PC-Compounds ::= { { id { id cid 70694196 }, 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 }, element { s, s, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 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, 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, 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, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 86, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100, 101, 104, 104, 105, 105, 105, 106, 106, 106, 107, 107, 107, 108, 108, 108, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 114, 116, 116, 116, 117, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 121, 121, 121, 121, 122, 122, 125, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 128, 129, 129, 130, 130, 130, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 139, 139, 139, 140, 141, 141, 143, 143, 143, 144, 144, 144, 145, 145, 145, 148, 148, 148, 149, 149, 150, 150, 152, 152, 152, 153, 153, 153, 154, 154, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 164, 164, 164, 166, 166, 166, 167, 167, 168, 168, 168, 169, 169, 169, 172, 172, 173, 173, 174, 174, 176, 176, 176, 178, 178, 178, 179, 179, 180, 180, 181, 182, 182, 185, 185, 185, 186, 186, 186, 187, 187, 187, 188, 188, 188, 189, 189, 189, 190, 190, 190, 192, 192, 193, 193, 194, 194, 195, 195, 195, 196, 199, 201, 201, 202, 202, 203, 203, 203, 204, 204, 206, 206, 207 }, aid2 { 149, 353, 154, 354, 158, 362, 182, 380, 85, 86, 91, 92, 103, 247, 101, 102, 109, 115, 123, 131, 138, 140, 142, 147, 151, 155, 156, 157, 167, 367, 165, 170, 171, 177, 375, 177, 183, 191, 200, 409, 197, 198, 200, 202, 410, 205, 81, 84, 86, 85, 88, 217, 87, 92, 222, 91, 98, 226, 94, 101, 232, 102, 105, 239, 104, 245, 246, 109, 113, 257, 112, 124, 262, 115, 117, 264, 120, 146, 283, 122, 140, 287, 123, 135, 288, 130, 131, 291, 129, 147, 303, 124, 305, 306, 124, 309, 138, 143, 310, 142, 145, 312, 141, 157, 322, 144, 155, 326, 153, 165, 336, 151, 166, 337, 156, 162, 338, 150, 175, 341, 146, 342, 343, 160, 170, 349, 146, 352, 171, 178, 363, 174, 184, 369, 175, 372, 373, 175, 374, 183, 187, 376, 188, 191, 388, 185, 198, 389, 184, 390, 391, 184, 395, 196, 199, 397, 197, 203, 399, 195, 205, 400, 194, 208, 406, 208, 411, 412, 208, 413, 82, 85, 209, 83, 210, 211, 84, 212, 213, 214, 215, 87, 89, 216, 90, 91, 218, 219, 220, 221, 93, 223, 224, 94, 95, 96, 97, 225, 99, 227, 100, 228, 229, 230, 231, 102, 233, 234, 103, 235, 103, 236, 104, 106, 237, 107, 109, 238, 108, 240, 241, 110, 111, 242, 112, 243, 244, 248, 249, 250, 251, 252, 253, 254, 255, 114, 115, 256, 116, 258, 259, 120, 260, 261, 118, 123, 263, 119, 265, 266, 126, 127, 267, 268, 269, 122, 125, 132, 270, 131, 271, 136, 272, 273, 275, 276, 277, 278, 279, 280, 129, 134, 139, 274, 138, 281, 133, 142, 282, 284, 285, 286, 137, 289, 290, 148, 292, 293, 149, 151, 294, 295, 296, 297, 150, 298, 299, 300, 301, 302, 141, 154, 304, 152, 156, 307, 147, 158, 308, 155, 161, 311, 313, 314, 315, 316, 317, 318, 319, 163, 320, 321, 157, 159, 323, 324, 325, 327, 328, 168, 329, 330, 164, 165, 331, 332, 333, 334, 167, 171, 335, 172, 173, 169, 339, 340, 170, 344, 345, 176, 346, 177, 347, 348, 174, 350, 351, 179, 355, 180, 356, 357, 358, 359, 360, 361, 182, 183, 364, 181, 365, 181, 366, 368, 370, 371, 186, 191, 377, 190, 378, 379, 197, 382, 383, 189, 200, 381, 192, 384, 385, 194, 386, 387, 193, 199, 196, 201, 392, 393, 198, 202, 394, 204, 396, 206, 398, 401, 402, 205, 403, 404, 207, 405, 207, 407, 408 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, double, double, 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, 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, double, 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, 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, double, single, single, single, single, single, double, 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, double, 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, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 81, above 38, top 82, bottom 85, below 209, parity clockwise, type tetrahedral }, tetrahedral { center 87, above 40, top 89, bottom 86, below 216, parity counterclockwise, type tetrahedral }, tetrahedral { center 88, above 39, top 90, bottom 91, below 218, parity clockwise, type tetrahedral }, tetrahedral { center 94, above 42, top 97, bottom 92, below 225, parity counterclockwise, type tetrahedral }, tetrahedral { center 104, above 44, top 106, bottom 101, below 237, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 43, top 107, bottom 109, below 238, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 45, top 114, bottom 115, below 256, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 47, top 118, bottom 123, below 263, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 122, top 132, bottom 125, below 270, parity counterclockwise, type tetrahedral }, tetrahedral { center 122, above 49, top 121, bottom 131, below 271, parity clockwise, type tetrahedral }, tetrahedral { center 128, above 129, top 139, bottom 134, below 274, parity counterclockwise, type tetrahedral }, tetrahedral { center 129, above 52, top 128, bottom 138, below 281, parity clockwise, type tetrahedral }, tetrahedral { center 130, above 51, top 133, bottom 142, below 282, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 50, top 149, bottom 151, below 294, parity clockwise, type tetrahedral }, tetrahedral { center 141, above 57, top 154, bottom 140, below 304, parity counterclockwise, type tetrahedral }, tetrahedral { center 143, above 55, top 152, bottom 156, below 307, parity clockwise, type tetrahedral }, tetrahedral { center 144, above 58, top 158, bottom 147, below 308, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 56, top 161, bottom 155, below 311, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 59, top 159, bottom 157, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 64, top 164, bottom 165, below 331, parity clockwise, type tetrahedral }, tetrahedral { center 162, above 61, top 167, bottom 171, below 335, parity clockwise, type tetrahedral }, tetrahedral { center 167, above 24, top 162, bottom 176, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 66, top 182, bottom 183, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 185, above 72, top 186, bottom 191, below 377, parity clockwise, type tetrahedral }, tetrahedral { center 188, above 71, top 189, bottom 200, below 381, parity clockwise, type tetrahedral }, tetrahedral { center 195, above 77, top 202, bottom 198, below 394, parity counterclockwise, 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 }, conformers { { x { { 124651, 10, -4 }, { 38004, 10, -4 }, { 164606, 10, -4 }, { 179292, 10, -4 }, { 183267, 10, -4 }, { 162163, 10, -4 }, { 191927, 10, -4 }, { 1262, 10, -2 }, { 148626, 10, -4 }, { 116689, 10, -4 }, { 219247, 10, -4 }, { 206613, 10, -4 }, { 179292, 10, -4 }, { 151972, 10, -4 }, { 82645, 10, -4 }, { 191927, 10, -4 }, { 55324, 10, -4 }, { 109965, 10, -4 }, { 164606, 10, -4 }, { 124651, 10, -4 }, { 137286, 10, -4 }, { 219247, 10, -4 }, { 4269, 10, -3 }, { 223933, 10, -4 }, { 7001, 10, -3 }, { 97331, 10, -4 }, { 206613, 10, -4 }, { 25369, 10, 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wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 75, 75, 81, 87, 88, 93, 93, 94, 95, 96, 99, 100, 104, 105, 113, 117, 121, 122, 128, 129, 130, 135, 141, 143, 144, 145, 153, 160, 162, 163, 163, 167, 172, 173, 178, 179, 180, 185, 188, 192, 192, 193, 193, 195, 196, 201, 204, 206 }, aid2 { 196, 199, 85, 40, 39, 95, 96, 42, 99, 100, 103, 103, 44, 43, 45, 47, 132, 49, 139, 52, 51, 50, 57, 55, 58, 56, 59, 64, 61, 172, 173, 24, 179, 180, 66, 181, 181, 72, 71, 193, 199, 196, 201, 77, 204, 206, 207, 207 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 672, 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 43 }, { 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 51 }, { 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 99 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003060 C000000000005801F400001E04100800000D3CE5DE06BFCEF3C99204A80335F77C00828020B122 2009D9A1BE6C988A76F6C299B394700866F613D8D807BCDFF28EA0000000000200004000000000 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 "(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amin o]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)p ropanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]am ino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-5-guan idino-pentanoyl]amino]-5-[[(1R)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-[[(1S ,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S) -1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydro xymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(su lfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2 -methyl-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl ]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-1-(sulfan ylmethyl)ethyl]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 "2021.05.07" }, value sval "(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxope ntyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3 -(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]am ino]-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercap to-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5 -[[(2R)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1 -[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[( 1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy- 1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-mercapto-1-oxopr opan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]am ino]-3-methyl-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxo propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3- mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[( 2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl] amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphen yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopent anoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]- 5-carbamimidamidopentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1- [[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(2S ,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[ 2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2- (1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxoprop an-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl ]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-me thyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2- yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sul fanylpropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl ]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphe nyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopen tanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino] -5-carbamimidamidopentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-[[(2S)-5-carbamimida mido-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[( 2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino ]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]- 2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl ]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-ox o-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino] -3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopent anoic 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 "(4S)-4-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2- [[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl ]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyph enyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-5-carbamimidamido -pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoy lamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-[[(2S)-5-car bamimidamido-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2 -[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1 -oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidany l-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylid ene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-ox idanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-me thyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl ]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]- 3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan- 2-yl]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 "2021.05.07" }, value sval "(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amin o]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]a cetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pe ntanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl] amino]-5-[[(1R)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-[[(1S,2S)-1-[[(1S)-1- benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H -indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl] amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl] carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amin o]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-gu anidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl] amino]-5-keto-valeric 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/C128H205N43O33S4/c1-13-64(7)98(119(199)158-78(32- 22-44-142-126(134)135)107(187)151-67(10)102(182)163-89(60-207)115(195)169-99(6 5(8)14-2)120(200)161-84(49-70-26-16-15-17-27-70)113(193)170-100(69(12)173)121( 201)166-88(59-206)106(186)147-53-92(175)146-54-93(176)154-86(57-172)114(194)15 5-79(33-23-45-143-127(136)137)110(190)162-85(123(203)204)51-72-52-145-76-30-19 -18-28-74(72)76)168-116(196)90(61-208)165-111(191)81(40-41-96(179)180)156-108( 188)77(31-21-43-141-125(132)133)153-94(177)55-149-105(185)87(58-205)164-112(19 2)82(48-62(3)4)159-109(189)80(34-24-46-144-128(138)139)157-118(198)97(63(5)6)1 67-95(178)56-148-104(184)83(50-71-36-38-73(174)39-37-71)160-117(197)91-35-25-4 7-171(91)122(202)68(11)152-101(181)66(9)150-103(183)75(129)29-20-42-140-124(13 0)131/h15-19,26-28,30,36-39,52,62-69,75,77-91,97-100,145,172-174,205-208H,13-1 4,20-25,29,31-35,40-51,53-61,129H2,1-12H3,(H,146,175)(H,147,186)(H,148,184)(H, 149,185)(H,150,183)(H,151,187)(H,152,181)(H,153,177)(H,154,176)(H,155,194)(H,1 56,188)(H,157,198)(H,158,199)(H,159,189)(H,160,197)(H,161,200)(H,162,190)(H,16 3,182)(H,164,192)(H,165,191)(H,166,201)(H,167,178)(H,168,196)(H,169,195)(H,170 ,193)(H,179,180)(H,203,204)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4 ,136,137,143)(H4,138,139,144)/t64-,65-,66-,67-,68-,69+,75-,77-,78-,79-,80-,81- ,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UMWATRUECUZHIU-RQVBDAOGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3001.4601357" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C128H205N43O33S4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3002.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C( C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC(=O)NCC(=O)NC(CO)C( =O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CS)NC(=O)C(CCC(=O)O )NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O) C(C(C)C)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(C)NC(=O)C (CCCNC(=N)N)N" }, { 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@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C( =O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]( [C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N )N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O) NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC CNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCC N5C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 124, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3000.4567809" } }, count { heavy-atom 208, atom-chiral 26, atom-chiral-def 26, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }