PC-Compounds ::= { { id { id cid 44592647 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 34, 35, 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, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 95, 95, 95, 97, 97, 97, 98, 98, 98, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 104, 104, 104, 105, 105, 105, 106, 106, 107, 107, 107, 108, 108, 109, 109, 109, 111, 111, 111, 112, 113, 113, 114, 114, 114, 116, 116, 117, 117, 118, 119, 119, 119, 120, 120, 121, 121, 121, 122, 122, 122, 124, 124, 125, 125, 126, 126, 126, 127, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 133, 133, 134, 134, 135, 135, 136, 136, 136, 137, 138, 139, 139, 140, 140, 141, 141, 144, 144, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 148, 149, 149, 149, 151, 151, 151, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 159, 159, 159, 161, 161, 161, 164, 164, 165, 165, 165, 167, 167, 167, 168, 168, 168, 170, 170, 170, 171, 171, 172, 172, 172, 173, 173, 173, 174, 174, 174, 175, 176, 176, 176, 177, 177, 177, 178, 178, 179, 179, 180, 180, 180, 181, 182, 182, 183, 183, 183, 184, 184, 185, 185, 188, 188, 188, 189, 189, 191, 191, 192, 192, 193, 193, 193, 194, 194, 194, 195, 195, 195, 196, 196, 196, 199, 199, 199, 200, 200, 200, 201, 201, 202, 202, 203, 204, 204, 206, 206, 206, 208, 208, 208, 210, 210, 210, 211, 211, 212, 212, 212, 213, 213, 213, 215, 215 }, aid2 { 3, 108, 4, 113, 136, 144, 6, 146, 183, 89, 94, 96, 99, 103, 110, 112, 115, 118, 123, 132, 137, 139, 326, 142, 143, 150, 152, 157, 158, 160, 164, 366, 162, 163, 166, 171, 376, 169, 175, 181, 186, 397, 189, 403, 186, 187, 190, 197, 198, 203, 205, 415, 209, 214, 83, 85, 89, 87, 91, 96, 88, 103, 236, 94, 102, 240, 95, 112, 244, 99, 107, 251, 106, 118, 261, 110, 114, 264, 115, 130, 273, 116, 132, 274, 120, 137, 277, 123, 131, 292, 135, 152, 307, 142, 148, 308, 140, 157, 316, 141, 160, 317, 143, 153, 319, 150, 154, 324, 151, 166, 330, 147, 175, 332, 156, 162, 333, 159, 181, 343, 163, 174, 344, 169, 172, 349, 158, 351, 352, 184, 187, 373, 178, 207, 377, 182, 203, 386, 185, 198, 388, 190, 196, 389, 197, 199, 396, 204, 209, 404, 207, 413, 414, 207, 416, 211, 417, 418, 214, 421, 422, 215, 423, 424, 84, 94, 216, 86, 217, 218, 86, 219, 220, 221, 222, 90, 99, 223, 89, 93, 224, 92, 225, 226, 92, 227, 228, 229, 230, 98, 100, 231, 96, 97, 232, 101, 104, 233, 105, 234, 235, 237, 238, 239, 109, 241, 242, 108, 110, 243, 106, 245, 246, 247, 248, 249, 250, 111, 252, 113, 115, 253, 254, 255, 256, 257, 258, 117, 259, 260, 116, 262, 263, 119, 123, 265, 266, 267, 124, 125, 120, 121, 268, 269, 122, 270, 126, 127, 271, 128, 129, 272, 133, 275, 134, 276, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 142, 290, 291, 139, 143, 293, 135, 138, 294, 138, 295, 145, 296, 141, 297, 298, 140, 299, 149, 300, 146, 301, 150, 302, 147, 303, 304, 158, 305, 306, 309, 310, 163, 311, 155, 162, 312, 313, 314, 315, 152, 161, 318, 164, 169, 320, 166, 167, 321, 170, 322, 323, 157, 171, 325, 160, 165, 327, 168, 328, 329, 173, 331, 176, 177, 334, 179, 335, 336, 178, 337, 338, 186, 339, 340, 341, 342, 180, 190, 345, 346, 347, 348, 187, 189, 350, 185, 353, 354, 355, 356, 357, 358, 359, 360, 191, 192, 193, 194, 361, 182, 188, 362, 184, 363, 364, 197, 365, 367, 368, 195, 369, 370, 371, 372, 201, 374, 202, 375, 378, 379, 380, 381, 382, 383, 200, 384, 385, 198, 208, 387, 206, 209, 390, 211, 391, 392, 205, 393, 205, 394, 204, 210, 395, 212, 398, 399, 400, 401, 402, 214, 405, 406, 407, 408, 213, 409, 410, 215, 411, 412, 419, 420 }, order { single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, 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, 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, double, 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, 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, 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, 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 } }, stereo { tetrahedral { center 83, above 46, top 84, bottom 94, below 216, parity clockwise, type tetrahedral }, tetrahedral { center 87, above 47, top 90, bottom 99, below 223, parity clockwise, type tetrahedral }, tetrahedral { center 88, above 48, top 93, bottom 89, below 224, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 88, top 100, bottom 98, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 50, top 97, bottom 96, below 232, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 95, top 104, bottom 101, below 233, parity counterclockwise, type tetrahedral }, tetrahedral { center 102, above 49, top 108, bottom 110, below 243, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 52, top 111, bottom 103, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 51, top 113, bottom 115, below 253, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 53, top 119, bottom 123, below 265, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 56, top 122, bottom 118, below 270, parity counterclockwise, type tetrahedral }, tetrahedral { center 131, above 57, top 139, bottom 143, below 293, parity clockwise, type tetrahedral }, tetrahedral { center 135, above 58, top 145, bottom 132, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 139, above 19, top 131, bottom 149, below 300, parity clockwise, type tetrahedral }, tetrahedral { center 140, above 60, top 146, bottom 137, below 301, parity counterclockwise, type tetrahedral }, tetrahedral { center 141, above 61, top 136, bottom 150, below 302, parity clockwise, type tetrahedral }, tetrahedral { center 147, above 65, top 144, bottom 163, below 311, parity clockwise, type tetrahedral }, tetrahedral { center 148, above 59, top 155, bottom 162, below 312, parity clockwise, type tetrahedral }, tetrahedral { center 151, above 64, top 161, bottom 152, below 318, parity counterclockwise, type tetrahedral }, tetrahedral { center 153, above 62, top 164, bottom 169, below 320, parity clockwise, type tetrahedral }, tetrahedral { center 154, above 63, top 167, bottom 166, below 321, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 66, top 157, bottom 171, below 325, parity clockwise, type tetrahedral }, tetrahedral { center 159, above 67, top 165, bottom 160, below 327, parity counterclockwise, type tetrahedral }, tetrahedral { center 164, above 27, top 153, bottom 173, below 331, parity clockwise, type tetrahedral }, tetrahedral { center 172, above 69, top 180, bottom 190, below 345, parity clockwise, type tetrahedral }, tetrahedral { center 174, above 68, top 189, bottom 187, below 350, parity counterclockwise, type tetrahedral }, tetrahedral { center 182, above 73, top 188, bottom 181, below 362, parity counterclockwise, type tetrahedral }, tetrahedral { center 184, above 71, top 183, bottom 197, below 365, parity clockwise, type tetrahedral }, tetrahedral { center 196, above 75, top 208, bottom 198, below 387, parity counterclockwise, type tetrahedral }, tetrahedral { center 199, above 76, top 206, bottom 209, below 390, parity clockwise, type tetrahedral }, tetrahedral { center 204, above 77, top 210, bottom 203, 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, 422, 423, 424 }, conformers { { x { { 134583, 10, -4 }, { 25, 10, -1 }, { 100455, 10, -4 }, { 30357, 10, -4 }, { 85, 10, -1 }, { 425, 10, -2 }, { 154062, 10, -4 }, { 146818, 10, -4 }, { 69546, 10, -4 }, { 38636, 10, -4 }, { 150385, 10, -4 }, { 14875, 10, -3 }, { 62333, 10, -4 }, { 1105, 10, -2 }, { 150385, 10, -4 }, { 151786, 10, -4 }, { 12143, 10, -4 }, { 133571, 10, -4 }, { 1275, 10, -2 }, { 91071, 10, -4 }, { 9444, 10, -4 }, { 115909, 10, -4 }, { 109286, 10, -4 }, { 95625, 10, -4 }, { 2125, 10, -3 }, { 115909, 10, -4 }, { 28333, 10, -4 }, { 100455, 10, -4 }, { 7083, 10, -4 }, { 107667, 10, -4 }, { 111154, 10, -4 }, { 85, 10, -2 }, { 5, 10, -1 }, { 765, 10, -2 }, { 105, 10, -1 }, { 38636, 10, -4 }, { 115, 10, -1 }, { 85, 10, -2 }, { 7083, 10, -4 }, { 53125, 10, -4 }, { 7727, 10, -4 }, { 66786, 10, -4 }, { 85, 10, -1 }, { 69546, 10, -4 }, { 55, 10, -1 }, { 164688, 10, -4 }, { 35417, 10, -4 }, { 163462, 10, -4 }, { 162273, 10, -4 }, { 425, 10, -2 }, { 38636, 10, -4 }, { 163462, 10, -4 }, { 162917, 10, -4 }, { 95, 10, -1 }, { 47222, 10, -4 }, { 157857, 10, -4 }, { 163929, 10, -4 }, { 133571, 10, -4 }, { 92083, 10, -4 }, { 6375, 10, -3 }, { 131364, 10, -4 }, { 6071, 10, -4 }, { 131364, 10, -4 }, { 119, 10, -1 }, { 6538, 10, -4 }, { 765, 10, -2 }, { 935, 10, -2 }, { 6538, 10, -4 }, { 7083, 10, -4 }, { 6375, 10, -3 }, { 12143, 10, -4 }, { 141667, 10, -4 }, { 78929, 10, -4 }, { 5312, 10, -4 }, { 7727, 10, -4 }, { 74375, 10, -4 }, { 85, 10, -1 }, { 10625, 10, -3 }, { 14875, 10, -3 }, { 69546, 10, -4 }, { 65, 10, -1 }, { 425, 10, -2 }, { 1445, 10, -2 }, { 115909, 10, -4 }, { 1615, 10, -2 }, { 162273, 10, 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159, 164, 172, 174, 179, 179, 182, 184, 191, 192, 196, 199, 201, 202, 204 }, aid2 { 84, 90, 89, 100, 96, 104, 108, 111, 113, 119, 124, 125, 122, 133, 134, 143, 138, 138, 145, 19, 146, 136, 144, 155, 161, 169, 167, 171, 165, 27, 180, 189, 191, 192, 188, 183, 201, 202, 208, 206, 205, 205, 210 } } } } } }, 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 { 717, 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 37 }, { 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 00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020 000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000 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 "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 ,46-bis(2-amino-2-oxo-ethyl)-91-benzyl-31-(3-guanidinopropyl)-70,73-bis[(1R)-1 -hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-76-isobuty l-40,67,94-triisopropyl-64-methyl-22,88-bis[(1S)-1-methylpropyl]-3,6,9,12,15,2 1,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-tria contaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47, 50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413, 58.437,79.016,20.082,86]octahectan-7-yl]propanoic 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 "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 ,46-bis(2-amino-2-oxoethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopr opyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphe nyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42, 45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-91-(phenylmeth yl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26, 29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazah exacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic 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 "3-[(1R,4R,7S,13R,16S,22 S,28S,31S,34S,37R,40S,43S,46< I>S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94 S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-b is[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)- 1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl -76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63, 66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,67,94-tri(propan-2-yl)-2a ,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38 ,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50 .44.4.413,58.437,79.016,20.082,86] octahectan-7-yl]propanoic 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 "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 ,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-bis[(2S)-butan-2-yl]-31-(3-carbami midamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4- hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33 ,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,6 7,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35 ,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo [50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic 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 "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-2 8,46-bis(2-azanyl-2-oxidanylidene-ethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carb amimidamidopropyl)-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-met hyl-76-(2-methylpropyl)-70,73-bis[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,3 0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis( oxidanylidene)-91-(phenylmethyl)-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-h exathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,7 7,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octa hectan-7-yl]propanoic 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 "3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,5 2R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28 ,46-bis(2-amino-2-keto-ethyl)-91-benzyl-31-(3-guanidinopropyl)-34-(4-hydroxybe nzyl)-70,73-bis[(1R)-1-hydroxyethyl]-76-isobutyl-40,67,94-triisopropyl-3,6,9,1 2,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,9 6-triacontaketo-64-methyl-4,55-dimethylol-22,88-bis[(1S)-1-methylpropyl]-2a,3a ,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62 ,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016, 20.082,86]octahectan-7-yl]propionic 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/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-2 6-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157- 87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145- 95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18- 20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88 (121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174) 129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-21 4-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82( 50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48- 72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-8 1(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,9 9-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,17 7)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191 )(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204) (H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)( H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H ,181,182)(H4,138,139,140)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81- ,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105- /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KERWJIKEFRTRJG-HQBYQADJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -76, 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 "3141.3866219" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C133H209N37O39S6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "3142.7" }, { 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)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C( =O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N CC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC 5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC (=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC (=O)CNC3=O)CCC(=O)O)CO)CO" }, { 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)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O )N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[ C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N 1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC (=O)[C@@H](NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)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](C(=O)NCC(=O)N4)C)C(C)C)[C@@H](C)O)[C@@H](C)O)CC(C)C)[ C@@H](C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)C O)CO" }, { 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 "3140.3832670" } }, count { heavy-atom 215, atom-chiral 31, atom-chiral-def 31, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }