50900299 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 31 32 32 33 34 35 36 36 37 37 38 39 40 41 42 43 43 44 45 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 79 80 80 81 81 81 82 82 82 83 83 83 84 84 85 85 85 86 86 86 87 87 87 88 88 89 89 89 90 90 90 92 92 92 93 93 93 94 94 94 95 95 97 97 97 99 99 99 100 100 100 102 102 102 103 103 103 104 104 104 105 106 106 106 107 107 108 108 108 109 109 109 110 110 110 111 111 113 113 113 114 115 115 115 116 116 117 117 118 118 118 120 121 121 122 122 123 123 124 124 124 125 125 125 126 128 129 129 129 130 130 131 131 131 132 132 132 133 133 133 134 134 135 135 135 136 136 136 137 138 139 139 140 140 140 141 142 142 143 143 144 144 146 146 148 148 148 149 149 149 150 150 151 151 153 153 153 154 154 154 156 156 156 157 158 158 159 159 159 160 161 161 162 162 162 163 163 163 166 166 166 169 169 169 170 170 170 171 171 171 172 172 173 173 175 175 175 176 176 176 177 177 177 178 179 179 180 180 181 182 182 183 183 183 184 184 185 185 187 187 187 189 189 189 190 190 191 191 191 192 192 193 193 194 194 194 195 195 195 199 199 199 200 200 200 201 201 201 202 202 203 203 204 204 204 205 206 206 207 207 207 210 210 210 212 212 213 213 213 214 214 214 215 215 216 216 3 111 4 117 140 148 6 150 183 91 96 98 101 105 112 114 119 120 127 137 138 146 331 145 147 152 155 157 165 357 160 164 165 167 168 172 371 173 375 174 178 181 186 397 190 400 186 188 196 197 198 208 415 205 211 215 419 85 87 91 90 94 98 89 105 238 96 103 242 97 114 249 101 109 254 107 120 263 112 115 265 126 128 279 119 135 280 121 137 281 122 138 282 127 136 293 142 155 311 143 157 314 145 153 315 144 160 318 147 162 320 152 156 323 154 168 330 158 164 332 151 178 334 161 181 343 167 177 346 174 187 361 184 188 369 180 209 376 185 198 377 182 205 380 191 196 381 197 201 392 206 211 401 209 411 412 209 416 212 417 418 216 217 420 217 421 422 217 423 86 96 218 88 219 220 88 221 222 223 224 91 92 225 93 101 226 99 102 227 95 228 229 95 230 231 232 233 98 100 234 106 235 236 104 108 237 239 240 241 111 112 243 113 244 245 107 246 247 248 110 250 251 252 253 117 119 255 116 256 257 258 259 260 261 262 121 118 127 264 123 126 266 267 124 129 268 122 269 270 125 271 128 130 131 272 273 132 133 274 275 134 276 277 278 139 283 284 285 286 287 288 289 290 291 292 141 294 145 295 296 146 147 297 142 143 141 298 144 299 300 301 149 302 150 303 152 304 305 306 151 307 308 165 309 310 312 313 167 316 159 164 317 155 163 319 168 169 321 158 172 322 171 324 325 161 166 326 173 174 327 170 328 329 175 176 333 179 335 336 180 337 338 186 339 340 341 342 344 345 347 348 349 350 351 352 188 190 353 185 192 193 354 355 182 189 356 184 358 359 197 360 362 363 196 199 364 195 365 366 367 368 194 198 370 202 372 203 373 200 207 374 204 378 379 382 383 384 213 385 386 210 211 387 208 388 208 389 212 390 391 206 215 393 394 395 396 214 398 399 402 403 404 405 406 216 407 408 409 410 413 414 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 1 1 2 2 2 2 2 1 1 1 1 2 2 2 1 1 1 1 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 2 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 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 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 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 85 47 86 96 218 1 1 89 49 92 91 225 2 1 90 48 93 101 226 1 1 92 89 102 99 227 2 1 97 51 100 98 234 2 1 100 97 108 104 237 2 1 103 50 111 112 243 1 1 107 53 110 105 250 2 1 109 52 117 119 255 1 1 115 54 118 127 264 1 1 118 115 129 124 268 2 1 122 58 125 120 271 2 1 136 59 146 147 297 1 1 142 60 149 137 302 2 1 143 61 150 138 303 2 1 144 63 140 152 304 1 1 151 68 148 167 316 1 1 153 62 159 164 317 1 1 154 66 163 155 319 2 1 156 65 169 168 321 2 1 158 67 172 157 322 2 1 161 69 166 160 326 2 1 162 64 173 174 327 1 1 177 70 190 188 353 2 1 182 75 189 181 356 2 1 184 72 183 197 360 1 1 187 71 199 196 364 2 1 191 76 194 198 370 1 1 194 191 207 200 374 2 1 201 77 210 211 387 1 1 206 78 215 205 393 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 15.0417 2.7941 9.5 3.1667 9.5 4.75 17.5 16.4091 5.2778 7.4643 16.8077 16.625 5.5417 11.2273 16.8077 17.2188 1.3571 14.9286 17.8125 10.7667 1.0556 11.6111 12.2143 10.6875 2.375 14.25 11.2273 7.125 0.7917 11.875 12.4231 3.9583 0.95 0.5588 7.7727 10.6176 4.3182 11.7353 0.95 0.7308 5.9375 0.8636 9.5 8.2333 7.7727 6.9667 18.5 5.1154 18.2692 18.1364 4.75 4.3182 18.2692 18.2083 15.0882 9.5 5.2778 17.6429 18.4062 14.9286 7.125 10.2917 15.6071 0.5938 13.7222 13.4583 8.55 0.7308 9.5 0.7308 0.7917 1.3571 15.8333 0.5 9.5 0.8636 8.3125 9.5 9.5 15.8333 10.1786 5.1154 3.9118 5.0294 16.4091 12.9545 18.1364 18.1364 17.1 8.8214 17.3235 16.2059 6.5769 5.5417 8.7083 14.6818 7.3889 7.125 14.5 6.65 6.0454 15.5 16.9643 6.5312 16.625 14.6818 16.4091 7.7188 4.3182 15.0417 15.3462 16.8077 8.7083 4.1562 15.8333 15.3462 1.5 14.25 8.5 16.15 7.125 15.4375 14.5667 13.6562 14.25 15.8333 16.15 12.8529 14.8438 13.9706 15.0417 13.8846 15.3462 11.5 12.0333 16.625 1.1875 11.875 12.5 10.2917 12.9545 4.0714 14.25 12.4231 10.9615 15.8333 0.7917 2.1923 1.9 14.25 2.375 11.875 12.9545 11.6111 13.0625 10.45 9.5 13.0625 11.875 12.9545 9.5 2.85 10.6875 9.5 3.1667 11.2273 0.8636 11.2812 10.0938 9.5 13.8846 10.45 1.7812 1.0556 11.5357 12.8929 2.85 0.6333 10.2917 13.3 6.5 7.2647 4.75 2.375 1.6765 13.3 2.1923 1.1875 5.5 2.1923 2.5909 7.3889 9.5 2.5909 6.0454 0.6786 4.0714 0.8636 2.375 3.3929 4.75 5.9375 8.3125 7.7727 8.0385 7.125 4.75 6.7857 11.875 5.1154 6.5769 9.5 3.6538 6.0454 6.5769 5.5417 4.4333 16.4091 11.6457 12.3904 16.7598 19.8502 18.1806 19.857 18.4412 8.0385 16.5 5.2775 5.4577 3.8342 5.6078 9.1478 10.1627 8.55 13.5282 12.8753 8.9062 18.3667 13.8615 14.9743 17.1385 18.3214 18.2692 4.8796 5.6856 12.9654 14.8042 16.3982 5.3438 18.2083 6.2391 8.5973 9.1984 7.7727 6.0454 13.9223 13.4887 14.6068 13.6467 7.5442 9.9755 9.8725 18.1364 18.05 17.9444 0 0.6436 16.0312 8.2905 8.2956 18.05 12.1674 12.4686 12.623 17.5452 13.1754 15.2653 16.5121 13.5 9.5 3.5625 17.8125 15.5266 13.5952 15.9737 16.4881 12.1882 13.5963 15.5811 13.8765 16.2412 16.8158 18.2083 9.7795 13.0483 13.5033 17.9444 10.8078 9.7866 8.5709 13.7012 5.7 16.625 13.4583 14.3182 14.8026 0.6118 3.8712 0.7703 0.5201 17.1 15.9535 14.7311 12.2143 12.4231 3.6538 13.4583 13.8846 15.4375 2.375 12.4688 12.35 12.35 10.4577 10.7519 14.6818 2.9688 11.5107 9.1863 13.7222 17.6429 10.9615 12.5295 1.9 8.6595 11.8144 8.0582 8.6287 15.3947 14.9391 9.369 9.1396 11.2273 0.3083 0.8154 2.5909 9.8274 11.7423 13.244 11.489 13.8879 14.2968 3.6538 14.8312 12.3989 7.5 3.1667 5.5241 6.4242 6.7857 3.1667 3.0189 2.9814 3.9583 4.374 3.9899 0.6295 1.2989 3.5625 4.3182 14.6818 6.1905 11.04 6.1071 3.1667 16.625 2.5909 4.3373 7.5871 8.3824 2.0357 0.6614 2.5315 4.0886 5.0436 1.7445 8.0385 4.2333 9.668 6.0723 9.0896 6.65 9.5 3.6304 6.0567 5.8696 10.5 3.4564 6.7593 3.9583 8.7083 11.2198 8.0404 1.9476 3.8765 5.3602 7.5187 7.326 5.1873 8.2971 3.1667 9.5 4.2922 7.2178 9.5 15.8333 9.5 10.9615 6.1471 5.7 2.5 3.5 4.5 -38.15 -23.8 -40.35 -21.8 0 -2.35 -26.15 -32.15 -39.8 -34.15 -20 -37.8 -46 -27.8 -14 -43.8 -52.35 -8.15 -50 -22.35 -48.35 -40.15 -52.35 -10.35 -58.35 -33.8 -15.8 -58.15 -18.35 -46 -14.35 -45.8 -42.35 -24.35 -28.35 -24.15 -15.8 -23.8 -12.35 -36.35 -9.8 -30.35 -53.8 -21.8 -16.35 -22.15 -25.8 -36 -20.35 -31.8 -41.8 -29.8 -14.35 -38 -24.15 -24.35 -47.8 -7.8 -44 -52.15 -6.15 -17.8 -34 -44.35 -39.8 -46.35 -12.35 -20.35 -28.15 -14.35 -38.35 -8.35 -55.8 -26.35 -22 -32.35 -10 -16.15 -60.15 -59.8 -34 -20 -24 -24.35 -28.15 -30 -27.8 -29.8 -22.15 -33.8 -24 -23.8 -36.35 -38 -38.15 -30.35 -40 -38.35 -25.8 -42 -32 -26 -34.35 -44.15 -17.8 -28.35 -16.15 -43.8 -27.8 -18.15 -35.8 -36 -46.15 -44 -40 -19.8 -26.15 -42 -26.35 -12.35 -46.35 -9.8 -22 -44 -12 -22.35 -42.35 -24 -44.35 -24.35 -46.15 -14.15 -13.8 -26 -22.15 -45.8 -50.35 -5.8 -26.35 -37.8 -28 -52.15 -4.15 -36.35 -20 -48 -46.35 -20.15 -54.35 -2.15 -18.15 -38 -16 -48.15 -50.15 -42.15 -8 -10.15 -18 -32 -30.15 -42.15 -50.35 -13.8 -56.35 -31.8 -16.35 -44.15 -44.35 -52 -20.15 -12.15 -44.15 -40.35 -34.35 -34.15 -12.15 -22.35 -45.8 -54 -25.8 -23.8 -4.35 -6.35 -24.15 -21.8 -36.15 -10.35 -26.15 -14.15 -30.15 -48 -48.35 -32.15 -28 -34.35 -8.15 -28.35 -38.15 -33.8 -11.8 -49.8 -50 -30.35 -20.15 -18.35 -34 -51.8 -57.8 -14 -14.35 -32.15 -35.8 -16 -20.35 -18 -22 -30.15 -28.8828 -31.6257 -26.7675 -27.9545 -31.5202 -29.7779 -24.35 -36.15 -26.35 -35.2219 -37.6571 -38.2132 -39.7195 -39.8137 -37.2303 -42.35 -24.3799 -26.3668 -44 -21.8 -25.4743 -27.6385 -26.5257 -34.15 -36.35 -43.6671 -45.6486 -28.4724 -30.0664 -28.2276 -44.35 -18 -44.6785 -45.2796 -42.9215 -32.35 -30 -16.843 -18.8913 -34.2462 -36.0702 -47.4172 -47.3141 -44.8828 -15.8 -42.15 -40.35 -25.3067 -27.6425 -44.15 -47.616 -45.0888 -12.15 -43.1373 -45.2452 -11.4397 -22.525 -44.7715 -46.0183 -43.9285 -26.15 -26.15 -50.15 -10 -25.0848 -47.0821 -47.5965 -45.2179 -13.8617 -15.8464 -14.4383 -14.695 -15.2697 -12.905 -46 -26.0293 -23.5395 -21.2555 -48.35 -26.0375 -36.155 -37.7973 -29.5504 -54.15 -6 -38.35 -47.1844 -49.3779 -19.4696 -19.7725 -53.052 -55.3781 -54.35 -2.393 -0.4979 -8.35 -20.35 -19.8 -18.35 -36.15 -49.8 -46.15 -43.8 -11.8 -41.8 -17.0241 -19.3038 -32.35 -43.8 -51.8611 -49.509 -47.8 -51.8 -14 -30.6752 -22.15 -43.3992 -44.3714 -51.0608 -53.4839 -20.9751 -18.7902 -10.8112 -13.2653 -29.8 -43.2603 -45.5741 -16.15 -34.5566 -36.0583 -34.1434 -35.145 -35.5539 -33.155 -13.8 -53.2148 -55.466 -26 -60.35 -5.8868 -3.9522 -7.8 -40.15 -25.2265 -23.0283 -37.8 -24.8488 -26.975 -13.4298 -15.6207 -10.15 -31.8 -16.35 -46.7651 -49.1177 -34.35 -48.15 -58 -28.15 -27.792 -27.2356 -24 -34.15 -38.3065 -39.8636 -37.9935 -34.2859 -34.2938 -14.15 -49.562 -51.06 -30.6138 -29.2424 -12 -19.8 -35.3067 -35.1196 -32.6933 -25.8 -13.543 -13.4916 -17.8 -18.15 -32.209 -33.0614 -36.0227 -37.5063 -35.5773 -16.8891 -14.8505 -19.3351 -20.3967 -62.35 -62.15 -16.8169 -18.3896 -56.15 -61.8 -35.8 -36 -24.15 -22.35 -25.8 -26 -26.35 8 8 6 6 5 5 6 5 6 5 6 6 8 8 5 6 8 8 8 8 8 5 8 5 6 6 6 6 6 5 5 5 5 5 8 8 6 6 5 5 8 8 6 6 8 8 5 55 55 85 89 90 92 97 100 103 107 109 115 116 116 118 122 123 123 128 130 134 136 139 142 143 144 151 153 154 156 158 161 162 177 179 179 182 184 187 191 192 193 194 201 202 203 206 126 128 86 91 93 102 98 108 111 110 117 127 123 126 129 125 128 130 134 139 141 146 141 149 150 140 148 159 163 169 172 166 173 190 192 193 189 183 199 198 202 203 207 210 208 208 215 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC299B394700866F613D8D807BFDFE28EA0000000000200004000000000040000000000000000 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-(4-aminobutyl)-28-(carboxymethyl)-31,49-bis(3-guanidinopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-40,94-diisopropyl-67-methyl-22,64,76,88-tetrakis[(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-(4-aminobutyl)-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67-methyl-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-(4-aminobutyl)-22,64,76,88-tetrakis[(2<I>S</I>)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1<I>H</I>-indol-3-ylmethyl)-67-methyl-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-(4-aminobutyl)-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-28-(carboxymethyl)-4,46,55,70,73-pentakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67-methyl-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-(4-azanylbutyl)-22,64,76,88-tetrakis[(2S)-butan-2-yl]-31,49-bis(3-carbamimidamidopropyl)-4,46,55,70,73-pentakis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67-methyl-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-(4-aminobutyl)-28-(carboxymethyl)-31,49-bis(3-guanidinopropyl)-34-(4-hydroxybenzyl)-91-(1H-indol-3-ylmethyl)-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-methyl-4,46,55,70,73-pentamethylol-22,64,76,88-tetrakis[(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/C133H206N38O40S6/c1-14-64(9)101-126(206)144-49-95(179)147-87-57-213-212-56-86-107(187)143-48-94(178)146-77(37-38-97(181)182)110(190)155-83(53-174)117(197)160-90-60-216-214-58-88(159-118(198)84(54-175)157-119(87)199)120(200)150-76(30-23-41-140-133(137)138)109(189)154-82(52-173)115(195)149-74(28-20-21-39-134)111(191)165-100(63(7)8)128(208)163-89(121(201)151-78(44-69-33-35-71(177)36-34-69)112(192)148-75(29-22-40-139-132(135)136)108(188)152-80(46-98(183)184)106(186)142-50-96(180)164-103(66(11)16-3)130(210)170-42-24-31-92(170)124(204)161-86)59-215-217-61-91(123(203)168-102(65(10)15-2)129(209)158-85(55-176)116(196)156-81(51-172)114(194)145-68(13)105(185)167-101)162-125(205)93-32-25-43-171(93)131(211)104(67(12)17-4)169-113(193)79(153-127(207)99(62(5)6)166-122(90)202)45-70-47-141-73-27-19-18-26-72(70)73/h18-19,26-27,33-36,47,62-68,74-93,99-104,141,172-177H,14-17,20-25,28-32,37-46,48-61,134H2,1-13H3,(H,142,186)(H,143,187)(H,144,206)(H,145,194)(H,146,178)(H,147,179)(H,148,192)(H,149,195)(H,150,200)(H,151,201)(H,152,188)(H,153,207)(H,154,189)(H,155,190)(H,156,196)(H,157,199)(H,158,209)(H,159,198)(H,160,197)(H,161,204)(H,162,205)(H,163,208)(H,164,180)(H,165,191)(H,166,202)(H,167,185)(H,168,203)(H,169,193)(H,181,182)(H,183,184)(H4,135,136,139)(H4,137,138,140)/t64-,65-,66-,67-,68-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XIMBUNNVXNNCGM-CKLVWTJCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3168.3611354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C133H206N38O40S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3169.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)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)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCNC(=N)N)NC(=O)C(NC2=O)CO)CO)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)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)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CO)CCCNC(=N)N)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1370 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3167.3577805 217 31 31 0 0 0 0 0 1 -1