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167 315 159 164 317 163 167 160 321 322 171 176 173 175 334 176 177 179 184 343 177 344 345 181 187 351 185 358 359 186 360 361 189 362 363 190 191 193 194 196 197 366 69 202 203 70 385 204 204 207 205 207 206 387 388 75 76 79 81 77 208 78 209 80 83 85 80 88 82 210 211 212 84 89 213 214 92 215 216 91 87 217 87 218 219 220 94 221 223 224 225 93 226 227 228 94 95 229 97 98 102 100 99 230 231 104 105 106 232 233 234 235 236 237 238 239 240 241 108 110 107 242 243 244 245 109 113 111 247 248 249 250 112 114 251 252 115 117 253 254 118 255 119 257 258 259 260 261 262 263 119 264 265 122 123 133 122 124 266 267 268 125 269 270 125 132 135 127 271 128 272 273 129 274 131 275 134 137 276 146 277 139 147 136 278 142 141 279 280 140 281 142 148 143 282 150 283 149 144 284 145 285 152 286 288 289 290 291 292 153 154 295 296 155 156 297 298 299 154 157 158 159 305 163 161 162 308 162 313 314 316 165 169 318 168 319 171 320 172 173 323 324 325 326 327 328 329 174 330 331 332 177 178 180 181 335 179 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1 1 1 1 1 1 1 1 1 1 1 74 75 76 79 81 1 1 75 46 77 74 208 2 1 76 47 78 74 209 2 1 77 75 80 83 85 1 1 78 5 76 80 88 1 1 80 4 78 77 212 2 1 95 93 97 98 102 1 1 99 97 106 105 232 2 1 107 12 105 109 113 1 1 120 15 123 122 133 2 1 121 13 122 124 266 1 1 126 13 127 14 271 2 1 128 50 127 129 274 1 1 129 20 128 131 275 1 1 130 16 134 137 276 1 1 131 14 146 129 277 2 1 134 22 136 130 278 2 1 136 24 134 141 279 1 1 137 17 19 130 280 1 1 138 16 18 140 281 1 1 140 27 138 143 282 1 1 141 17 150 136 283 2 1 143 25 144 140 284 2 1 144 28 143 145 285 1 1 145 18 144 152 286 1 1 151 19 155 156 297 3 1 155 51 151 159 305 1 1 164 53 165 169 318 1 1 165 37 168 164 319 2 1 168 165 173 172 323 2 1 175 57 180 181 335 1 1 179 59 182 176 339 2 1 180 40 175 183 340 1 1 186 63 184 189 353 1 1 70 -1 69 204 205 71 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 15.2673 14.7025 11.2356 21.5184 22.7859 23.5291 23.3212 23.4862 22.8056 21.055 21.5902 27.3322 21.8301 20.0982 20.4158 4.0747 2.3426 3.2087 4.0747 18.3894 23.5785 2.3426 23.5785 0.6106 5.8067 19.4091 5.8067 4.0747 18.4158 0.6106 25.3269 25.3269 1.4766 27.1641 5.7023 4.9407 9.2995 4.458 10.6263 12.938 11.0096 3.2136 2.9129 11.4669 8.6697 19.092 22.1715 21.4487 25.2915 20.1329 5.7435 2.7764 7.0291 3.1678 6.6728 4.8 10.3255 6.1268 4.8412 7.7544 12.6372 1.8868 5.5253 4.2397 13.7468 13.1472 12.5332 6.0814 7.0325 7.7756 9.0357 10.3447 10.4017 20.6317 20.0063 21.546 20.2951 21.8349 20.2466 21.2094 20.9683 18.8032 20.6041 21.8826 19.6697 18.4665 18.7554 22.578 20.6795 23.1225 22.5081 19.935 22.2192 21.3049 22.7492 21.8275 23.5972 22.4401 24.5875 21.1583 24.2722 21.7981 23.7952 22.8148 25.5494 25.2566 26.342 23.6977 26.2165 22.0516 24.6758 21.209 26.9576 22.0305 20.287 20.1039 27.9479 21.1196 20.242 20.9125 21.8185 20.9125 21.8185 22.7125 22.7125 20.9699 20.9815 20.1213 19.2495 3.2087 19.238 23.5785 19.9125 2.3426 23.5785 1.4766 3.2087 4.0747 24.4445 4.9407 1.4766 24.4445 4.9407 4.0747 3.2087 18.3662 19.4158 25.3385 25.3385 0.6106 4.4167 2.3426 26.2445 26.2445 5.4015 3.7739 27.1757 27.1757 6.0443 5.8067 28.1195 28.1195 4.0158 7.6719 8.6567 5.1007 2.4017 8.9987 7.3299 28.0243 5.4428 8.3559 9.9835 6.4276 11.3104 5.142 6.7696 7.0704 4.4992 11.9531 11.6524 3.5144 11.6111 4.1984 2.8716 4.5405 12.9792 13.964 3.8977 14.306 14.3625 15.3022 14.0869 13.1821 14.1433 12.3941 11.7452 11.8844 11.0964 10.4475 12.1627 5.3383 5.8735 8.7267 9.5357 9.5357 10.0357 19.7436 22.3775 20.8229 20.0055 21.8159 18.57 18.2207 20.9859 21.1516 19.8613 18.0848 17.9191 18.3405 20.073 23.2008 23.3141 23.7122 22.9309 19.4743 19.5202 20.3958 21.1133 23.1317 23.8559 24.9865 20.6976 20.7435 21.6191 23.8574 24.733 24.6871 23.2056 23.9868 24.3849 25.2409 26.0211 25.579 25.8564 20.8383 23.9951 23.2619 26.8353 26.3681 25.2534 24.6254 26.4102 27.1492 22.5598 27.5645 19.7653 19.9123 19.5142 20.2955 28.0342 28.5619 27.8616 21.0998 19.6932 22.3596 20.7034 20.3016 21.4249 22.2231 20.9627 21.5908 21.2003 20.6618 18.7091 3.2087 19.2308 1.8057 1.4766 3.2087 4.6116 5.4776 1.4766 4.9407 4.6116 2.6717 20.7279 18.0625 17.8257 18.67 19.3105 19.9992 20.6733 19.5995 0 0.3985 3.8061 1.9441 2.7412 17.8489 24.1154 1.8057 23.0416 0.0736 5.003 5.8067 3.5378 27.1685 18.1079 0.0736 0.9397 6.3541 28.6552 28.6552 2.4478 4.5907 7.2412 7.884 9.2673 1.8002 6.6728 7.2097 9.2108 6.7473 7.1178 7.9125 28.3405 28.5576 27.7081 8.8309 7.9574 7.881 9.9101 9.927 11.0983 6.5954 7.4689 7.5453 5.1098 12.3517 2.9775 3.7264 5.4518 7.9664 8.1529 11.0285 11.3991 12.1937 3.6615 3.7999 13.0357 13.3365 4.7525 12.9792 12.3686 13.964 14.5746 1.4883 1.6748 5.7373 5.9238 3.8412 4.8503 15.8162 14.3554 13.1081 11.1556 11.4542 12.474 12.1755 10.5067 10.8053 10.8293 9.959 10.0658 12.395 12.7376 11.9305 4.9234 4.8775 5.7531 6.48 5.7446 5.2671 7.1614 10.4001 10.4017 10.9387 12.7172 15.8079 21.1791 14.543 16.4977 15.8286 14.8505 19.148 13.384 21.453 19.8058 21.1459 7.0425 7.0625 3.6191 5.12 7.12 3.62 7.12 9.0824 7.0079 4.12 3.0079 5.12 2.12 5.3473 4.12 1.12 3.6114 8.12 7.0425 2.9733 2.62 7.0856 6.5276 0.62 6.2825 10.7051 7.3958 8.6828 10.981 14.8826 16.5884 16.6024 27.8333 16.7717 17.7723 22.1159 22.4447 10.0623 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 15.3619 17.9673 25.6944 25.3854 26.0546 24.7945 25.7455 27.8333 17.272 16.5774 17.0777 15.6884 16.1887 18.3076 15.4941 18.8556 17.6607 14.7373 18.6613 14.9938 16.0771 15.1881 15.5196 19.7446 18.0813 19.3559 13.9942 20.2448 20.4392 21.0929 13.5919 20.563 22.0439 20.7021 12.8488 15.1594 20.7839 18.1969 22.9711 20.3667 21.4453 21.0068 23.4406 22.0177 23.6081 23.2327 23.0806 20.2187 24.6434 23.5518 21.144 20.3579 25.1358 24.5863 4.4871 6.0426 5.5287 3.9732 5.5079 4.5079 7.5525 8.5524 9.0624 8.5724 5.62 7.5725 6.0079 4.4832 5.12 4.0079 5.62 6.62 4.12 5.5079 3.62 6.62 4.5079 2.62 2.12 2.62 7.0825 3.6153 6.0426 3.9732 7.12 8.0597 2.12 5.5287 4.4871 8.2333 8.8257 6.0856 3.9302 7.4673 1.12 5.5504 4.4654 9.796 6.8749 7.0486 9.9391 9.6832 7.9882 5.9352 7.5955 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 25.0253 26.6726 25.7455 26.3333 27.3333 24.7945 17.3858 16.9009 18.5363 18.8788 15.3652 18.2351 17.4481 14.2488 15.0284 14.4041 16.5656 15.786 14.7274 19.8735 16.9585 17.4916 18.2729 18.671 14.4091 13.5334 13.5793 21.0288 20.1535 19.9995 19.9516 13.2637 12.3881 12.4339 14.6987 14.7446 15.6202 18.0053 17.6073 18.3885 19.8289 19.9644 20.9157 21.6023 22.2246 23.9846 23.8815 21.9794 22.6189 23.4582 23.8506 19.9277 19.6291 24.9663 21.7208 23.2167 21.7337 20.9524 20.5543 19.744 20.4442 20.9719 25.7554 24.8748 6.3453 6.1124 5.4226 3.4942 3.5034 6.9325 8.4377 9.1325 9.3662 8.2686 5 6.9525 4.81 5 7.24 4.43 3.31 7.24 2 1.81 2.93 3.0834 7.623 6.7788 6.542 3.0043 3.4055 10.3661 10.3785 7.2277 6.5374 7.952 1.645 1.645 8.7786 7.3179 3.81 2.6979 5.43 8.7083 4.74 0.81 3.3102 3.0733 8.43 2.31 9.2807 5.8624 4.1533 8.2302 10.0283 8.2236 7.4575 7.1562 9.8332 0 0.93 8.5708 6.1473 5.3526 5.7232 7.0622 7.9117 8.1288 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 25.4861 24.6105 24.5646 26.8015 27.279 26.5437 24.779 24.2929 28.4533 27.5233 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 6 5 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 5 5 5 8 5 8 6 5 6 8 6 6 5 6 5 3 8 8 8 6 8 8 8 8 5 6 6 8 8 6 6 6 5 8 8 1 1 2 2 48 48 52 52 54 54 56 56 58 58 65 65 66 66 74 75 76 77 78 80 81 81 84 89 91 93 95 98 99 104 107 110 110 112 114 115 118 120 121 124 124 125 126 128 129 130 131 132 134 135 136 137 138 139 140 141 143 144 145 151 153 153 154 155 156 157 158 161 164 165 168 171 174 175 179 180 186 191 194 190 192 193 195 98 112 156 167 163 167 171 176 176 177 190 191 193 194 79 208 209 83 5 4 84 89 91 94 93 94 102 104 232 110 12 112 114 115 118 119 119 15 13 125 132 135 13 50 20 16 146 139 22 142 24 19 16 142 27 150 25 28 152 19 154 157 158 51 163 161 162 162 53 37 172 174 177 57 59 40 63 192 195 1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 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 00000371F07FFE00600000000000000000000000000162C58B163C78D1A34000000058C1FE00001E04180800000F7CF5DF07BFFFF7CB9608AC03B7F77C0682F8ADF73AB809F9B5FF7CD99F7FFEE6FDFBBF75686FF613FFF9A7FFFDFFDFC1000340001A1000D28006940834A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-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-[(2R,3R,4S,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-4-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5S,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-5-[(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]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate 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-5-[(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]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;3-[[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-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-[[(2R,3R,4S,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]-4-thiazolyl]-oxomethyl]amino]propyl-dimethylsulfonium;(7S,9S)-7-[[(2R,4S,5S,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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>)-4-[[(2<I>S</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>R</I>,3<I>R</I>,4<I>S</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-4-carbonyl]amino]propyl-dimethylsulfanium;(7<I>S</I>,9<I>S</I>)-7-[(2<I>R</I>,4<I>S</I>,5<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-5-[(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]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>16,19</SUP>]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-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-[(2R,3R,4S,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-4-carbonyl]amino]propyl-dimethylsulfanium;(7S,9S)-7-[(2R,4S,5S,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-5-[(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]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,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-4-yl]carbonylamino]propyl-dimethyl-sulfanium;(7S,9S)-7-[(2R,4S,5S,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-5-[(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]-6-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(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-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-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-[(2R,3R,4S,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-4-carbonyl]amino]propyl-dimethyl-sulfonium;(7S,9S)-7-[(2R,4S,5S,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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C55H83N17O21S3.C46H58N4O9.C27H29NO11.C6H10N6O/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(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-8-42(54)23-28-24-45(40(52)57-6,36-30(17-21-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-16-15-31-34(35(32)56-5)48(4)38-44(31)19-22-50-20-12-18-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;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/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);10-16,18,28,37-39,47,54-55H,8-9,17,19-26H2,1-7H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3,11H,1-2H3,(H2,7,13)/p+1/b;;;10-6-/t21-,22+,23+,24-,25-,29-,30+,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 AQGAPDRYTMVBHY-YAQKJFNRSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2951.2083853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C134H181N28O42S3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2952.2 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(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(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(=CS6)C(=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N 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(C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.C[C@H]1[C@H]([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(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(=CS6)C(=O)NCCC[S+](C)C)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2950.2050304 207 34 33 1 1 1 0 0 4 -1