PC-Compounds ::= { { id { id cid 46882327 }, 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 }, element { s, s, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 34, 35, 36, 37, 38, 38, 39, 40, 41, 41, 42, 43, 44, 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, 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, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 97, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 107, 107, 108, 108, 108, 109, 109, 110, 110, 110, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 117, 118, 118, 118, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 126, 126, 127, 127, 128, 128, 128, 129, 130, 130, 130, 131, 131, 131, 133, 133, 133, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 139, 140, 140, 140, 141, 141, 143, 143, 144, 144, 144, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 150, 150, 152, 152, 152, 153, 153, 153, 154, 154, 156, 156, 156, 157, 159, 161, 161, 161, 162, 162, 163, 163, 163, 164, 164, 165, 165, 165, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170, 172, 172, 172, 173, 173, 173, 176, 176, 176, 177, 177, 177, 178, 178, 179, 180, 180, 181, 181, 181, 182, 182, 183, 183, 183, 184, 184, 184, 186, 187, 187, 187, 188, 188, 189, 189, 189, 190, 190, 192, 192, 193, 193, 193, 195, 196, 196, 196, 197, 197, 203, 203, 204, 204, 204, 205, 205, 205, 206, 206, 206, 207, 207, 207, 208, 208, 210, 211, 211, 213, 213, 214, 214, 216, 216, 217, 217 }, aid2 { 2, 101, 121, 4, 149, 154, 6, 190, 192, 96, 97, 102, 106, 111, 119, 120, 129, 132, 134, 138, 139, 142, 145, 150, 326, 151, 155, 157, 159, 160, 171, 174, 175, 179, 186, 191, 194, 199, 411, 195, 199, 201, 203, 416, 202, 209, 212, 421, 210, 212, 215, 218, 424, 92, 95, 97, 96, 99, 227, 98, 106, 233, 102, 104, 238, 107, 120, 249, 111, 113, 250, 109, 125, 262, 119, 122, 267, 126, 139, 284, 127, 138, 285, 125, 286, 287, 132, 136, 291, 125, 292, 134, 144, 296, 145, 152, 311, 141, 158, 314, 143, 157, 316, 142, 317, 318, 146, 159, 319, 151, 153, 321, 155, 163, 330, 160, 165, 335, 158, 342, 343, 162, 175, 344, 158, 348, 164, 179, 351, 166, 185, 357, 174, 181, 363, 171, 187, 365, 172, 186, 366, 178, 198, 381, 180, 200, 382, 182, 195, 383, 191, 193, 386, 188, 201, 387, 185, 390, 391, 185, 393, 194, 205, 395, 196, 202, 394, 197, 210, 403, 198, 404, 405, 200, 406, 407, 198, 410, 200, 412, 209, 211, 415, 215, 422, 423, 93, 96, 219, 94, 220, 221, 95, 222, 223, 224, 225, 98, 101, 226, 100, 102, 228, 103, 229, 230, 231, 232, 109, 234, 235, 105, 111, 236, 110, 112, 237, 107, 108, 239, 114, 115, 240, 241, 242, 117, 243, 244, 245, 246, 247, 116, 119, 248, 251, 252, 253, 254, 255, 256, 118, 257, 258, 259, 260, 261, 123, 124, 263, 127, 126, 264, 265, 128, 129, 266, 268, 269, 270, 271, 272, 273, 132, 274, 275, 276, 133, 277, 278, 130, 131, 134, 279, 135, 280, 281, 142, 282, 283, 141, 288, 289, 137, 145, 290, 140, 293, 294, 143, 146, 147, 148, 295, 297, 298, 150, 299, 149, 151, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 312, 313, 154, 155, 315, 156, 160, 320, 322, 323, 161, 324, 325, 164, 162, 166, 327, 328, 169, 329, 167, 171, 331, 332, 333, 168, 174, 334, 336, 337, 170, 338, 339, 173, 340, 341, 345, 346, 347, 178, 349, 350, 175, 176, 352, 180, 353, 354, 177, 355, 356, 183, 184, 358, 359, 360, 182, 361, 362, 189, 191, 364, 190, 367, 368, 369, 370, 371, 372, 373, 188, 194, 374, 375, 192, 376, 199, 377, 378, 379, 380, 384, 385, 202, 203, 388, 197, 201, 206, 389, 204, 392, 396, 397, 208, 399, 400, 207, 209, 398, 212, 401, 402, 215, 408, 409, 213, 214, 211, 413, 414, 216, 417, 217, 418, 218, 419, 218, 420 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 92, above 46, top 93, bottom 96, below 219, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 48, top 101, bottom 97, below 226, parity counterclockwise, type tetrahedral }, tetrahedral { center 99, above 47, top 100, bottom 102, below 228, parity clockwise, type tetrahedral }, tetrahedral { center 104, above 49, top 105, bottom 111, below 236, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 104, top 112, bottom 110, below 237, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 50, top 108, bottom 106, below 239, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 51, top 116, bottom 119, below 248, parity clockwise, type tetrahedral }, tetrahedral { center 122, above 53, top 128, bottom 129, below 266, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 54, top 121, bottom 132, below 274, parity clockwise, type tetrahedral }, tetrahedral { center 130, above 129, top 134, bottom 131, below 279, parity counterclockwise, type tetrahedral }, tetrahedral { center 136, above 57, top 137, bottom 145, below 290, parity clockwise, type tetrahedral }, tetrahedral { center 143, above 62, top 150, bottom 138, below 299, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 59, top 149, bottom 151, below 300, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 60, top 154, bottom 155, below 315, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 65, top 156, bottom 160, below 320, parity clockwise, type tetrahedral }, tetrahedral { center 162, above 69, top 169, bottom 159, below 329, parity counterclockwise, type tetrahedral }, tetrahedral { center 163, above 66, top 167, bottom 171, below 331, parity clockwise, type tetrahedral }, tetrahedral { center 165, above 67, top 168, bottom 174, below 334, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 75, top 176, bottom 175, below 352, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 73, top 189, bottom 191, below 364, parity clockwise, type tetrahedral }, tetrahedral { center 182, above 78, top 190, bottom 179, below 367, parity counterclockwise, type tetrahedral }, tetrahedral { center 188, above 80, top 192, bottom 186, below 376, parity counterclockwise, type tetrahedral }, tetrahedral { center 193, above 79, top 203, bottom 202, below 388, parity counterclockwise, type tetrahedral }, tetrahedral { center 196, above 84, top 206, bottom 201, below 389, parity counterclockwise, type tetrahedral }, tetrahedral { center 197, above 85, top 204, bottom 195, below 392, parity counterclockwise, type tetrahedral }, tetrahedral { center 205, above 83, top 207, bottom 209, below 398, 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, 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 }, conformers { { x { { 159077, 10, -4 }, { 152901, 10, -4 }, { 122714, 10, -4 }, { 112837, 10, -4 }, { 155428, 10, -4 }, { 154335, 10, -4 }, { 154343, 10, -4 }, { 172242, 10, -4 }, { 148158, 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-4 }, { -13429, 10, -4 }, { -22348, 10, -4 }, { -45421, 10, -4 }, { -42488, 10, -4 }, { -61532, 10, -4 }, { -58599, 10, -4 }, { -2949, 10, -3 }, { -32839, 10, -4 }, { -37963, 10, -4 }, { -75544, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 92, 98, 99, 104, 105, 107, 113, 122, 126, 130, 136, 143, 144, 152, 153, 162, 163, 165, 172, 181, 182, 188, 193, 196, 197, 205, 208, 208, 213, 214, 216, 217 }, aid2 { 219, 226, 100, 236, 112, 108, 116, 128, 274, 131, 137, 150, 300, 315, 156, 169, 167, 168, 176, 189, 367, 376, 203, 206, 204, 207, 213, 214, 216, 217, 218, 218 } } } } } }, 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 { 742, 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 50 }, { 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 50 }, { 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 47 }, { 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 '00000371F07FFE007000000000000000000000000001600000003000 00000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020 000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000 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 "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R, 45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-69-(2-amino-2-oxo-ethyl)-19-(3-am ino-3-oxo-propyl)-39-(carboxymethyl)-10,21,27,30,63-pentakis(3-guanidinopropyl )-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-16,45,57-triisobutyl-9 0-isopropyl-48-methyl-13-[(1S)-1-methylpropyl]-2,8,11,14,17,20,22,25,28,31,34, 37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-2a,3a,94 ,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,6 8,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetr ahectan-33-yl]acetic 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 "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R, 45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-69-(2-amino-2-oxoethyl)-19-(3-ami no-3-oxopropyl)-13-[(2S)-butan-2-yl]-10,21,27,30,63-pentakis(3-carbamimidamido propyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methy l]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,4 0,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2- yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56 ,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,7 8.03,7]tetrahectan-33-yl]acetic 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 "2-[(1R,7S,10S,13S,16S,1 9S,21S,24R,27S,30S,33S,36S,39 S,42R,45S,48S,54R,57S,60R,63< I>S,69S,75S,78R,84S,90S)-69-(2-amino-2- oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-10,21,27,30,63- pentakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)- 75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14 ,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91 -triacontaoxo-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,1 5,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-n onacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic 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 "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R, 45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-69-(2-amino-2-oxoethyl)-19-(3-ami no-3-oxopropyl)-13-[(2S)-butan-2-yl]-10,21,27,30,63-pentakis(3-carbamimidamido propyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methy l]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,4 0,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2- yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56 ,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,7 8.03,7]tetrahectan-33-yl]acetic 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 "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R, 45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-69-(2-azanyl-2-oxidanylidene-ethy l)-19-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-10,21,27,30,63-pe ntakis(3-carbamimidamidopropyl)-36,84-bis(hydroxymethyl)-39-(2-hydroxy-2-oxoet hyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8, 11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85, 88,91-triacontakis(oxidanylidene)-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3, 9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,8 9,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]ethanoi c 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 "2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R, 45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-69-(2-amino-2-keto-ethyl)-19-(3-a mino-3-keto-propyl)-39-(carboxymethyl)-10,21,27,30,63-pentakis(3-guanidinoprop yl)-75-(4-hydroxybenzyl)-16,45,57-triisobutyl-90-isopropyl-2,8,11,14,17,20,22, 25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triaconta keto-48-methyl-36,84-dimethylol-13-[(1S)-1-methylpropyl]-2a,3a,94,95,98,99-hex athia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80 ,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl ]acetic 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/C127H206N46O39S6/c1-12-61(10)97-121(211)164-73(39 -59(6)7)109(199)155-66(29-30-87(128)177)98(188)65(19-13-31-140-123(130)131)100 (190)166-82-53-215-217-54-83-117(207)156-67(20-14-32-141-124(132)133)101(191)1 46-45-90(180)152-75(41-88(129)178)102(192)147-46-89(179)151-74(40-63-25-27-64( 176)28-26-63)111(201)167-80-51-213-216-55-84(169-113(203)77(43-95(186)187)163- 114(204)79(50-175)165-112(202)76(42-94(184)185)162-106(196)69(22-16-34-143-126 (136)137)157-105(195)68(158-116(82)206)21-15-33-142-125(134)135)118(208)160-71 (37-57(2)3)108(198)150-62(11)99(189)145-44-92(182)154-81(115(205)161-72(38-58( 4)5)110(200)168-83)52-214-218-56-85(122(212)173-36-18-24-86(173)119(209)159-70 (107(197)172-97)23-17-35-144-127(138)139)170-120(210)96(60(8)9)171-93(183)48-1 48-103(193)78(49-174)153-91(181)47-149-104(80)194/h25-28,57-62,65-86,96-97,174 -176H,12-24,29-56H2,1-11H3,(H2,128,177)(H2,129,178)(H,145,189)(H,146,191)(H,14 7,192)(H,148,193)(H,149,194)(H,150,198)(H,151,179)(H,152,180)(H,153,181)(H,154 ,182)(H,155,199)(H,156,207)(H,157,195)(H,158,206)(H,159,209)(H,160,208)(H,161, 205)(H,162,196)(H,163,204)(H,164,211)(H,165,202)(H,166,190)(H,167,201)(H,168,2 00)(H,169,203)(H,170,210)(H,171,183)(H,172,197)(H,184,185)(H,186,187)(H4,130,1 31,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t61-,6 2-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83- ,84-,85-,86-,96-,97-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZMOZMTXNHMTIR-FSMKSGFCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -116, 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 "3192.3908128" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C127H206N46O39S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3193.7" }, { 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)C1C(=O)NC(C(=O)NC(C(=O)C(C(=O)NC2CSSCC3C(=O)NC(C(=O) NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C( =O)N5CCCC5C(=O)NC(C(=O)N1)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC4=O)CO)C( C)C)C(=O)NC(C(=O)N3)CC(C)C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC 2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N) N)CCCNC(=N)N)CCC(=O)N)CC(C)C" }, { 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]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N [C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]4 CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N5CCC[C @H]5C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC4 =O)CO)C(C)C)C(=O)N[C@H](C(=O)N3)CC(C)C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(= O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(= O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CC(C)C" }, { 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 { 154, 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 "3191.3874580" } }, count { heavy-atom 218, 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 } } }