56841074 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 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 40 41 41 42 43 44 44 45 46 47 48 49 50 51 52 53 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 67 67 67 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 78 78 79 79 79 80 80 80 81 81 82 83 83 84 84 85 85 85 86 86 86 86 87 87 88 88 88 89 89 90 90 91 91 91 92 93 93 94 94 95 95 95 96 96 97 98 98 98 99 101 101 102 102 102 103 103 104 105 105 107 107 107 108 109 109 109 110 111 111 111 113 113 113 114 114 114 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155 173 153 316 156 317 159 319 162 320 160 161 165 322 168 182 171 173 177 343 178 185 192 362 193 197 201 208 218 399 400 401 402 87 94 98 89 97 104 110 124 253 117 121 123 140 303 304 167 178 323 169 179 325 171 176 327 175 179 173 331 332 183 188 185 187 344 188 189 191 196 353 189 354 355 193 199 361 197 368 369 198 370 371 201 372 373 202 203 205 207 208 209 376 81 214 215 82 395 216 216 219 217 219 218 397 398 87 89 91 93 88 220 92 95 96 90 221 92 100 94 222 223 224 97 101 225 226 102 227 228 99 229 103 99 230 231 232 105 233 235 236 237 106 238 239 106 107 109 110 112 113 111 240 241 115 116 117 242 243 244 245 246 247 248 120 122 118 249 250 251 252 121 125 254 255 256 123 257 258 259 260 124 126 261 262 127 129 263 264 130 265 131 267 268 269 270 271 272 273 131 274 275 134 135 145 134 136 276 277 278 137 279 280 137 144 146 139 281 140 282 283 141 284 142 285 158 286 147 149 287 151 159 152 148 288 154 289 290 153 291 152 160 161 155 292 162 293 156 294 157 295 165 297 298 299 300 301 302 163 166 305 306 166 168 167 169 308 309 310 170 171 315 172 175 174 318 174 321 324 326 177 181 328 180 329 183 330 184 185 333 334 335 336 337 338 339 186 340 341 342 189 190 192 193 345 191 346 347 348 194 349 195 350 197 351 352 356 357 358 198 359 360 201 363 200 364 365 202 366 367 204 205 374 207 208 375 210 377 378 211 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 217 218 396 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 86 87 89 91 93 1 1 87 58 88 86 220 2 1 88 87 92 95 96 1 1 89 59 90 86 221 2 1 90 8 89 92 100 1 1 92 7 90 88 224 2 1 107 105 109 110 112 1 1 111 109 117 116 242 2 1 118 16 116 121 125 1 1 132 19 135 134 145 2 1 133 17 134 136 276 1 1 138 17 139 18 281 2 1 140 62 139 141 284 1 1 141 24 140 142 285 3 1 142 18 158 141 286 2 1 143 20 147 149 287 1 1 147 27 148 143 288 2 1 148 28 147 154 289 1 1 149 21 23 143 290 1 1 150 20 153 22 291 2 1 153 31 155 150 292 2 1 154 21 162 148 293 2 1 155 30 153 156 294 1 1 156 32 155 157 295 1 1 157 22 156 165 297 1 1 164 23 169 167 308 2 1 167 63 171 164 315 2 1 176 65 177 181 328 1 1 177 41 180 176 329 2 1 180 177 185 184 333 2 1 187 69 193 192 345 2 1 191 71 194 188 349 2 1 192 44 187 195 350 1 1 198 75 196 201 363 1 1 82 -1 81 216 217 83 2 1 1 5 255 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 0.903 31.3861 29.266 27.3543 9.4624 1.403 10.2004 11.4678 12.211 12.0031 12.5476 11.5703 11.4875 9.9189 8.634 12.5831 22.6165 20.8846 21.2022 20.1935 18.4614 19.3274 20.1935 19.1758 24.3649 24.3649 18.4614 16.7294 20.1955 21.9255 21.9255 20.1935 19.2022 16.7294 26.1133 26.1133 17.5954 27.9505 21.8211 21.0595 25.4183 20.5768 26.7451 29.0567 27.1284 19.3324 19.0317 27.5857 10.2239 10.3284 8.5963 2.269 0.5369 8.9624 9.9624 0.903 1.903 7.7739 10.8534 8.0583 10.2765 20.9193 21.8623 18.8951 23.1479 19.2866 22.7915 20.9188 26.4443 22.2456 20.96 23.8732 28.756 18.0056 21.6441 20.3585 29.8656 30.8213 28.652 7.6357 8.5867 9.3299 10.59 11.899 11.956 9.3137 8.6882 8.977 10.2279 10.5168 8.9286 9.8913 9.6502 7.4851 9.2861 8.3516 10.5645 7.1485 7.4373 11.2599 9.3614 8.6169 11.19 11.8044 9.9869 10.9011 9.6778 10.5094 10.6289 8.7507 11.1588 9.3032 9.8402 12.9541 8.2812 12.0341 11.0196 12.0532 12.5484 8.4891 11.1981 7.3027 9.2771 7.1652 13.0526 6.4961 6.2115 11.0577 13.5825 5.5334 5.3902 21.6989 22.6049 21.6989 22.6049 23.4989 23.4989 21.7563 21.7679 20.9077 20.0359 20.0244 19.3274 24.3649 20.6989 24.3649 18.4614 17.5954 19.3274 20.1935 25.2309 25.2309 21.0595 17.5954 21.0595 20.1935 19.3274 19.1526 20.2022 26.1249 26.1249 16.7294 27.0309 20.5355 18.4614 27.0309 21.5203 27.9621 19.8927 27.9621 22.1631 28.9059 21.9255 28.9059 20.1346 23.7907 24.7755 21.2195 18.5205 25.1175 23.4487 28.8107 21.5616 24.4747 26.1023 22.5464 27.4291 21.2608 22.8884 23.1891 20.618 28.0719 27.7712 19.6332 27.7299 20.3172 18.9904 20.6592 29.098 30.0828 20.0165 30.4248 30.4813 31.421 30.2057 29.3009 30.2621 28.5128 27.864 28.0032 27.2152 26.5663 28.2815 6.8925 7.4278 10.2809 11.09 11.09 11.59 8.4255 11.0594 9.5048 8.6874 10.4978 7.2519 6.9026 9.6678 9.8335 8.5432 6.7668 6.601 7.0224 8.755 11.8827 8.1562 8.2021 9.0777 11.7964 11.9333 10.6433 11.2268 11.9902 9.3795 9.4254 10.301 12.5393 13.4149 13.369 12.2478 12.6455 11.6326 11.2849 7.7473 12.4195 13.1549 12.6773 8.2636 7.8712 11.6252 10.8351 9.4756 8.7713 12.9237 13.6275 6.5889 12.2921 6.1329 11.144 11.6717 10.9714 14.1083 13.9111 13.0567 5.046 4.8164 23.146 21.4898 21.088 22.2113 23.0095 22.2968 22.3772 21.9867 20.3744 19.4955 20.0172 19.3274 17.9245 17.0585 19.3274 20.7304 21.5964 17.5954 21.0595 20.7304 21.5143 18.7905 18.8489 18.6121 19.4564 20.0969 20.7856 21.4597 20.3859 16.1188 16.5173 18.6353 19.9249 18.0629 18.8599 24.9018 23.828 17.9245 16.1924 22.1309 21.9255 19.6565 27.9549 18.8943 16.1924 29.4416 17.0585 22.4729 29.4416 18.5666 20.7095 23.3599 24.0027 25.3861 17.9189 22.7915 23.3285 25.3296 22.8661 23.2366 24.0313 29.1269 29.344 28.4945 24.9497 24.0762 23.9998 26.0289 26.0458 27.2171 22.7142 23.5877 23.6641 21.2286 28.4705 19.0963 19.8452 21.5706 24.0852 24.2717 27.1473 27.5179 28.3125 19.7803 19.9187 29.1545 29.4553 20.8713 29.098 28.4874 30.0828 30.6934 17.6071 17.7935 21.8561 22.0426 19.96 20.9691 31.935 30.4742 29.2269 27.2744 27.5729 28.5928 28.2943 26.6255 26.9241 26.948 26.0778 26.1846 28.5138 28.8564 28.0493 6.4777 6.4318 7.3074 8.0342 7.2989 6.8213 8.7156 11.9544 11.956 12.4929 10.8653 8.0594 2.8059 0 1.903 13.8646 12.7172 15.3619 21.1791 5.3492 17.2438 10.3807 12.3354 11.6663 10.6882 13.2499 16.8257 9.2217 15.5127 15.5577 20.7729 28.6384 28.6584 25.215 5.12 7.12 3.62 7.12 30.6783 28.6038 24.6038 4.12 5.12 26.9432 2.12 4.12 1.12 25.2073 8.12 28.6384 24.5692 2.62 28.6815 6.5276 0.62 6.2825 10.7051 7.3958 8.6828 10.981 14.8826 16.5884 16.6024 26.8712 5.8492 4.8492 17.7438 16.7438 6.2153 4.4832 18.1098 16.3777 12.6094 13.61 16.8893 20.0444 31.6582 9.173 8.756 7.6409 10.326 0.62 11.6448 9.1016 12.7582 14.2902 12.1658 10.3886 13.7693 16.1696 17.7017 13.2706 15.8079 17.9673 24.7323 24.4233 25.0924 23.8324 24.7834 26.8712 13.1097 12.4151 11.5261 12.9153 12.0264 14.1453 11.3318 14.6933 13.4984 10.575 10.8315 14.4989 11.9148 11.0258 11.3572 15.5822 9.8319 15.1936 13.919 16.2769 16.0825 17.2279 9.4296 17.5369 17.6025 18.385 16.3008 8.6865 10.9971 18.4855 18.9063 19.3753 19.9248 16.6178 19.4636 20.4786 18.3103 20.0793 17.3258 19.8899 18.9596 16.9223 15.6728 20.738 18.5783 17.5528 26.083 27.6385 27.1246 25.5692 27.1038 26.1038 29.1484 30.1483 30.6583 30.1683 29.1684 5.62 27.6038 26.0791 25.6038 5.12 5.62 6.62 4.12 27.1038 26.1038 3.62 6.62 2.62 2.12 2.62 28.6785 25.2112 27.6385 25.5692 7.12 27.1246 8.0597 2.12 26.083 8.2333 27.6815 8.8257 25.5261 7.4673 27.1463 1.12 26.0613 9.796 6.8749 7.0486 9.9391 9.6832 7.9882 5.9352 29.1915 10.8788 8.7543 8.1619 11.0524 9.2752 12.5845 11.9921 10.2864 13.3506 8.5092 10.2149 13.1769 7.5695 15.0563 13.9429 15.996 11.3283 11.5019 16.762 12.4416 14.0587 13.7166 15.0199 16.3613 16.637 16.977 18.5829 19.5732 20.1888 21.7948 21.5537 24.0632 25.7105 24.7834 25.3712 26.3712 23.8324 13.2235 12.7386 14.374 14.7165 11.2028 14.0728 13.2858 10.0865 10.8661 10.2418 12.4033 11.6237 10.565 15.7111 12.7961 10.2467 9.3711 9.417 15.0647 14.5254 16.9171 17.373 18.2083 9.1014 8.2257 8.2716 10.5364 10.5823 11.4579 18.3242 19.009 19.2818 19.9356 16.3529 16.0113 16.4889 17.2242 20.0412 19.4132 20.928 20.9812 20.6667 20.4379 19.2835 19.6577 19.5726 21.3203 16.3073 15.0588 15.7591 16.2868 20.4094 21.2638 21.0665 18.9615 17.3178 27.9412 27.7083 27.0185 25.0901 25.0994 29.4522 30.0336 30.7284 30.9745 29.8646 28.5485 5 4.81 5.93 7.24 4.43 3.31 7.24 2 1.81 24.6793 2.93 29.2189 28.3747 28.138 24.6002 25.0014 31.962 31.9744 7.2277 6.5374 30.3746 7.952 1.645 1.645 28.9138 24.2938 3.81 5.43 8.341 4.74 0.81 24.9061 24.6692 8.43 27.4584 2.31 9.2807 25.7492 8.2302 10.0283 8.2236 7.4575 7.1562 9.8332 0 0.93 8.5708 6.1473 5.3526 5.7232 28.6581 29.5077 29.7248 9.1528 9.2292 8.3558 6.3902 9.5765 8.6926 9.8878 9.8114 10.6849 13.4582 8.0342 12.8669 12.5943 14.3979 12.7484 11.6908 7.7816 6.9869 7.3574 15.3663 14.5813 9.9136 8.2079 16.5786 11.9483 11.4359 10.8819 11.3942 14.2442 13.1867 16.7522 15.6947 18.1767 17.8094 14.0633 17.2196 18.1995 18.7745 18.0355 19.3816 20.1206 20.3804 19.6414 22.2833 22.1765 21.3062 20.9789 21.786 22.1286 24.5239 23.6483 23.6024 25.8394 26.3169 25.5816 23.8169 23.3308 27.4912 26.5612 5.5392 5.1592 17.4338 17.0538 13.8646 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 6 8 5 8 8 8 8 8 8 6 6 8 8 8 6 5 3 5 5 8 8 5 6 5 5 8 5 6 6 6 5 8 8 5 8 5 8 8 8 8 5 6 6 8 8 5 6 6 5 8 8 2 2 3 3 60 60 64 64 66 66 68 68 70 70 77 77 78 78 86 87 88 89 90 92 93 93 97 101 103 105 107 110 111 115 118 122 122 124 126 127 130 132 133 136 136 137 138 140 141 142 143 144 146 147 148 149 150 151 153 154 155 156 157 163 163 164 166 167 168 169 170 172 176 177 180 183 186 187 191 192 198 203 206 202 204 205 206 110 124 169 179 175 179 183 188 188 189 202 203 205 207 91 220 95 221 8 7 97 101 103 105 106 106 112 115 242 122 16 124 126 127 130 131 131 19 17 137 144 146 17 62 24 158 20 151 152 27 28 23 20 152 31 162 30 32 165 166 168 23 170 63 172 175 174 174 65 41 184 186 189 69 71 44 75 204 207 1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00740000000000000000000000000162C58B163C78D1A34000000058C1FE00001E04180800000F7CF5DF07BFFFF7CB9688AC03B7F7FC3682F8ADF73AB849F9BDFE7CD99F7FFEE6FDFBBF75E86FF61BFFF9E7FFFDFFDFE9000302001A0000D28006140834A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-5-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;3-[[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2S,3S,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-5-thiazolyl]-oxomethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide;sulfuric acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2<I>R</I>,3<I>R</I>)-2-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>)-4-[[(2<I>R</I>,3<I>R</I>)-2-[[6-amino-2-[(1<I>S</I>)-3-amino-1-[[(2<I>S</I>)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-3-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5-carbonyl]amino]propyl-dimethylsulfanium;(7<I>S</I>,9<I>S</I>)-7-[(2<I>R</I>,4<I>S</I>,6<I>S</I>)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione;(5<I>Z</I>)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1<I>R</I>,9<I>R</I>,10<I>S</I>,11<I>R</I>,12<I>R</I>,19<I>R</I>)-11-acetyloxy-12-ethyl-4-[(13<I>S</I>,15<I>R</I>,17<I>S</I>)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>16,19</SUP>]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5-carbonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azanyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-5-yl]carbonylamino]propyl-dimethyl-sulfanium;(7S,9S)-7-[(2R,4S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-methoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-methanoyl-5-methoxy-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetoxy-4-[(13S,15R,17S)-13-carbomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;3-[[2-[2-[2-[[(2R,3R)-2-[[(2S,3S,4R)-4-[[(2R,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3S,4R,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-5-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;sulfuric acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C55H83N17O21S3.C46H56N4O10.C27H29NO11.C6H10N6O.ClH.2H2O4S/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-66-26)91-54-43(39(80)37(78)28(16-73)90-54)92-53-40(81)42(93-55(60)88)38(79)29(17-74)89-53)51(87)67-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-68-27(18-94-32)52-65-15-30(95-52)48(84)62-9-7-11-96(5)6;1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-12(2)11-10-6-4(5(7)13)8-3-9-6;;2*1-5(2,3)4/h14-15,18-19,21-25,28-29,34-43,53-54,64,73-75,77-81H,7-13,16-17,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,66,67,69,70,71,72,76,82,83,84,85,86,87,88);9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3,11H,1-2H3,(H2,7,13);1H;2*(H2,1,2,3,4)/p+1/b;;;10-6-;;;/t21-,22+,23+,24-,25-,28-,29+,34+,35+,36-,37+,38+,39-,40-,41-,42+,43-,53-,54-;28-,37-,38+,39+,42-,43+,44+,45-,46-;10-,13-,15-,17-,22?,27-;;;;/m000..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XQMPIRDXIVMATP-QJRDVZBESA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3197.0990870 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C134H184ClN28O51S5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3198.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC=C(S6)C(=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N.OS(=O)(=O)O.OS(=O)(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.C[C@H]1C([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC=C(S6)C(=O)NCCC[S+](C)C)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.OS(=O)(=O)O.OS(=O)(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1320 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3196.0957321 219 34 33 1 1 1 0 0 7 -1