PC-Compounds ::= { { id { id cid 16132362 }, 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 }, element { 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, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 40, 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, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 76, 76, 76, 77, 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, 87, 88, 88, 89, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 92, 94, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 101, 101, 101, 102, 102, 102, 104, 104, 104, 105, 105, 105, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 118, 119, 119, 119, 121, 121, 121, 122, 122, 122, 124, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 128, 128, 128, 129, 129, 132, 134, 134, 135, 135, 137, 137, 137, 138, 138, 138, 139, 139, 140, 141, 141, 144, 144, 144, 145, 145, 145, 146, 146, 148, 148, 148, 149, 149, 149, 151, 151, 151, 154, 154, 154, 155, 155, 156, 156, 156, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 165, 165, 165, 166, 166, 166, 170, 170, 170, 171, 171, 172, 172, 173, 173, 175, 175, 175, 176, 176, 176, 177, 177, 177, 178, 178, 181, 181, 181, 182, 182, 183, 183, 183, 185, 185, 185, 187, 187, 188, 188, 189, 189, 189, 190, 190, 191, 191, 194, 194, 195, 195, 196, 196, 196, 197, 197, 197, 198, 198, 198, 199, 199, 200, 200, 203, 204, 204, 205, 205, 206, 206, 207, 207, 209, 210, 210, 211, 211, 212, 212 }, aid2 { 171, 394, 210, 418, 93, 99, 100, 103, 106, 117, 292, 117, 118, 120, 123, 130, 131, 132, 139, 325, 141, 332, 140, 142, 143, 155, 376, 152, 153, 157, 167, 168, 169, 178, 401, 174, 179, 180, 184, 186, 191, 413, 192, 414, 192, 193, 201, 202, 214, 421, 213, 88, 100, 222, 91, 99, 232, 93, 95, 233, 92, 103, 234, 98, 118, 252, 106, 119, 255, 114, 120, 267, 110, 133, 269, 112, 132, 274, 121, 123, 275, 111, 136, 282, 130, 138, 293, 131, 137, 294, 127, 140, 295, 129, 147, 298, 134, 150, 303, 133, 304, 305, 135, 309, 310, 133, 312, 136, 313, 314, 142, 145, 315, 143, 148, 318, 136, 322, 146, 157, 324, 153, 158, 337, 147, 340, 341, 152, 165, 342, 151, 167, 344, 156, 168, 350, 147, 351, 150, 356, 357, 163, 184, 361, 169, 175, 362, 150, 370, 164, 186, 369, 179, 185, 379, 180, 196, 382, 173, 208, 383, 181, 193, 385, 174, 392, 393, 189, 201, 400, 197, 202, 403, 208, 415, 416, 208, 417, 213, 419, 420, 88, 90, 94, 215, 93, 216, 91, 97, 102, 217, 104, 218, 219, 106, 220, 96, 99, 221, 223, 224, 225, 103, 107, 226, 105, 227, 228, 109, 229, 230, 100, 101, 231, 108, 235, 236, 237, 238, 239, 240, 241, 242, 110, 243, 244, 117, 245, 246, 111, 247, 248, 249, 250, 251, 253, 254, 256, 257, 113, 120, 258, 115, 259, 260, 116, 123, 261, 125, 126, 262, 122, 263, 264, 127, 130, 265, 266, 124, 131, 268, 129, 270, 271, 128, 272, 273, 276, 277, 278, 279, 280, 281, 283, 284, 134, 285, 286, 287, 288, 135, 289, 290, 139, 291, 141, 143, 296, 142, 144, 297, 299, 300, 146, 301, 302, 306, 307, 308, 149, 152, 311, 316, 317, 153, 155, 319, 154, 320, 321, 157, 160, 323, 174, 326, 327, 328, 329, 159, 169, 330, 167, 171, 331, 166, 333, 334, 172, 335, 336, 162, 164, 338, 339, 176, 177, 343, 168, 170, 345, 180, 346, 178, 179, 347, 173, 348, 349, 182, 352, 353, 354, 355, 187, 188, 358, 359, 183, 192, 360, 363, 364, 365, 366, 367, 368, 371, 372, 184, 191, 373, 194, 195, 190, 374, 375, 186, 377, 378, 199, 380, 200, 381, 193, 198, 384, 204, 205, 386, 387, 206, 388, 207, 389, 202, 390, 391, 201, 210, 395, 213, 396, 397, 203, 398, 203, 399, 402, 211, 404, 212, 405, 209, 406, 209, 407, 408, 409, 410, 214, 411, 214, 412 }, order { single, single, single, single, double, double, double, double, double, single, single, double, double, double, double, double, double, double, single, single, single, single, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, single, single, double, 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, 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, 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, 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, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 87, above 88, top 94, bottom 90, below 215, parity counterclockwise, type tetrahedral }, tetrahedral { center 88, above 42, top 87, bottom 93, below 216, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 91, top 102, bottom 97, below 217, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 43, top 89, bottom 106, below 220, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 45, top 96, bottom 99, below 221, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 44, top 107, bottom 103, below 226, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 46, top 101, bottom 100, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 50, top 113, bottom 120, below 258, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 48, top 116, bottom 123, below 261, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 51, top 124, bottom 131, below 268, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 59, top 139, bottom 132, below 291, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 54, top 141, bottom 143, below 296, parity clockwise, type tetrahedral }, tetrahedral { center 138, above 53, top 144, bottom 142, below 297, parity counterclockwise, type tetrahedral }, tetrahedral { center 145, above 62, top 149, bottom 152, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 63, top 155, bottom 153, below 319, parity counterclockwise, type tetrahedral }, tetrahedral { center 151, above 69, top 160, bottom 157, below 323, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 70, top 159, bottom 169, below 330, parity clockwise, type tetrahedral }, tetrahedral { center 158, above 66, top 171, bottom 167, below 331, parity counterclockwise, type tetrahedral }, tetrahedral { center 163, above 73, top 170, bottom 168, below 345, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 76, top 161, bottom 180, below 346, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 68, top 178, bottom 179, below 347, parity clockwise, type tetrahedral }, tetrahedral { center 175, above 74, top 183, bottom 192, below 360, parity clockwise, type tetrahedral }, tetrahedral { center 181, above 80, top 191, bottom 184, below 373, parity counterclockwise, type tetrahedral }, tetrahedral { center 189, above 82, top 198, bottom 193, below 384, parity counterclockwise, type tetrahedral }, tetrahedral { center 197, above 83, top 210, bottom 201, below 395, 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, 414, 415, 416, 417, 418, 419, 420, 421 }, conformers { { x { { 227908, 10, -4 }, { 205273, 10, -4 }, { 105991, 10, -4 }, { 5135, 10, -3 }, { 133312, 10, -4 }, { 78671, 10, -4 }, { 63985, 10, -4 }, { 78671, 10, -4 }, { 7001, 10, -3 }, { 160632, 10, -4 }, { 91305, 10, -4 }, { 118626, 10, -4 }, { 91305, 10, -4 }, { 145946, 10, -4 }, { 63985, 10, -4 }, { 46664, 10, -4 }, { 173267, 10, -4 }, { 187953, 10, -4 }, { 118626, 10, -4 }, { 173267, 10, -4 }, { 200587, 10, -4 }, { 145946, 10, -4 }, { 200587, 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wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 87, 88, 89, 91, 92, 95, 98, 112, 114, 121, 135, 137, 138, 145, 148, 151, 156, 158, 163, 164, 165, 172, 172, 175, 181, 182, 182, 187, 188, 189, 190, 190, 194, 195, 197, 199, 200, 204, 205, 206, 207, 211, 212 }, aid2 { 94, 42, 102, 43, 45, 44, 46, 50, 48, 51, 59, 54, 53, 62, 63, 69, 70, 66, 73, 76, 68, 187, 188, 74, 80, 194, 195, 199, 200, 82, 204, 205, 206, 207, 83, 203, 203, 211, 212, 209, 209, 214, 214 } } } } } }, 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 { 691, 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 47 }, { 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 55 }, { 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 108 }, { 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 '00000371F07FFE006000000000000000000000000000000000003060 C0000000000000015000001E04100800000D2CE5D806B30E82C00204A80221D23800020000A020 000988818E08888A763E82D93394700026F613989807BFCBA08E20000000000000004000000000 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 "(3S)-4-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-2-[[(1S)-4-amino-1- [[(1S)-2-[[2-[[(1S)-1-[[2-[[(1R)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-benzyl-2 -[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-but yl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-pr opyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-meth yl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4- oxo-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-b utyl]carbamoyl]-4-guanidino-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S) -2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydr oxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5- guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amin o]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]am ino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1- [[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5 -carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopenta n-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amin o]-1,4-dioxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]am ino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan- 2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]ami no]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino] -3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopen tyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl] amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1- oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amin o]-5-carbamimidamido-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-oxobutan oic 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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[ 2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1- [[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[ (2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)eth yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1 -oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl] amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3- hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]a mino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-o xopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2< I>S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4 -methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopen tanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpr opanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimid amidopentanoyl]amino]-3-methylpentanoyl]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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1- [[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5 -carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopenta n-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amin o]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]am ino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan- 2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]ami no]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino] -3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]am ino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hyd roxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-ph enylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amin o]-3-methylpentanoyl]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 "(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-azanyl-1 -[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S) -5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-pro pan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-pr opan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidany lidene)butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxida nylidene-ethyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylid ene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidany lidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-e thyl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-ox idanylidene-pentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2R)-2- [[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propan oyl]amino]-4-methyl-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carb amimidamido-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl] amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]etha noylamino]-5-carbamimidamido-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxid anylidene-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 "(3S)-4-[[(1S)-1-[[(1S,2S)-1-[[2-[[(1S)-2-[[(1S)-4-amino-1- [[(1S)-2-[[2-[[(1S)-1-[[2-[[(1R)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-benzyl-2 -[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-but yl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl ]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl -butyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-keto-bu tyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl ]carbamoyl]-4-guanidino-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[ [(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy- propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guan idino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3 -mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]amino] -5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]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/C128H207N45O39S2/c1-10-64(7)99(121(209)151-52-94( 183)152-66(9)101(189)156-77(36-37-91(130)180)109(197)167-85(56-175)105(193)150 -53-96(185)154-78(43-62(3)4)103(191)149-54-97(186)155-89(60-213)119(207)164-82 (48-92(131)181)114(202)169-86(57-176)116(204)163-81(46-68-25-16-13-17-26-68)11 3(201)159-74(29-20-40-144-126(136)137)107(195)166-84(123(211)212)47-69-32-34-7 0(179)35-33-69)172-111(199)76(31-22-42-146-128(140)141)160-115(203)83(49-98(18 7)188)165-122(210)100(65(8)11-2)173-110(198)72(27-18-38-142-124(132)133)153-95 (184)51-147-93(182)50-148-104(192)80(45-67-23-14-12-15-24-67)162-120(208)90(61 -214)171-118(206)88(59-178)170-117(205)87(58-177)168-108(196)75(30-21-41-145-1 27(138)139)157-106(194)73(28-19-39-143-125(134)135)158-112(200)79(44-63(5)6)16 1-102(190)71(129)55-174/h12-17,23-26,32-35,62-66,71-90,99-100,174-179,213-214H ,10-11,18-22,27-31,36-61,129H2,1-9H3,(H2,130,180)(H2,131,181)(H,147,182)(H,148 ,192)(H,149,191)(H,150,193)(H,151,209)(H,152,183)(H,153,184)(H,154,185)(H,155, 186)(H,156,189)(H,157,194)(H,158,200)(H,159,201)(H,160,203)(H,161,190)(H,162,2 08)(H,163,204)(H,164,207)(H,165,210)(H,166,195)(H,167,197)(H,168,196)(H,169,20 2)(H,170,205)(H,171,206)(H,172,199)(H,173,198)(H,187,188)(H,211,212)(H4,132,13 3,142)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)/t64-,65 -,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-, 89-,90-,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 "BABRMHJHAGFVGO-BRTFOEFASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -152, 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 "3063.5072791" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C128H207N45O39S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3064.4" }, { 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)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O) NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=C C=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(= O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC= C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(= O)C(CC(C)C)NC(=O)C(CO)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)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O )N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@ @H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N) C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O )NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC3= CC=CC=C3)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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 { 141, 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 "3062.5039243" } }, count { heavy-atom 214, atom-chiral 25, atom-chiral-def 25, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }