PC-Compounds ::= { { id { id cid 16133412 }, 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, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446 }, 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, 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, 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, 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, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 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, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 93, 93, 93, 94, 94, 94, 97, 97, 97, 98, 98, 98, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 105, 106, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 113, 114, 114, 116, 116, 117, 117, 117, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 124, 125, 125, 126, 126, 126, 127, 129, 129, 129, 130, 130, 130, 131, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 140, 140, 141, 141, 141, 142, 144, 145, 145, 145, 146, 146, 147, 147, 148, 148, 150, 150, 151, 151, 151, 152, 153, 153, 154, 154, 156, 156, 156, 157, 157, 157, 159, 159, 159, 162, 162, 162, 163, 164, 164, 165, 165, 165, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 172, 172, 173, 173, 173, 174, 176, 176, 176, 177, 177, 177, 178, 178, 178, 180, 180, 180, 181, 181, 181, 182, 182, 182, 183, 183, 183, 184, 184, 186, 187, 187, 187, 188, 188, 189, 189, 189, 191, 191, 192, 192, 192, 193, 193, 194, 194, 196, 196, 197, 197, 197, 198, 198, 198, 200, 200, 200, 201, 201, 201, 202, 202, 202, 204, 204, 204, 205, 205, 206, 206, 207, 207, 207, 208, 208, 208, 210, 210, 210, 211, 211, 211, 212, 212, 212, 213, 213, 213, 214, 214, 215, 215, 218, 218, 218, 219, 219, 219, 220, 220, 222, 222, 222, 224, 224 }, aid2 { 3, 114, 4, 116, 141, 145, 6, 154, 193, 95, 96, 99, 100, 106, 107, 115, 118, 124, 127, 128, 142, 143, 148, 344, 149, 152, 155, 158, 160, 161, 166, 385, 163, 172, 393, 170, 171, 174, 175, 179, 185, 411, 194, 421, 185, 186, 190, 195, 199, 203, 209, 217, 441, 216, 223, 85, 88, 95, 86, 91, 96, 93, 107, 247, 94, 106, 248, 99, 105, 255, 100, 108, 256, 109, 127, 274, 112, 124, 275, 115, 119, 277, 118, 131, 286, 125, 142, 299, 128, 138, 303, 132, 152, 315, 143, 151, 323, 146, 161, 329, 147, 163, 330, 149, 157, 331, 150, 174, 336, 155, 165, 340, 158, 159, 341, 153, 171, 342, 160, 176, 350, 164, 186, 357, 169, 175, 358, 170, 177, 359, 189, 190, 386, 192, 195, 389, 184, 199, 390, 179, 395, 396, 191, 209, 403, 196, 221, 408, 203, 207, 410, 208, 216, 426, 220, 435, 436, 221, 439, 440, 221, 442, 223, 443, 444, 224, 445, 446, 87, 99, 225, 90, 100, 226, 89, 227, 228, 89, 229, 230, 231, 232, 92, 233, 234, 92, 235, 236, 237, 238, 95, 97, 239, 96, 98, 240, 101, 103, 241, 102, 104, 242, 110, 243, 244, 111, 245, 246, 249, 250, 251, 252, 253, 254, 114, 115, 257, 109, 112, 116, 118, 258, 113, 259, 260, 261, 262, 263, 264, 265, 117, 266, 120, 121, 267, 268, 269, 270, 271, 123, 272, 273, 122, 128, 276, 278, 279, 280, 281, 282, 283, 126, 130, 284, 133, 134, 125, 129, 285, 135, 287, 288, 132, 136, 137, 289, 290, 291, 292, 143, 293, 294, 295, 296, 139, 297, 140, 298, 300, 301, 302, 304, 305, 306, 307, 308, 309, 148, 149, 310, 144, 311, 144, 312, 147, 313, 314, 146, 316, 150, 317, 318, 154, 319, 155, 320, 321, 322, 160, 324, 156, 158, 325, 153, 162, 326, 327, 328, 167, 332, 333, 166, 170, 334, 161, 172, 335, 179, 337, 338, 164, 168, 339, 173, 175, 343, 180, 345, 185, 346, 347, 181, 182, 348, 171, 178, 349, 351, 352, 188, 353, 354, 184, 190, 194, 355, 183, 195, 356, 196, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 187, 371, 372, 373, 374, 191, 201, 202, 375, 205, 206, 193, 203, 376, 198, 377, 197, 199, 378, 379, 380, 381, 382, 383, 384, 200, 387, 388, 204, 391, 392, 211, 212, 394, 397, 398, 399, 400, 401, 402, 210, 404, 405, 214, 406, 215, 407, 213, 216, 409, 209, 219, 412, 220, 413, 414, 415, 416, 417, 418, 419, 420, 218, 422, 423, 217, 424, 217, 425, 222, 427, 428, 223, 429, 430, 431, 432, 224, 433, 434, 437, 438 }, 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, single, single, double, double, double, double, double, single, single, single, single, double, 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, 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, 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 } }, stereo { tetrahedral { center 85, above 47, top 87, bottom 99, below 225, parity any, type tetrahedral }, tetrahedral { center 86, above 48, top 90, bottom 100, below 226, parity any, type tetrahedral }, tetrahedral { center 93, above 49, top 95, bottom 97, below 239, parity any, type tetrahedral }, tetrahedral { center 94, above 50, top 96, bottom 98, below 240, parity any, type tetrahedral }, tetrahedral { center 97, above 93, top 101, bottom 103, below 241, parity any, type tetrahedral }, tetrahedral { center 98, above 94, top 102, bottom 104, below 242, parity any, type tetrahedral }, tetrahedral { center 105, above 51, top 114, bottom 115, below 257, parity any, type tetrahedral }, tetrahedral { center 108, above 52, top 116, bottom 118, below 258, parity any, type tetrahedral }, tetrahedral { center 109, above 53, top 106, bottom 113, below 259, parity any, type tetrahedral }, tetrahedral { center 112, above 54, top 107, bottom 117, below 266, parity any, type tetrahedral }, tetrahedral { center 119, above 55, top 122, bottom 128, below 276, parity any, type tetrahedral }, tetrahedral { center 122, above 119, top 126, bottom 130, below 284, parity any, type tetrahedral }, tetrahedral { center 125, above 57, top 124, bottom 129, below 285, parity any, type tetrahedral }, tetrahedral { center 138, above 58, top 148, bottom 149, below 310, parity any, type tetrahedral }, tetrahedral { center 146, above 61, top 142, bottom 154, below 319, parity any, type tetrahedral }, tetrahedral { center 147, above 62, top 141, bottom 155, below 320, parity any, type tetrahedral }, tetrahedral { center 150, above 64, top 145, bottom 160, below 324, parity any, type tetrahedral }, tetrahedral { center 151, above 60, top 156, bottom 158, below 325, parity any, type tetrahedral }, tetrahedral { center 153, above 67, top 152, bottom 162, below 326, parity any, type tetrahedral }, tetrahedral { center 157, above 63, top 166, bottom 170, below 334, parity any, type tetrahedral }, tetrahedral { center 159, above 66, top 161, bottom 172, below 335, parity any, type tetrahedral }, tetrahedral { center 164, above 69, top 163, bottom 168, below 339, parity any, type tetrahedral }, tetrahedral { center 165, above 65, top 173, bottom 175, below 343, parity any, type tetrahedral }, tetrahedral { center 166, above 27, top 157, bottom 180, below 345, parity any, type tetrahedral }, tetrahedral { center 169, above 70, top 171, bottom 178, below 349, parity any, type tetrahedral }, tetrahedral { center 176, above 68, top 190, bottom 194, below 355, parity any, type tetrahedral }, tetrahedral { center 177, above 71, top 183, bottom 195, below 356, parity any, type tetrahedral }, tetrahedral { center 189, above 72, top 193, bottom 203, below 376, parity any, type tetrahedral }, tetrahedral { center 191, above 76, top 186, bottom 198, below 377, parity any, type tetrahedral }, tetrahedral { center 192, above 73, top 197, bottom 199, below 378, parity any, type tetrahedral }, tetrahedral { center 207, above 78, top 213, bottom 216, below 409, parity any, type tetrahedral }, tetrahedral { center 208, above 79, top 209, bottom 219, below 412, parity any, 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, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446 }, conformers { { x { { 12, 10, 0 }, { 25, 10, -1 }, { 88, 10, -1 }, { 28571, 10, -4 }, { 8, 10, 0 }, { 4, 10, 0 }, { 142857, 10, -4 }, { 56, 10, -1 }, { 133333, 10, -4 }, { 46667, 10, -4 }, { 55385, 10, -4 }, { 138182, 10, -4 }, { 136, 10, -1 }, { 104, 10, -1 }, { 138182, 10, -4 }, { 11429, 10, -4 }, { 14, 10, 0 }, { 12, 10, 0 }, { 85714, 10, -4 }, { 151111, 10, -4 }, { 8889, 10, -4 }, { 2, 10, 0 }, { 104, 10, -1 }, { 94546, 10, -4 }, { 8, 10, -1 }, { 9, 10, 0 }, { 30769, 10, -4 }, { 113333, 10, -4 }, { 94546, 10, -4 }, { 8, 10, -1 }, { 102857, 10, -4 }, { 5, 10, -1 }, { 104615, 10, -4 }, { 112, 10, -1 }, { 105, 10, -1 }, { 36364, 10, -4 }, { 115, 10, -1 }, { 72, 10, -1 }, { 1, 10, 0 }, { 6667, 10, -4 }, { 8889, 10, -4 }, { 5, 10, 0 }, { 62857, 10, -4 }, { 48, 10, -1 }, { 65454, 10, -4 }, { 55, 10, -1 }, { 154286, 10, -4 }, { 6, 10, 0 }, { 152727, 10, -4 }, { 72, 10, -1 }, { 151111, 10, -4 }, { 44444, 10, -4 }, { 44444, 10, -4 }, { 152727, 10, -4 }, { 152, 10, -1 }, { 95, 10, -1 }, { 146667, 10, -4 }, { 153333, 10, -4 }, { 16, 10, -1 }, { 104, 10, -1 }, { 8, 10, 0 }, { 126667, 10, -4 }, { 6667, 10, -4 }, { 7273, 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208, 214, 215 }, aid2 { 87, 90, 95, 96, 103, 104, 114, 116, 113, 117, 128, 130, 133, 134, 129, 139, 140, 148, 144, 144, 154, 141, 145, 156, 162, 170, 172, 168, 173, 27, 178, 194, 183, 205, 206, 193, 198, 197, 214, 215, 213, 219, 217, 217 } } } } } }, 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 { 748, 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 49 }, { 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 42 }, { 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 40 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FFE00700000000000000000000000000162C000003060 00000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020 000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxo-ethyl)- 19-benzyl-79-(2-guanidinoethyl)-40-(1-hydroxyethyl)-10,37,55-tris(hydroxymethy l)-76-[(4-hydroxyphenyl)methyl]-43,46-diisobutyl-16,70,88-triisopropyl-2,5,8,1 1,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,9 2,98-hentriacontaoxo-22,34,91-trisec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,1 2,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,9 3,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan -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 "2021.05.07" }, value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-2 2,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxyethyl)-10,37, 55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-methylpropyl)- 2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83, 86,89,92,98-hentriacontaoxo-19-(phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,2a, 5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63 ,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,7 3.024,28.093,97]hendecahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-1 9-benzyl-22,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxyeth yl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-meth ylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74 ,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1a,2 a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,3 0,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacon tazahexacyclo[50.47.4.413,58.431,73.024,28.0< SUP>93,97]hendecahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-1 9-benzyl-22,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxyeth yl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-meth ylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74 ,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a ,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,7 2,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28 .093,97]hendecahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[61,67-bis(4-azanylbutyl)-64,82-bis(2-azanyl-2-oxidanyli dene-ethyl)-22,34,91-tri(butan-2-yl)-79-(2-carbamimidamidoethyl)-40-(1-hydroxy ethyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-m ethylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71 ,74,77,80,83,86,89,92,98-hentriacontakis(oxidanylidene)-19-(phenylmethyl)-16,7 0,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,3 6,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahe xacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-keto-ethyl) -19-benzyl-79-(2-guanidinoethyl)-76-(4-hydroxybenzyl)-40-(1-hydroxyethyl)-43,4 6-diisobutyl-16,70,88-triisopropyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,5 0,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaketo-10,37,55-trime thylol-22,34,91-trisec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24, 30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriaco ntazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propioni c 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/C140H222N38O40S6/c1-18-71(14)108-136(215)164-90(5 9-181)125(204)176-111(74(17)182)137(216)160-83(49-67(6)7)119(198)156-82(48-66( 4)5)112(191)148-55-102(187)152-92-61-220-219-60-91-114(193)150-54-101(186)151- 80(40-41-104(189)190)116(195)162-88(57-179)123(202)166-95-64-223-221-62-93(165 -124(203)89(58-180)163-126(92)205)127(206)154-78(32-24-26-43-141)115(194)159-8 7(53-100(144)185)121(200)153-79(33-25-27-44-142)118(197)171-107(70(12)13)134(2 13)169-94(63-222-224-65-96(130(209)173-108)168-132(211)98-35-29-46-177(98)138( 217)109(72(15)19-2)174-122(201)85(50-75-30-22-21-23-31-75)161-133(212)106(69(1 0)11)172-129(95)208)128(207)157-84(51-76-36-38-77(183)39-37-76)120(199)155-81( 42-45-147-140(145)146)117(196)158-86(52-99(143)184)113(192)149-56-103(188)170- 105(68(8)9)135(214)175-110(73(16)20-3)139(218)178-47-28-34-97(178)131(210)167- 91/h21-23,30-31,36-39,66-74,78-98,105-111,179-183H,18-20,24-29,32-35,40-65,141 -142H2,1-17H3,(H2,143,184)(H2,144,185)(H,148,191)(H,149,192)(H,150,193)(H,151, 186)(H,152,187)(H,153,200)(H,154,206)(H,155,199)(H,156,198)(H,157,207)(H,158,1 96)(H,159,194)(H,160,216)(H,161,212)(H,162,195)(H,163,205)(H,164,215)(H,165,20 3)(H,166,202)(H,167,210)(H,168,211)(H,169,213)(H,170,188)(H,171,197)(H,172,208 )(H,173,209)(H,174,201)(H,175,214)(H,176,204)(H,189,190)(H4,145,146,147)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ORAJHTBQOMFOJP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3268.4863359" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C140H222N38O40S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3269.9" }, { 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)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(CSSCC(C(=O)N1)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)N7CCCC7C(=O)N3)C(C)C C)C(C)C)CC(=O)N)CCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC 2=O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)CO" }, { urn { label "SMILES", name "Isomeric", 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)NC(C(=O)NC(C(=O)NCC(=O)NC2CSS CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N C(CSSCC(C(=O)N1)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)N7CCCC7C(=O)N3)C(C)C C)C(C)C)CC(=O)N)CCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC 2=O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(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 "2021.05.07" }, value fval { 137, 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 "3267.4829811" } }, count { heavy-atom 224, atom-chiral 32, atom-chiral-def 0, atom-chiral-undef 32, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }