70689984 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 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 2 2 3 4 5 6 7 7 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 22 23 24 25 26 27 28 28 29 30 31 32 33 33 34 34 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 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 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 78 78 78 79 79 80 80 80 81 81 81 82 82 82 83 83 85 86 86 87 87 87 88 88 88 89 89 89 91 92 92 93 93 94 94 95 95 96 96 96 97 97 97 98 98 99 99 100 103 103 104 104 104 105 105 105 106 106 106 107 107 107 109 109 109 110 110 110 111 111 112 112 112 113 113 113 115 115 115 116 116 116 116 117 117 118 118 118 119 119 119 120 120 120 121 121 121 122 122 123 123 123 124 124 124 126 126 126 130 130 130 131 131 131 132 132 132 133 133 133 134 134 134 135 135 135 136 136 136 137 139 139 140 140 140 141 141 142 142 142 144 144 144 145 145 146 146 146 147 147 150 150 150 152 152 153 153 154 154 154 155 155 155 156 156 157 157 158 158 158 159 159 160 161 161 162 163 163 163 164 164 164 165 165 165 166 166 167 167 167 168 168 169 169 169 173 173 173 175 175 175 176 176 176 178 178 179 179 180 180 180 182 182 182 183 183 184 184 186 186 186 188 188 189 189 190 190 190 191 191 191 192 193 193 193 194 194 194 197 197 198 198 198 199 199 200 200 201 201 201 203 204 207 207 208 208 209 209 210 210 211 166 372 168 373 84 85 90 91 101 251 100 102 108 114 125 127 129 137 138 145 343 147 346 148 149 151 160 170 171 172 174 177 185 402 185 187 195 202 205 415 207 416 205 206 80 83 85 84 87 221 86 91 226 90 97 230 93 100 236 102 104 243 103 249 250 108 112 261 111 128 268 114 118 270 117 127 279 125 130 285 121 137 289 122 143 304 129 140 305 128 308 309 138 142 311 128 312 139 148 313 144 160 327 149 163 331 151 158 332 143 335 336 143 342 161 172 349 164 170 357 159 181 358 165 177 361 167 174 364 171 182 367 179 196 378 181 379 380 181 386 191 195 393 186 202 394 187 201 395 198 206 403 203 204 404 196 408 409 200 212 411 196 412 212 417 418 212 419 81 84 213 82 214 215 83 216 217 218 219 86 88 220 89 90 222 223 224 225 92 227 228 93 94 95 96 229 98 231 99 232 233 234 235 102 237 238 101 239 101 240 103 105 241 106 108 242 107 244 245 109 110 246 111 247 248 252 253 254 255 256 257 258 259 113 114 260 115 262 263 122 264 265 117 120 126 266 125 267 119 129 269 123 271 272 131 273 274 124 127 275 276 277 132 133 278 134 135 280 281 282 283 136 138 284 286 287 288 296 297 298 299 300 301 290 291 292 293 294 295 141 302 303 139 146 306 147 149 307 152 153 145 151 310 148 150 314 155 315 316 317 318 319 320 154 321 322 156 323 157 324 159 325 326 328 329 330 162 333 162 334 166 171 337 338 339 161 168 340 341 170 344 345 169 174 347 172 173 348 350 351 175 177 352 353 354 176 355 356 178 359 360 180 362 363 179 365 366 183 184 368 369 185 370 371 187 374 375 188 376 189 377 190 195 381 192 382 192 383 194 384 385 193 205 387 390 197 388 389 200 391 392 199 204 202 207 396 203 208 397 398 206 399 400 209 401 405 406 210 407 211 410 211 413 414 1 1 1 1 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 1 1 1 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 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 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 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 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 2 1 1 1 1 1 2 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 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 2 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 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 80 37 81 84 213 1 1 86 39 88 85 220 2 1 87 38 89 90 222 1 1 93 41 96 91 229 2 1 103 43 105 100 241 2 1 104 42 106 108 242 1 1 112 44 113 114 260 1 1 116 117 126 120 266 2 1 117 47 116 125 267 1 1 118 46 119 129 269 1 1 121 49 124 127 275 1 1 130 48 136 138 284 1 1 139 55 146 137 306 2 1 140 51 147 149 307 1 1 142 53 145 151 310 1 1 144 56 150 148 314 2 1 145 17 142 155 315 1 1 158 58 166 171 337 1 1 161 61 168 160 340 2 1 164 62 169 174 347 1 1 165 64 173 172 348 2 1 167 65 175 177 352 1 1 186 71 190 195 381 1 1 191 70 193 205 387 1 1 198 73 207 202 396 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 17.9292 8.2645 18.3267 16.2163 19.1927 12.62 14.8626 11.6689 21.9247 20.6613 17.9292 19.1927 16.4606 15.1972 13.7286 21.9247 22.3933 12.4651 10.9965 12.4651 20.6613 8.2645 9.7331 17.9292 5.5324 7.001 4.269 2.5369 3.403 15.1972 7.001 9.7331 3.403 9.7331 4.269 12.4651 15.6811 17.4606 13.779 20.1927 11.1337 22.3933 9.7668 19.6613 7.1216 16.9292 17.4606 20.1927 14.7286 20.5273 14.1972 5.9626 22.3933 7.6568 11.9965 9.2645 11.4651 19.6613 22.2594 21.3933 6.5324 8.7331 11.8626 3.8004 6.001 16.9292 6.135 12.7286 10.9965 6.001 8.7331 14.1972 11.4651 2.6941 5.269 6.135 7.001 4.403 5.269 16.5946 16.4901 15.5119 15.0119 17.4606 15.4732 14.5221 18.3267 14.3142 18.3267 19.1927 12.8279 17.4606 12.0848 17.4606 16.5946 12.2927 21.0587 16.5946 15.7286 10.9258 15.7286 21.9247 9.9747 21.5273 9.2316 21.5273 8.2805 20.6613 22.3933 20.6613 8.0726 18.7953 18.7953 17.9292 19.6613 18.3267 18.3267 16.0632 16.0632 19.1927 15.5946 19.6613 15.1972 15.5946 19.1927 17.4606 16.4606 6.9137 15.1972 21.0587 19.1927 15.1972 14.3312 16.4606 14.7286 21.0587 13.7286 21.9247 12.8626 13.3312 21.9247 21.5273 21.3933 10.1305 21.5273 12.8626 13.3312 10.9965 12.4651 10.1305 20.6613 21.9247 22.7908 10.9965 20.6613 22.7908 23.6568 18.7953 10.9965 8.2645 7.3985 23.6568 10.5991 7.8671 4.6664 18.7953 5.135 7.3985 7.8671 9.7331 17.9292 5.5324 4.6664 7.001 5.135 7.001 4.269 3.8004 7.001 4.269 11.8626 16.0632 2.9344 3.8004 3.403 7.8671 15.1972 2.0683 2.9344 7.8671 5.135 2.0683 5.135 7.001 7.001 6.135 4.269 10.5991 4.1659 7.001 13.3312 9.7331 3.1874 3.3612 4.269 12.4651 10.5991 4.8338 2.8768 4.5231 3.5446 5.269 16.5622 17.1101 16.5549 15.7035 14.9455 14.5104 14.5971 14.651 17.9976 17.7897 13.7077 14.1853 14.9206 13.9079 18.5387 18.9373 11.9559 20.7296 17.9976 16.5946 12.8991 12.4216 11.6862 10.673 21.4573 20.6602 16.5946 15.1917 10.4355 22.0642 22.9303 9.7202 8.9405 21.5273 8.1942 7.6609 9.1772 10.2276 14.8626 22.7033 22.9303 22.0833 20.9713 20.1244 20.3513 8.1589 8.6922 18.7953 20.1982 18.1847 18.5832 20.2719 19.8733 18.3267 17.7897 6.6608 16.6001 17.4662 16.6738 16.2753 19.8033 19.4048 15.0577 19.0507 19.4492 14.6603 17.9976 15.5946 17.1506 16.9237 17.7706 20.5218 20.7296 18.5727 19.1927 19.8127 15.2655 16.7706 16.9976 16.1506 15.0386 14.1917 14.4186 15.8172 15.1972 14.5772 14.0212 13.7942 14.6412 20.8467 20.4481 20.5273 14.7341 12.8626 13.8681 5.8337 5.5018 22.0642 22.9303 7.5279 12.5335 9.5936 21.5273 12.2426 12.8626 13.4826 13.5432 13.9417 9.9185 9.5199 21.3878 22.7908 11.2086 11.6071 9.8014 20.9713 20.1244 20.3513 12.0021 20.1982 22.7908 24.1937 22.7963 22.2594 19.3322 10.7845 10.386 7.3985 24.1937 21.9303 22.3933 10.9976 10.2006 12.4651 8.404 4.1295 7.0694 19.0073 19.4058 5.672 6.7879 7.1864 8.0791 8.4776 9.27 12.3995 5.277 4.8785 4.3373 5.7456 5.3471 6.538 6.789 6.3905 17.4662 7.2131 7.6116 4.6675 3.8705 17.9292 8.2645 16.4617 15.6647 2.9344 4.3373 5.5981 13.2655 12.7286 8.404 1.5314 2.9344 8.0791 8.4776 10.4596 5.672 5.7456 5.3471 1.5314 6.789 6.3905 6.538 9.27 14.7341 11.136 7.2131 7.6116 12.9326 13.7297 3.2333 2 12.0021 2.0777 11.2097 10.8112 5.4404 5.269 4.732 2.2701 6.135 7.001 4.9372 3.352 2.866 9.7331 3.866 4.403 5.8059 8.3651 1.3651 -9.1349 -11.1889 -9.6349 -11.4468 -14.1349 -11.7558 -12.1349 -5.1349 -2.6349 4.3651 1.8651 -5.1349 4.3651 1.8651 11.8651 -5.6349 1.8651 -2.6349 8.8651 4.3651 -5.1349 11.3651 1.8651 -2.6349 -5.1349 -2.1349 -3.6349 8.8651 11.3651 8.8651 10.3651 11.8651 8.8651 11.3651 -9.5416 -10.6349 -10.1597 -11.1349 -10.1086 -4.1349 -12.3739 -3.6349 -12.3228 -4.1349 3.3651 2.8651 2.8651 -7.1349 -3.6349 -13.6099 9.8651 -13.9701 3.3651 2.8651 -4.1349 10.3651 -7.1349 -5.6349 3.3651 -3.6349 6.3651 2.8651 -4.1349 9.8651 -7.1349 7.8651 7.8651 9.8651 10.3651 10.3651 9.8651 12.197 -8.6349 6.8651 -8.6349 6.8651 8.3651 -9.1349 -8.1404 -7.9324 -8.7985 -9.6349 -10.5198 -10.8288 -11.1349 -11.8069 -12.1349 -10.6349 -10.4687 -12.6349 -9.7995 -13.6349 -12.1349 -8.8214 -10.6349 -14.1349 -12.6349 -11.0867 -13.6349 -11.1349 -11.3957 -3.6349 -10.7266 -2.6349 -11.0356 -4.1349 -2.1349 -2.1349 -12.0138 -4.1349 -5.1349 -3.6349 -5.6349 1.8651 2.8651 -3.6349 -2.6349 1.3651 3.3651 -6.6349 -2.1349 4.3651 3.3651 1.3651 2.8651 -13.3009 -4.1349 3.3651 0.3651 -1.1349 -2.6349 4.8651 4.8651 4.3651 3.3651 2.8651 2.8651 -4.1349 4.8651 10.3651 -6.6349 3.3651 11.3651 1.8651 -5.1349 2.8651 -3.6349 4.3651 9.8651 5.8651 4.3651 4.8651 11.8651 6.3651 4.8651 9.8651 5.8651 3.3651 2.8651 5.8651 -3.6349 -4.1349 3.3651 8.8651 -3.6349 1.8651 -5.1349 -4.1349 10.3651 2.8651 4.3651 -3.6349 -2.6349 -5.6349 -4.1349 4.8651 -6.6349 -2.1349 7.3651 10.3651 4.3651 5.8651 -2.6349 9.8651 9.8651 4.8651 6.3651 8.8651 10.3651 5.8651 11.3651 8.3651 10.3651 -8.1349 11.8651 10.3651 12.8538 7.3651 9.8651 9.8651 13.0601 11.46 9.8651 10.3651 11.3651 13.5981 14.0106 14.5487 14.7549 7.3651 -9.754 -8.1404 -7.5238 -7.3428 -7.6803 -8.434 -9.2592 -10.2223 -10.9449 -11.4449 -11.678 -12.4134 -11.9358 -9.5532 -12.7175 -12.0272 -10.406 -11.4449 -13.9449 -11.5149 -8.9503 -8.2149 -8.6925 -9.6937 -10.1599 -10.1599 -14.7549 -12.3249 -11.8106 -3.3249 -4.4449 -10.3449 -10.1792 -2.0149 -10.4216 -11.014 -12.5655 -12.7887 -14.7549 -2.6718 -1.8249 -1.598 -1.598 -1.8249 -2.6718 -12.6277 -12.0354 -3.5149 -3.3249 -5.0272 -5.7175 -5.7425 -5.0523 1.2451 2.5551 -11.9079 -3.3249 -4.4449 -2.7425 -2.0523 1.2575 1.9477 3.6751 -6.5272 -7.2175 -1.8249 3.6751 4.9851 1.902 1.0551 0.8282 3.6751 2.5551 0.3651 -0.2549 0.3651 2.5551 4.3282 5.1751 5.4021 5.402 5.1751 4.3282 -1.1349 -0.5149 -1.1349 -2.098 -2.9449 -3.1718 4.9477 4.2575 -7.7549 -3.3249 3.4851 -4.4449 -14.2164 -13.1951 10.6751 9.5551 -14.5765 3.6751 3.6751 11.9851 1.8651 1.2451 1.8651 -5.7175 -5.0272 4.9477 4.2575 6.1751 3.7451 4.2825 4.9728 2.5551 12.4021 12.1751 11.3282 -4.4449 10.6751 6.9851 4.5551 -6.8249 -7.7549 9.5551 6.4477 5.7575 3.4851 6.1751 -5.3249 12.4851 -3.1599 -3.1599 -6.2549 -4.4449 3.6751 3.6751 8.2825 8.9728 -3.3249 1.9728 1.2825 -5.7175 -5.0272 -3.3249 6.0551 4.2575 4.9477 2.5551 -2.7425 -2.0523 -4.4449 -5.0523 -5.7425 9.5551 -7.2175 -6.5272 -1.6599 -1.6599 7.7451 0.7451 10.8401 10.8401 3.7451 6.1751 -6.8249 7.5551 8.4851 9.5551 4.5551 6.9851 8.2825 8.9728 7.5551 10.6751 11.2575 11.9477 6.1751 8.9477 8.2575 9.5551 10.6751 10.6751 10.6751 6.7825 7.4728 9.3902 9.3902 10.8533 -2.4449 9.5551 12.1301 11.2575 11.9477 13.4703 -9.2549 -8.3249 14.1384 6.2451 -9.2549 15.0101 15.3442 10.0551 12.4851 7.1751 6.2451 8.6751 8 8 5 6 6 8 8 5 8 8 8 8 5 6 5 6 6 6 5 5 6 5 8 8 6 5 5 8 8 8 8 5 6 5 5 6 8 8 8 8 5 8 8 6 8 8 6 8 8 8 8 8 8 74 74 80 86 87 92 92 93 94 95 98 99 103 104 112 116 117 118 121 130 139 140 141 141 142 144 145 152 153 156 157 158 161 164 165 167 178 178 183 184 186 188 189 191 197 197 198 199 199 203 208 209 210 203 204 84 39 38 94 95 41 98 99 101 101 43 42 44 126 47 46 49 48 55 51 152 153 53 56 17 156 157 162 162 58 61 62 64 65 183 184 188 189 71 192 192 70 199 204 73 203 208 209 210 211 211 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00600000000000000000000000000162C000003060C180000000005801F400001E04100800000D3CE5DE06BFCEF3C99204A80335F77C00828020B1222009D9A1BE6C988A76F6C299B394700866F613D8D807BCDFF28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2<I>S</I>)-1-[[(2<I>R</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>R</I>)-1-[[2-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[(1<I>S</I>)-1-carboxy-2-(1<I>H</I>-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-[[(1R)-2-[[2-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C133H207N43O34S2/c1-13-69(8)104(125(206)167-90(54-75-30-18-15-19-31-75)119(200)175-105(73(12)179)126(207)171-94(64-211)111(192)152-58-97(181)151-59-98(182)159-93(63-178)120(201)160-84(37-25-49-148-132(141)142)115(196)168-91(128(209)210)56-77-57-150-81-34-21-20-32-79(77)81)174-124(205)103(68(6)7)173-107(188)71(10)156-112(193)83(36-24-48-147-131(139)140)161-121(202)95(65-212)170-118(199)89(53-74-28-16-14-17-29-74)165-116(197)86(44-45-101(185)186)162-113(194)82(35-23-47-146-130(137)138)158-99(183)60-154-110(191)92(62-177)169-117(198)87(52-66(2)3)164-114(195)85(38-26-50-149-133(143)144)163-123(204)102(67(4)5)172-100(184)61-153-109(190)88(55-76-40-42-78(180)43-41-76)166-122(203)96-39-27-51-176(96)127(208)72(11)157-106(187)70(9)155-108(189)80(134)33-22-46-145-129(135)136/h14-21,28-32,34,40-43,57,66-73,80,82-96,102-105,150,177-180,211-212H,13,22-27,33,35-39,44-56,58-65,134H2,1-12H3,(H,151,181)(H,152,192)(H,153,190)(H,154,191)(H,155,189)(H,156,193)(H,157,187)(H,158,183)(H,159,182)(H,160,201)(H,161,202)(H,162,194)(H,163,204)(H,164,195)(H,165,197)(H,166,203)(H,167,206)(H,168,196)(H,169,198)(H,170,199)(H,171,207)(H,172,184)(H,173,188)(H,174,205)(H,175,200)(H,185,186)(H,209,210)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t69-,70-,71-,72-,73+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GXANPWQNTKOXCL-RDSBLSFSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3015.5265580 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C133H207N43O34S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3016.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3014.5232032 212 25 25 0 0 0 0 0 1 -1