44592641 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 16 16 16 16 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 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 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 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 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 28 29 30 30 31 32 33 34 34 35 35 36 37 38 39 40 41 42 42 43 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 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 89 89 89 90 90 90 91 91 91 92 92 92 93 93 95 95 95 97 97 97 98 98 98 100 100 100 101 101 101 102 102 102 103 104 104 104 105 105 106 106 106 107 107 107 108 108 108 109 109 111 111 111 112 113 113 113 114 114 115 115 116 116 116 118 119 119 120 120 121 121 122 122 122 123 123 123 124 126 127 127 127 128 128 129 129 129 130 130 130 131 131 131 132 132 133 133 133 134 134 134 135 136 137 137 138 138 138 139 140 140 141 141 142 142 144 144 146 146 146 147 147 147 148 148 150 150 151 151 151 152 152 152 154 154 154 155 156 156 157 157 157 158 158 158 161 161 161 163 163 163 164 164 164 167 167 167 168 168 168 169 169 169 170 170 171 171 171 173 173 173 174 174 174 175 175 175 176 177 177 178 178 179 180 180 181 181 181 182 182 183 183 186 186 186 187 187 187 188 188 189 189 190 190 191 191 191 192 192 192 195 195 195 196 196 196 198 198 198 199 199 199 200 201 201 202 202 203 203 204 204 204 205 205 205 209 209 209 210 210 211 211 211 212 212 212 213 213 213 214 214 214 216 216 3 109 4 115 138 146 6 148 181 88 94 96 99 103 110 112 117 118 125 135 136 144 330 143 145 149 153 155 159 160 162 165 166 170 371 172 176 179 184 396 188 398 184 185 193 194 197 200 206 415 208 215 83 85 88 89 92 96 87 103 237 94 101 241 95 112 248 99 107 253 105 118 262 110 113 264 124 126 278 117 133 279 119 135 280 120 136 281 125 134 292 140 153 310 141 155 313 143 151 314 142 159 317 145 163 319 149 154 322 152 166 329 156 162 332 150 176 333 158 179 342 165 175 346 160 354 355 172 187 362 182 185 370 178 207 374 180 200 375 183 197 379 192 194 386 193 196 389 203 208 397 207 413 414 207 416 210 417 418 215 421 422 216 423 424 84 94 217 86 218 219 86 220 221 222 223 88 90 224 91 99 225 97 100 226 93 227 228 93 229 230 231 232 96 98 233 104 234 235 102 106 236 238 239 240 109 110 242 111 243 244 105 245 246 247 108 249 250 251 252 115 117 254 114 255 256 257 258 259 260 261 119 116 125 263 121 124 265 266 122 127 267 120 268 269 123 270 126 128 129 271 272 130 131 273 274 132 275 276 277 137 282 283 284 285 286 287 288 289 290 291 139 293 143 294 295 144 145 296 140 141 139 297 142 298 299 300 147 301 148 302 149 303 304 305 150 306 307 160 308 309 311 312 165 315 157 162 316 153 161 318 166 167 320 156 170 321 169 323 324 159 164 325 168 326 327 171 172 328 173 174 331 177 334 335 178 336 337 184 338 339 340 341 343 344 345 347 348 349 350 351 352 185 188 353 183 189 190 356 357 180 186 358 182 359 360 193 361 363 364 191 365 366 194 198 367 368 369 201 372 202 373 199 376 377 195 197 378 204 380 381 205 208 382 383 384 385 210 387 388 203 206 390 206 391 209 392 212 213 393 211 394 395 215 399 400 401 402 214 403 404 405 406 407 408 409 410 216 411 412 419 420 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 1 1 1 1 2 2 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 2 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 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 83 45 84 94 217 1 1 87 47 90 88 224 2 1 89 46 91 99 225 1 1 90 87 100 97 226 2 1 95 49 98 96 233 2 1 98 95 106 102 236 2 1 101 48 109 110 242 1 1 105 51 108 103 249 2 1 107 50 115 117 254 1 1 113 52 116 125 263 1 1 116 113 127 122 267 2 1 120 56 123 118 270 2 1 134 57 144 145 296 1 1 140 58 147 135 301 2 1 141 59 148 136 302 2 1 142 61 138 149 303 1 1 150 66 146 165 315 1 1 151 60 157 162 316 1 1 152 64 161 153 318 2 1 154 63 167 166 320 2 1 156 65 170 155 321 2 1 158 67 164 159 325 2 1 163 62 171 172 328 1 1 175 68 188 185 353 2 1 180 73 186 179 358 2 1 182 71 181 193 361 1 1 187 70 198 194 367 2 1 192 75 195 197 378 1 1 196 76 205 208 382 1 1 203 77 209 200 392 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 14.25 2.5 9 3.2143 9 4.5 16.5 15.5455 5 5.25 15.9231 15.75 4.0909 10.6364 15.9231 16.3125 1.2857 14.1429 16.875 9.6429 1.125 11 11.5714 10.125 12.75 2.25 10.6364 0.75 10.6364 11.7692 0.9 0.5 7.3636 10.5 4.0909 11.5 0.9 5.625 0.6429 0.8182 7.0714 9 7.3636 5.5 17.5 5.7857 17.3077 17.1818 4.5 4.0909 17.3077 17.25 14.5 9.5 3.375 16.7143 17.4375 14.1429 6.75 9.75 14.25 0.5625 13 12.2727 8.1 0.6923 9 0.6923 6.75 0.75 1.2857 15 8.3571 0.5 0.8182 7.875 9 11.25 15.75 8.25 6.5 4.5 15.5455 12.2727 17.1818 17.1818 16.0714 16.5 6.75 15.5 7.0714 5.25 8.25 13.9091 7 6.75 13.5 6.3 5.7273 14.5 15.75 6.1875 15.75 13.9091 15.5455 7.3125 4.0909 14.25 14.7857 16.0714 7.3636 3.9375 15 14.5385 1.5 13.5 7.5 15.3 5.7273 14.625 13.5 12.9375 13.5 14.7857 15.3 12.5 14.0625 13.5 13.9091 13.1538 14.5385 10.5 10.9286 15.5455 1.125 11.25 11.5 9.75 12.2727 3.8571 13.5 12.2143 10.3846 14.625 0.8182 2.0769 1.8 13.5 11.25 2.25 12.2727 10.125 12.375 9.9 9 12.375 11.25 9 12.2727 3 10.125 9 2.7 10.6364 0.8182 10.6875 9.5625 9 13.1538 9.9 1.6875 1 9.75 11.25 2.7 0.6429 9 12.6 5.5 7.5 4.5 2.25 1.5 12.2143 1.125 4.5 1.9286 2.0769 5.625 7.875 5.7273 2.4545 3.8571 0.75 2.4545 4.5 0.8182 2.25 7.3636 7.6154 5.625 7.875 6.75 3.75 4.8462 6.4286 11.25 6.2308 6.2308 9 5.7273 3.2143 4.5 5.25 5.7857 4.8462 15.5455 10.9996 11.7454 15.8676 18.8259 17.2266 18.8332 17.5 8.3571 15.5 5.4627 8.6202 3.6404 5.0229 8.4873 9.8079 8.1 12.5553 11.9765 8.4375 17.3571 13.0563 13.6979 15.9437 17.25 17.3571 4.663 7.7995 12.2854 14.211 15.5328 5.0625 17.25 5.873 8.1222 8.752 7.3636 5.7273 13.1589 12.761 13.7339 16.3489 5.9072 8.1423 8.8201 17.1818 17.1 17 0.0181 0.6906 15.1875 6.8372 6.9541 17.1 11.5522 11.6675 11.9303 16.4368 12.4563 14.447 15.6687 12.5 8.5 3.375 16.875 15.0132 12.3828 14.5401 15.4353 11.5233 12.8913 14.7844 13.1079 15.3638 15.969 17.1818 8.863 11.9616 12.4145 16.875 9.8911 9.2651 8.0985 13.0983 5.4 15.75 12.75 13.2594 13.5792 0.5432 1.0466 0.7034 0.4687 16.2 15.1334 13.9836 11.5714 11.7692 3.4615 12.75 13.5 14.625 2.4545 11.8125 11.7 11.7 9.8843 10.159 13.9091 11.1222 8.5468 2.8125 12.375 16.7143 12.0641 10.3846 1.9286 10.7409 7.9535 7.6078 8.1544 14.54 14.2309 8.8514 8.6327 10.6364 0.214 0.9415 3.161 2.4545 8.2401 9.0808 11.2599 9.6592 11.6937 12.8408 3.4615 2.25 6.75 14.0877 11.7014 6.5 5.2691 6.1033 6.4286 3 2.8048 2.7866 3.4924 3.1831 3.75 0.5758 1.2021 3.375 13.9091 4.224 6.2847 15.75 8.5 7.3714 4.3868 4.0909 2.4545 0.8776 1.5173 7.6154 0.6194 2.5121 3.8806 2.25 5.7256 8.655 6.3 4.0035 9.4329 9 5.2017 3.2595 6.4308 9.5 8.25 3.75 5.0404 7.8364 10.4358 10.0319 7.1426 6.9666 1.619 2.787 4.8096 2.9368 5.0329 6.0632 4.0373 6.8629 3 9 9 15 9.6429 10.9286 3.5975 6.4694 2.5 3.5 3.5 4.5 -38.15 -23.8 -40.35 -21.8 0 -2.35 -26.35 -32.15 -39.8 -34 -20 -37.8 -45.8 -27.8 -14 -43.8 -52.35 -8.15 -50 -22 -48.35 -40.15 -52.35 -10.35 -34.35 -58.35 -15.8 -18.35 -45.8 -14.35 -42.35 -24.35 -28.35 -23.8 -15.8 -24 -12.35 -9.8 -36.35 -30.35 -22.15 -53.8 -16.35 -24.15 -26.15 -36.35 -20.35 -31.8 -41.8 -29.8 -14.35 -38 -23.8 -24.15 -48.15 -7.8 -44 -52.15 -6.15 -17.8 -34.15 -44.35 -39.8 -46 -12.35 -20.35 -28.15 -14.35 -58.15 -38.35 -8.35 -55.8 -21.8 -26.35 -32.35 -10 -16.15 -59.8 -60 -34.15 -23.8 -22 -28.15 -30 -27.8 -29.8 -22.35 -24.35 -34.35 -24 -36.15 -38 -38.15 -30.35 -40 -38.35 -26.15 -42 -32 -25.8 -33.8 -44.15 -17.8 -28.35 -16.15 -43.8 -27.8 -18.15 -36 -36.35 -46.35 -44 -40 -19.8 -26.15 -42 -26 -12.35 -46 -9.8 -21.8 -44 -12 -22 -42.35 -24.35 -44.35 -24.15 -46.35 -14.15 -13.8 -25.8 -22.35 -46.15 -50.35 -5.8 -26 -37.8 -28 -52.15 -4.15 -36.15 -20 -47.8 -46.35 -20.15 -54.35 -2.15 -38 -18.15 -16 -48.35 -50.15 -42.15 -8 -10.15 -18 -30.15 -32 -56.35 -50.35 -13.8 -42.15 -31.8 -16.35 -44.15 -44.35 -52 -20.15 -12.15 -44.15 -40.35 -33.8 -34 -12.15 -22.35 -46.15 -54 -26.15 -24 -4.35 -6.35 -24.15 -22.15 -10.35 -26.35 -36.15 -14.15 -47.8 -48 -28 -30.15 -8.15 -34.35 -32.15 -11.8 -28.35 -38.15 -30.35 -20.15 -49.8 -50 -18.35 -33.8 -14 -51.8 -57.8 -14.35 -20.35 -32.15 -16 -35.8 -36 -18 -22.35 -20 -30.15 -28.9479 -31.5651 -26.7997 -27.9571 -31.4509 -29.7776 -24.15 -35.8 -26 -35.7762 -35.5765 -37.63 -39.6359 -39.7844 -37.6018 -42.35 -24.7953 -26.7877 -44 -22.15 -24.9979 -27.2437 -26.6021 -34 -36.15 -43.5148 -43.7907 -28.6519 -29.9737 -28.0481 -44.35 -18 -44.6097 -45.2395 -42.9903 -32.35 -30 -16.9102 -18.8645 -34.7267 -36.5331 -47.1286 -47.8065 -45.5714 -15.8 -42.15 -40.35 -25.4209 -27.5896 -44.15 -47.223 -44.8943 -12.15 -43.1009 -45.0558 -11.4865 -22.0376 -44.7345 -45.9562 -43.9655 -26.35 -26.35 -50.15 -10 -24.8116 -46.981 -47.8762 -45.719 -13.8875 -15.7806 -14.4125 -14.6253 -15.2306 -12.9747 -45.8 -25.5816 -23.6386 -21.6292 -48 -25.627 -36.2212 -37.8099 -29.4304 -54.15 -6 -38.35 -46.8712 -49.0782 -19.5374 -21.4408 -53.115 -55.3273 -54.35 -2.3945 -0.5708 -8.35 -20.35 -19.8 -18.35 -35.8 -49.8 -46.15 -43.8 -11.8 -41.8 -17.0714 -19.2399 -32.35 -51.6665 -49.8632 -43.8 -48.15 -51.8 -30.9699 -14 -22.15 -45.5071 -43.9774 -51.1116 -53.4186 -21.0479 -18.898 -10.874 -13.209 -29.8 -43.404 -45.6235 -44.896 -16.15 -33.1308 -35.3099 -34.4692 -34.4437 -35.5908 -33.5563 -13.8 -60.35 -60.15 -53.2829 -55.3857 -25.8 -5.8115 -3.9539 -7.8 -40.15 -25.1624 -23.1145 -25.0414 -27.3467 -37.8 -13.4613 -15.5508 -10.15 -16.35 -46.9255 -47.5544 -58 -24.35 -27.8432 -28.9648 -31.8 -28.15 -31.6592 -33.5098 -14.15 -38.4121 -39.7806 -37.8879 -34.15 -30.5606 -29.3205 -12 -50.1136 -50.5484 -19.8 -33.0124 -13.5416 -13.5348 -26.15 -18.15 -17.8 -19.2051 -20.7369 -32.9661 -30.8605 -16.8512 -14.9083 -35.3727 -37.3953 -36.2273 -36.5329 -37.5632 -35.4671 -16.8789 -18.3552 -62.35 -62.15 -56.15 -61.8 -36 -36.35 -18.919 -20.3043 -25.8 -26 -24 -24.35 8 8 5 5 5 5 6 6 5 5 5 6 8 8 6 6 8 8 8 8 8 6 8 5 5 5 5 6 6 5 6 5 5 6 8 8 6 5 6 8 8 5 6 8 8 5 53 53 83 87 89 90 95 98 101 105 107 113 114 114 116 120 121 121 126 128 132 134 137 140 141 142 150 151 152 154 156 158 163 175 177 177 180 182 187 189 190 192 196 201 202 203 124 126 217 224 225 100 233 106 242 108 254 263 121 124 127 123 126 128 132 137 139 144 139 147 302 303 315 157 161 167 170 164 171 188 189 190 186 361 198 201 202 195 205 206 206 209 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,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)-31-(3-guanidinopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-64-isobutyl-40,94-diisopropyl-67,70-dimethyl-22,76,88-tris[(1S)-1-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-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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67,70-dimethyl-64-(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-40,94-di(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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>R</I>,4<I>S</I>,7<I>S</I>,13<I>R</I>,16<I>S</I>,22<I>S</I>,28<I>S</I>,31<I>S</I>,34<I>S</I>,37<I>R</I>,40<I>S</I>,43<I>S</I>,46<I>S</I>,49<I>S</I>,52<I>R</I>,55<I>S</I>,58<I>R</I>,64<I>S</I>,67<I>S</I>,70<I>S</I>,73<I>S</I>,76<I>S</I>,79<I>R</I>,82<I>S</I>,88<I>S</I>,91<I>S</I>,94<I>S</I>)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,76,88-tris[(2<I>S</I>)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1<I>H</I>-indol-3-ylmethyl)-67,70-dimethyl-64-(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-40,94-di(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,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[50.44.4.4<SUP>13,58</SUP>.4<SUP>37,79</SUP>.0<SUP>16,20</SUP>.0<SUP>82,86</SUP>]octahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67,70-dimethyl-64-(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-40,94-di(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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-28,46-bis(2-azanyl-2-oxidanylidene-ethyl)-22,76,88-tris[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67,70-dimethyl-64-(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-triacontakis(oxidanylidene)-40,94-di(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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,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)-31-(3-guanidinopropyl)-34-(4-hydroxybenzyl)-91-(1H-indol-3-ylmethyl)-64-isobutyl-40,94-diisopropyl-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-triacontaketo-67,70-dimethyl-4,55,73-trimethylol-22,76,88-tris[(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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C134H208N38O38S6/c1-15-66(10)104-131(208)160-85(54-173)119(196)147-69(13)107(184)146-70(14)108(185)153-80(45-63(4)5)109(186)143-52-99(180)149-89-58-212-211-57-88-111(188)145-51-98(179)148-79(38-39-101(182)183)114(191)158-86(55-174)120(197)162-92-61-215-213-59-90(161-121(198)87(56-175)159-122(89)199)123(200)152-76(29-20-22-40-135)112(189)156-84(49-97(138)178)117(194)150-77(30-21-23-41-136)115(192)167-103(65(8)9)130(207)165-91(60-214-216-62-93(126(203)169-104)164-128(205)95-33-26-44-172(95)133(210)106(68(12)17-3)170-118(195)82(157-129(206)102(64(6)7)168-125(92)202)47-72-50-142-75-28-19-18-27-74(72)75)124(201)154-81(46-71-34-36-73(176)37-35-71)116(193)151-78(31-24-42-141-134(139)140)113(190)155-83(48-96(137)177)110(187)144-53-100(181)166-105(67(11)16-2)132(209)171-43-25-32-94(171)127(204)163-88/h18-19,27-28,34-37,50,63-70,76-95,102-106,142,173-176H,15-17,20-26,29-33,38-49,51-62,135-136H2,1-14H3,(H2,137,177)(H2,138,178)(H,143,186)(H,144,187)(H,145,188)(H,146,184)(H,147,196)(H,148,179)(H,149,180)(H,150,194)(H,151,193)(H,152,200)(H,153,185)(H,154,201)(H,155,190)(H,156,189)(H,157,206)(H,158,191)(H,159,199)(H,160,208)(H,161,198)(H,162,197)(H,163,204)(H,164,205)(H,165,207)(H,166,181)(H,167,192)(H,168,202)(H,169,203)(H,170,195)(H,182,183)(H4,139,140,141)/t66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OEDKDVKQFDPTHK-UBIDWWFKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3150.3869562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C134H208N38O38S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3151.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1340 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3149.3836014 216 30 30 0 0 0 0 0 1 -1