 117, above 52, top 124, bottom 125, below 264, parity any, type tetrahedral }, tetrahedral { center 122, above 50, top 127, bottom 138, below 275, parity any, type tetrahedral }, tetrahedral { center 129, above 56, top 133, bottom 142, below 284, parity any, type tetrahedral }, tetrahedral { center 137, above 55, top 139, bottom 155, below 302, parity any, type tetrahedral }, tetrahedral { center 144, above 59, top 143, bottom 165, below 307, parity any, type tetrahedral }, tetrahedral { center 146, above 58, top 148, bottom 163, below 311, parity any, type tetrahedral }, tetrahedral { center 147, above 57, top 162, bottom 164, below 313, parity any, type tetrahedral }, tetrahedral { center 151, above 64, top 157, bottom 159, below 321, parity any, type tetrahedral }, tetrahedral { center 161, above 61, top 167, bottom 172, below 334, parity any, type tetrahedral }, tetrahedral { center 166, above 65, top 168, bottom 180, below 342, parity any, type tetrahedral }, tetrahedral { center 174, above 70, top 173, bottom 182, below 361, parity any, type tetrahedral }, tetrahedral { center 183, above 71, top 185, bottom 186, below 375, parity any, type tetrahedral }, tetrahedral { center 186, above 31, top 183, bottom 189, below 378, parity any, type tetrahedral }, tetrahedral { center 187, above 78, top 188, bottom 190, below 383, parity any, type tetrahedral }, tetrahedral { center 191, above 79, top 193, bottom 194, below 401, parity any, type tetrahedral }, tetrahedral { center 194, above 35, top 191, bottom 197, below 403, parity any, type tetrahedral }, tetrahedral { center 203, above 81, top 204, bottom 205, below 417, parity any, type tetrahedral }, tetrahedral { center 207, above 82, top 206, bottom 209, below 421, parity any, type tetrahedral }, tetrahedral { center 211, above 83, top 210, bottom 212, below 425, 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, 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, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434 }, conformers { { x { { 192639, 10, -4 }, { 219959, 10, -4 }, { 165318, 10, -4 }, { 232594, 10, -4 }, { 205273, 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aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic }, aid1 { 84, 84, 85, 85, 86, 88, 91, 96, 97, 109, 110, 113, 117, 122, 129, 137, 144, 146, 147, 151, 161, 166, 174, 183, 186, 187, 191, 192, 192, 194, 195, 196, 198, 199, 203, 207, 211, 214 }, aid2 { 213, 214, 213, 215, 87, 90, 94, 98, 105, 115, 111, 121, 124, 127, 133, 155, 165, 148, 162, 159, 172, 168, 182, 185, 31, 190, 193, 195, 196, 35, 198, 199, 201, 201, 205, 209, 83, 215 } } } } } }, 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 { 698, 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 48 }, { 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 52 }, { 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 109 }, { 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 '00000371F07FFE000000000000000000000000000001600000003000 0000000000000001C000001E00100800000D3CE19B063F9896C99200A80233F77C0002802DB112 A009C981B830888A783E80D9319460002EB602988827BF9F828E00000000000000000000000000 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 "5-[[1-[[2-[[1-[[1-[[1-[[2-[[2-[[2-[[1-[[1-[[4-amino-1-[[1- [[1-[[1-[[4-amino-1-[[2-[[1-[(1-carboxy-2-methyl-propyl)carbamoyl]-3-methyl-bu tyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbam oyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbam oyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]a mino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carba moyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl ]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[2-[ [2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-hydrox y-propanoyl]amino]-3-carboxy-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl] amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl ]amino]-5-oxo-pentanoic acid" }, { 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 "5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1- [[1-[[1-[[5-amino-1-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxope ntan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxop entan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopent an-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5- carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-ox opropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxop entan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopent an-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]ami no]-4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-2-yl)-1-oxopropyl]a mino]-3-hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-1-oxoethyl]ami no]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobut yl]amino]-3-hydroxy-1-oxopropyl]amino]-5-oxopentanoic acid" }, { 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 "5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1- [[1-[[1-[[5-amino-1-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxope ntan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxop entan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopent an-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5- carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-ox opropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxop entan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopent an-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]ami no]-4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-2-yl)propano yl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-h ydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydr oxypropanoyl]amino]-5-oxopentanoic acid" }, { 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 "5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1- [[1-[[1-[[5-amino-1-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxope ntan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxop entan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopent an-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5- carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-ox opropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxop entan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopent an-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]ami no]-4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-2-yl)propanoyl]amin o]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxyb utanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxyprop anoyl]amino]-5-oxopentanoic acid" }, { 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 "5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-azanyl-1-[[1 -[[1-[[1-[[5-azanyl-1-[[2-[[4-methyl-1-[(3-methyl-1-oxidanyl-1-oxidanylidene-b utan-2-yl)amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amin o]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2- yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxid anylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl -1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2 -yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propa n-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-carbamimida mido-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]a mino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidan ylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[2-[ [2-[[2-[[2-[2-[[2-[[2-[[2-azanyl-3-(1H-imidazol-2-yl)propanoyl]amino]-3-oxidan yl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3 -oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino] -3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid" }, { 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 "5-[[1-[[2-[[1-[[1-[[1-[[2-[[2-[[2-[[1-[[1-[[4-amino-1-[[1- [[1-[[1-[[4-amino-1-[[2-[[1-[(1-carboxy-2-methyl-propyl)carbamoyl]-3-methyl-bu tyl]amino]-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-methyl-butyl]carb amoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-keto-butyl]car bamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methyl-eth yl]amino]-2-keto-1-methylol-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carbam oyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl] amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[[2-[[2-[[2- [[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-2-yl)propanoyl]amino]-3-hydroxy-propa noyl]amino]-3-carboxy-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]- 3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino] -5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C130H219N43O42/c1-59(2)43-78(118(206)172-99(65(13 )14)126(214)215)151-94(182)53-148-104(192)75(31-34-91(132)180)156-113(201)81(4 6-62(7)8)163-115(203)82(47-63(9)10)161-107(195)72(28-22-38-145-128(136)137)153 -110(198)76(32-35-92(133)181)157-114(202)80(45-61(5)6)159-106(194)71(27-21-37- 144-127(134)135)152-102(190)66(15)150-120(208)87(55-174)168-117(205)86(52-98(1 88)189)165-109(197)73(29-23-39-146-129(138)139)154-112(200)79(44-60(3)4)160-10 8(196)74(30-24-40-147-130(140)141)155-121(209)89(57-176)169-116(204)83(48-64(1 1)12)162-111(199)77(33-36-96(184)185)158-122(210)90(58-177)170-125(213)101(68( 17)179)173-119(207)84(49-69-25-19-18-20-26-69)166-124(212)100(67(16)178)171-95 (183)54-149-105(193)85(51-97(186)187)164-123(211)88(56-175)167-103(191)70(131) 50-93-142-41-42-143-93/h18-20,25-26,41-42,59-68,70-90,99-101,174-179H,21-24,27 -40,43-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H,142,143)(H,148,192)(H,149,19 3)(H,150,208)(H,151,182)(H,152,190)(H,153,198)(H,154,200)(H,155,209)(H,156,201 )(H,157,202)(H,158,210)(H,159,194)(H,160,196)(H,161,195)(H,162,199)(H,163,203) (H,164,211)(H,165,197)(H,166,212)(H,167,191)(H,168,205)(H,169,204)(H,170,213)( H,171,183)(H,172,206)(H,173,207)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H 4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KKNIUBFRGPFELP-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 { -134, 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 "3055.6356330" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C130H219N43O42" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3056.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O )C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC (=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O )C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O) C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)N C(=O)C(CO)NC(=O)C(CC2=NC=CN2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O )C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC (=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O )C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O) C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)N C(=O)C(CO)NC(=O)C(CC2=NC=CN2)N" }, { 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 { 142, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3054.6322782" } }, count { heavy-atom 215, atom-chiral 27, atom-chiral-def 0, atom-chiral-undef 27, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }