PC-Compounds ::= { { id { id cid 44592645 }, 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, 435, 436 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 32, 33, 33, 34, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 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, 69, 70, 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, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 96, 96, 96, 97, 97, 97, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 107, 107, 107, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 112, 112, 112, 113, 113, 115, 115, 116, 116, 116, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 123, 124, 124, 125, 126, 126, 126, 127, 127, 127, 129, 129, 129, 130, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 139, 139, 140, 140, 140, 141, 143, 144, 144, 144, 145, 145, 146, 146, 147, 147, 148, 148, 150, 151, 151, 151, 152, 152, 153, 153, 155, 155, 155, 157, 157, 157, 158, 159, 159, 160, 160, 160, 161, 161, 161, 162, 163, 163, 163, 164, 164, 165, 165, 165, 166, 166, 166, 169, 169, 169, 172, 173, 173, 173, 174, 174, 174, 175, 175, 175, 178, 178, 179, 179, 179, 180, 180, 180, 181, 181, 182, 182, 182, 183, 184, 184, 185, 185, 187, 187, 187, 188, 188, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 193, 193, 194, 194, 194, 197, 197, 197, 199, 199, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 203, 204, 204, 204, 205, 205, 205, 206, 207, 207, 208, 208, 208, 209, 209, 210, 210, 213, 213, 213, 214, 214, 214, 215, 215, 215, 216, 216, 218, 218, 218, 220, 220 }, aid2 { 3, 113, 4, 115, 140, 144, 6, 153, 188, 94, 95, 98, 99, 105, 106, 114, 117, 123, 125, 128, 141, 142, 147, 341, 149, 150, 154, 156, 158, 162, 167, 375, 167, 168, 170, 171, 172, 178, 393, 176, 177, 189, 408, 183, 186, 195, 196, 198, 206, 212, 429, 211, 219, 84, 87, 94, 85, 90, 95, 92, 106, 243, 93, 105, 244, 98, 104, 251, 99, 107, 252, 108, 125, 270, 111, 123, 271, 114, 118, 273, 117, 130, 282, 124, 141, 295, 128, 137, 299, 131, 150, 311, 142, 151, 320, 146, 158, 325, 145, 162, 326, 149, 161, 329, 148, 172, 330, 154, 160, 334, 152, 168, 335, 156, 174, 344, 164, 171, 347, 166, 170, 351, 159, 183, 352, 176, 190, 374, 186, 187, 377, 181, 195, 383, 177, 385, 386, 185, 206, 387, 191, 198, 392, 196, 203, 400, 193, 217, 407, 207, 211, 413, 216, 425, 426, 217, 430, 431, 217, 432, 219, 433, 434, 220, 435, 436, 86, 98, 221, 89, 99, 222, 88, 223, 224, 88, 225, 226, 227, 228, 91, 229, 230, 91, 231, 232, 233, 234, 94, 96, 235, 95, 97, 236, 100, 102, 237, 101, 103, 238, 109, 239, 240, 110, 241, 242, 245, 246, 247, 248, 249, 250, 113, 114, 253, 108, 111, 115, 117, 254, 112, 255, 256, 257, 258, 259, 260, 261, 116, 262, 119, 120, 263, 264, 265, 266, 267, 122, 268, 269, 121, 128, 272, 274, 275, 276, 277, 278, 279, 126, 129, 280, 132, 133, 124, 127, 281, 131, 134, 283, 284, 135, 136, 285, 286, 287, 288, 142, 289, 290, 291, 292, 138, 293, 139, 294, 296, 297, 298, 300, 301, 302, 303, 304, 305, 147, 149, 306, 143, 307, 143, 308, 146, 309, 310, 145, 312, 148, 313, 314, 153, 315, 154, 316, 317, 318, 156, 319, 152, 155, 167, 321, 157, 322, 323, 324, 163, 327, 328, 177, 331, 332, 159, 165, 333, 169, 170, 336, 175, 176, 337, 164, 171, 338, 339, 178, 340, 179, 180, 342, 168, 173, 343, 184, 345, 346, 181, 182, 348, 349, 186, 189, 350, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 193, 366, 367, 185, 199, 200, 192, 368, 188, 196, 369, 370, 371, 372, 373, 198, 202, 376, 194, 195, 378, 197, 379, 380, 381, 382, 201, 204, 384, 205, 388, 389, 209, 390, 210, 391, 213, 394, 395, 396, 397, 398, 208, 211, 399, 401, 402, 403, 216, 404, 405, 207, 215, 406, 214, 409, 410, 212, 411, 212, 412, 414, 415, 416, 218, 417, 418, 219, 419, 420, 421, 422, 220, 423, 424, 427, 428 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, double, double, double, double, single, single, double, double, single, single, double, double, double, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 84, above 46, top 86, bottom 98, below 221, parity clockwise, type tetrahedral }, tetrahedral { center 85, above 47, top 89, bottom 99, below 222, parity clockwise, type tetrahedral }, tetrahedral { center 92, above 48, top 96, bottom 94, below 235, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 49, top 97, bottom 95, below 236, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 92, top 102, bottom 100, below 237, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 93, top 103, bottom 101, below 238, parity counterclockwise, type tetrahedral }, tetrahedral { center 104, above 50, top 113, bottom 114, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 107, above 51, top 115, bottom 117, below 254, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 52, top 112, bottom 105, below 255, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 53, top 116, bottom 106, below 262, parity counterclockwise, type tetrahedral }, tetrahedral { center 118, above 54, top 121, bottom 128, below 272, parity clockwise, type tetrahedral }, tetrahedral { center 121, above 118, top 129, bottom 126, below 280, parity counterclockwise, type tetrahedral }, tetrahedral { center 124, above 56, top 127, bottom 123, below 281, parity counterclockwise, type tetrahedral }, tetrahedral { center 137, above 57, top 147, bottom 149, below 306, parity clockwise, type tetrahedral }, tetrahedral { center 145, above 61, top 153, bottom 141, below 315, parity counterclockwise, type tetrahedral }, tetrahedral { center 146, above 60, top 154, bottom 140, below 316, parity counterclockwise, type tetrahedral }, tetrahedral { center 148, above 63, top 144, bottom 156, below 319, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 59, top 155, bottom 167, below 321, parity clockwise, type tetrahedral }, tetrahedral { center 152, above 65, top 157, bottom 150, below 322, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 69, top 165, bottom 158, below 333, parity counterclockwise, type tetrahedral }, tetrahedral { center 160, above 64, top 169, bottom 170, below 336, parity clockwise, type tetrahedral }, tetrahedral { center 161, above 62, top 175, bottom 176, below 337, parity clockwise, type tetrahedral }, tetrahedral { center 164, above 67, top 178, bottom 162, below 340, parity counterclockwise, type tetrahedral }, tetrahedral { center 166, above 68, top 173, bottom 168, below 343, parity counterclockwise, type tetrahedral }, tetrahedral { center 174, above 66, top 189, bottom 186, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 185, above 74, top 192, bottom 183, below 368, parity counterclockwise, type tetrahedral }, tetrahedral { center 187, above 71, top 188, bottom 196, below 369, parity clockwise, type tetrahedral }, tetrahedral { center 190, above 70, top 202, bottom 198, below 376, parity counterclockwise, type tetrahedral }, tetrahedral { center 191, above 75, top 194, bottom 195, below 378, parity clockwise, type tetrahedral }, tetrahedral { center 194, above 191, top 204, bottom 201, below 384, parity counterclockwise, type tetrahedral }, tetrahedral { center 203, above 76, top 208, bottom 211, below 399, parity clockwise, type tetrahedral }, tetrahedral { center 207, above 78, top 215, bottom 206, below 406, 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, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436 }, conformers { { x { { 1425, 10, -2 }, { 25, 10, -1 }, { 9, 10, 0 }, { 32143, 10, -4 }, { 9, 10, 0 }, { 45, 10, -1 }, { 163125, 10, -4 }, { 5, 10, 0 }, { 1575, 10, -2 }, { 70714, 10, -4 }, { 40909, 10, -4 }, { 155455, 10, -4 }, { 1575, 10, -2 }, { 825, 10, -2 }, { 159231, 10, -4 }, { 12857, 10, -4 }, { 163125, 10, -4 }, { 141429, 10, -4 }, { 84375, 10, -4 }, { 171, 10, -1 }, { 9, 10, -1 }, { 225, 10, -2 }, { 11, 10, 0 }, { 9, 10, -1 }, { 135, 10, -1 }, { 10125, 10, -3 }, { 115, 10, -1 }, { 125, 10, -1 }, { 115714, 10, -4 }, { 106364, 10, -4 }, { 106364, 10, -4 }, { 5, 10, -1 }, { 117692, 10, -4 }, { 9, 10, -1 }, { 1125, 10, -2 }, { 40909, 10, -4 }, { 81, 10, -1 }, { 9, 10, -1 }, { 6923, 10, -4 }, { 5625, 10, -3 }, { 6923, 10, -4 }, { 70714, 10, -4 }, { 54, 10, -1 }, { 73636, 10, -4 }, { 55, 10, -1 }, { 174375, 10, -4 }, { 48462, 10, -4 }, { 171818, 10, -4 }, { 45, 10, -1 }, { 1725, 10, -2 }, { 34615, 10, -4 }, { 27, 10, -1 }, { 173077, 10, -4 }, { 1725, 10, -2 }, { 117, 10, -1 }, { 167143, 10, -4 }, { 174375, 10, -4 }, { 18, 10, -1 }, { 96429, 10, -4 }, { 147857, 10, -4 }, { 675, 10, -2 }, { 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200, 192, 188, 202, 195, 204, 209, 210, 208, 215, 212, 212 } } } } } }, 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 { 736, 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 41 }, { 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 36 }, { 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 '00000371F07FFE00700000000000000000000000000162C000003060 00000000000000014000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A020 000988818E08888A763E82D93394700026F6139898079DDFA28E20000000000000004000000000 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R ,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)- 66,84-bis(2-amino-2-oxo-ethyl)-21-benzyl-81-(3-guanidinopropyl)-12,39,57-tris( hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-18,72,90-triisopropyl-42,45-dimeth yl-24,36,48,93-tetrakis[(1S)-1-methylpropyl]-a,2,5,10,13,16,19,22,25,31,34,37, 40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaoxo-3a,4a ,7a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59 ,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.47.4.415,60.43 3,75.026,30.095,99]tridecahectane-7-carboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R ,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)- 66,84-bis(2-amino-2-oxoethyl)-24,36,48,93-tetrakis[(2S)-butan-2-yl]-81-(3-carb amimidamidopropyl)-12,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-4 2,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,7 0,73,76,79,82,85,88,91,94-hentriacontaoxo-21-(phenylmethyl)-18,72,90-tri(propa n-2-yl)-3a,4a,7a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,4 7,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.4 7.4.415,60.433,75.026,30.095,99]tridecahectane-7-carboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45 S,48S,54R,57S,60R,63S,66S,69S ,72S,75S,78S,81S,84S,90S,93S< /I>,99S)-63,69-bis(4-aminobutyl)-66,84-bis(2-amino-2-oxoethyl)-21-benzy l-24,36,48,93-tetrakis[(2S)-butan-2-yl]-81-(3-carbamimidamidopropyl)-12 ,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-42,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82, 85,88,91,94-hentriacontaoxo-18,72,90-tri(propan-2-yl)-3a,4a,7 a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26 ,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacont azahexacyclo[52.47.4.415,60.433,75.026,30.095,99]tridecahectane-7-carboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R ,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)- 66,84-bis(2-amino-2-oxoethyl)-21-benzyl-24,36,48,93-tetrakis[(2S)-butan-2-yl]- 81-(3-carbamimidamidopropyl)-12,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphenyl )methyl]-42,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58, 61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaoxo-18,72,90-tri(propan-2-yl)- 3a,4a,7a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,47,50,53, 56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.47.4.415, 60.433,75.026,30.095,99]tridecahectane-7-carboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R ,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-azanylbutyl) -66,84-bis(2-azanyl-2-oxidanylidene-ethyl)-24,36,48,93-tetrakis[(2S)-butan-2-y l]-81-(3-carbamimidamidopropyl)-12,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphe nyl)methyl]-42,45-dimethyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55, 58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontakis(oxidanylidene)-21-(phen ylmethyl)-18,72,90-tri(propan-2-yl)-3a,4a,7a,8a,11a,12a-hexathia-1a,3,6,11,14, 17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95- hentriacontazahexacyclo[52.47.4.415,60.433,75.026,30.095,99]tridecahectane-7-c arboxylic 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 "(1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R ,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)- 66,84-bis(2-amino-2-keto-ethyl)-21-benzyl-81-(3-guanidinopropyl)-78-(4-hydroxy benzyl)-18,72,90-triisopropyl-a,2,5,10,13,16,19,22,25,31,34,37,40,43,46,49,52, 55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontaketo-42,45-dimethyl-12,3 9,57-trimethylol-24,36,48,93-tetrakis[(1S)-1-methylpropyl]-3a,4a,7a,8a,11a,12a -hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,7 4,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.47.4.415,60.433,75.026,30.09 5,99]tridecahectane-7-carboxylic 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/C137H216N38O39S6/c1-17-68(11)105-129(206)147-54-1 00(184)152-89-60-216-215-59-88-112(189)146-53-99(183)150-80(136(213)214)42-43- 98(182)151-85(56-176)120(197)163-92-63-219-217-61-90(162-121(198)87(58-178)160 -122(89)199)123(200)155-77(33-24-26-44-138)113(190)158-84(52-97(141)181)117(19 4)153-78(34-25-27-45-139)115(192)168-104(67(9)10)131(208)166-91(124(201)156-81 (50-75-38-40-76(179)41-39-75)116(193)154-79(35-28-46-144-137(142)143)114(191)1 57-83(51-96(140)180)111(188)145-55-101(185)167-102(65(5)6)132(209)173-108(71(1 4)20-4)135(212)175-48-29-36-94(175)127(204)164-88)62-218-220-64-93(126(203)171 -106(69(12)18-2)133(210)161-86(57-177)119(196)149-72(15)109(186)148-73(16)110( 187)170-105)165-128(205)95-37-30-47-174(95)134(211)107(70(13)19-3)172-118(195) 82(49-74-31-22-21-23-32-74)159-130(207)103(66(7)8)169-125(92)202/h21-23,31-32, 38-41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H 2,140,180)(H2,141,181)(H,145,188)(H,146,189)(H,147,206)(H,148,186)(H,149,196)( H,150,183)(H,151,182)(H,152,184)(H,153,194)(H,154,193)(H,155,200)(H,156,201)(H ,157,191)(H,158,190)(H,159,207)(H,160,199)(H,161,210)(H,162,198)(H,163,197)(H, 164,204)(H,165,205)(H,166,208)(H,167,185)(H,168,192)(H,169,202)(H,170,187)(H,1 71,203)(H,172,195)(H,173,209)(H,213,214)(H4,142,143,144)/t68-,69-,70-,71-,72-, 73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95 -,102-,103-,104-,105-,106-,107-,108-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WVDDKBIDSUUCLT-AWZLLTDASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -69, 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 "3210.4444711" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C137H216N38O39S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3211.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(CCC(=O)NC(C(=O )NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N C(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C) C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CC CC7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N )CCCCN)NC(=O)C(NC2=O)CO)CO)C(=O)O" }, { 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@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N [C@@H](CCC(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H ](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O) N[C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](N C(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O) N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)C(C) C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC 2=O)CO)CO)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 135, 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 "3209.4411162" } }, count { heavy-atom 220, atom-chiral 32, atom-chiral-def 32, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }