56841832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 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149 149 150 152 152 152 153 153 155 155 157 157 157 158 158 158 159 159 159 160 160 160 162 162 163 163 163 164 164 165 165 165 168 168 169 171 171 172 174 174 174 175 175 175 176 176 177 177 177 178 178 178 179 179 179 180 180 180 181 182 184 164 167 169 170 172 176 177 178 75 91 73 199 83 96 83 85 98 87 91 97 111 97 102 231 115 119 118 121 119 124 118 126 116 256 117 257 122 131 120 259 123 260 125 261 127 262 130 131 134 290 135 147 155 312 154 156 161 56 166 173 183 70 77 81 72 79 87 93 107 221 101 104 106 128 135 263 129 136 264 130 133 266 132 136 131 270 271 139 154 291 142 150 147 149 292 150 151 153 159 301 56 154 160 151 302 303 156 163 311 161 320 321 162 322 323 166 324 325 167 168 170 171 173 174 328 64 179 180 65 347 181 181 184 182 184 183 349 350 70 72 74 76 71 185 75 78 80 73 186 75 83 77 187 188 189 79 84 190 191 86 192 193 85 82 194 82 195 196 197 89 198 88 200 201 202 203 89 90 204 92 93 97 94 95 205 206 99 207 208 209 100 101 210 211 212 213 214 215 216 103 105 102 217 218 219 220 104 108 106 222 223 224 225 107 109 226 227 110 112 228 229 113 230 114 232 233 234 235 236 237 238 114 239 240 116 118 241 117 242 121 243 244 120 245 122 246 125 247 123 248 124 249 127 250 251 252 128 129 253 254 255 130 258 132 265 134 138 267 137 268 142 269 146 147 272 273 274 275 140 141 276 143 277 278 144 279 280 148 145 281 282 145 283 284 285 286 287 288 289 151 152 155 156 293 153 294 295 296 157 297 158 298 161 299 300 304 305 306 162 307 308 164 309 310 166 313 165 314 315 316 317 167 318 319 169 170 326 172 173 327 175 329 330 176 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 182 183 348 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 69 70 72 74 76 1 1 70 39 71 69 185 2 1 71 70 75 78 80 1 1 72 40 73 69 186 2 1 73 6 72 75 83 1 1 75 5 73 71 189 2 1 90 88 92 93 97 1 1 95 92 101 100 210 2 1 102 14 100 104 108 1 1 115 15 116 118 241 1 1 116 19 117 115 242 2 1 117 20 116 121 243 1 1 118 16 18 115 244 1 1 119 15 17 120 245 1 1 120 22 119 122 246 1 1 121 16 125 117 247 2 1 122 21 123 120 248 2 1 123 23 122 124 249 1 1 124 17 123 127 250 1 1 126 18 128 129 253 3 1 128 43 126 130 258 1 1 133 45 134 138 267 1 1 134 28 137 133 268 2 1 137 134 147 146 272 2 1 149 50 155 156 293 1 1 153 52 157 150 297 2 1 155 31 149 158 298 1 1 162 58 159 166 313 1 1 65 -1 64 181 182 66 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 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23.4204 22.0238 21.0577 24.3715 24.1716 21.6103 24.0547 22.2317 25.377 24.9014 26.0464 23.0197 25.7473 21.3695 24.0191 20.6313 26.7896 21.169 19.6415 19.8793 27.7406 20.1864 19.4175 3.2087 2.3426 1.4766 3.2087 4.0747 4.9407 1.4766 4.9407 4.0747 3.2087 0.6106 4.4167 2.3426 5.4015 3.7739 6.0443 5.8067 4.0158 7.6719 8.6567 5.1007 2.4017 8.9987 7.3299 22.5137 21.6476 23.3797 5.4428 21.6476 23.3797 22.5137 8.3559 9.9835 6.4276 11.3104 5.142 6.7696 7.0704 4.4992 23.3797 11.9531 11.6524 3.5144 11.6111 4.1984 24.2457 2.8716 4.5405 12.9792 24.2457 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 20.5046 21.0398 23.893 24.702 24.702 25.202 19.643 22.2768 20.7223 19.9049 21.7153 18.4694 18.1201 20.8853 21.051 19.7607 17.9842 17.8185 18.2399 19.9724 22.8142 19.3737 19.4196 20.2952 23.2934 21.0127 23.0331 23.7731 20.597 20.6429 21.5185 24.8948 23.7567 24.6324 24.5865 24.5155 24.4696 23.594 25.1666 25.9115 25.3109 25.4648 20.4149 23.2181 22.5139 26.3634 25.7923 24.5487 23.8621 26.301 27.0806 21.6341 27.1264 19.1859 19.5882 19.3319 20.1704 27.9322 28.3303 27.549 20.0593 18.827 3.2087 1.8057 0.9397 3.2087 4.6116 5.4776 1.4766 5.4776 4.6116 2.6717 0 0.3985 3.8061 1.9441 2.7412 1.8057 0.0736 6.0121 5.8067 3.5378 0.0736 0.9397 6.3541 2.4478 4.5907 7.2412 7.0613 9.2673 1.8002 6.6728 7.2097 8.3881 6.7473 7.1178 7.9125 23.0506 21.4356 21.0371 23.9903 23.5917 21.0371 21.4356 23.5917 23.9903 22.1151 22.9122 8.8309 7.9574 7.881 9.9101 21.9767 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 24.4578 24.8563 13.0357 13.3365 4.7525 12.9792 12.3686 24.0337 23.6351 13.964 14.5746 1.4883 1.6748 5.7373 5.9238 3.8412 4.8503 15.8162 14.3554 13.1081 11.1556 11.4541 12.4741 12.1755 10.5067 10.8053 10.8293 9.959 10.0658 12.395 12.7376 11.9305 20.0897 20.0438 20.9194 21.6463 20.9109 20.4334 22.3277 25.5664 25.568 26.105 6.975 15.7315 18.8222 24.1934 11.2148 13.1695 12.5004 11.5223 15.8198 13.7953 10.0559 17.9043 16.375 18.6919 8.1343 10.1343 6.6343 10.1343 7.1343 8.1343 5.1343 7.1343 4.1343 11.1343 5.6343 9.5419 3.6343 9.2968 13.7194 10.4101 11.6971 3.475 13.9953 17.8969 6.475 19.6027 19.6167 27.6919 13.4435 14.4441 18.6255 19.6166 12.1873 11.7703 10.6552 13.3402 3.6343 3.475 14.6591 12.1159 15.7724 17.3045 4.975 15.18 13.4029 5.475 16.7836 19.1839 20.716 16.2849 18.3762 20.9815 25.553 25.244 25.9132 24.6531 25.6041 27.6919 13.9438 13.2492 12.3602 13.7495 12.8605 14.9794 12.1659 15.5274 14.3325 11.4092 15.3331 11.6656 12.7489 11.8599 12.1914 16.4164 16.0277 10.666 14.5833 16.9167 17.111 17.8439 10.2638 17.4692 18.7268 9.5206 17.7783 11.8313 17.3744 16.5629 19.7049 17.6149 18.6263 18.3829 20.3206 19.3568 20.1998 20.2857 19.534 17.7138 21.2156 19.8379 17.4348 18.0228 21.5423 20.8488 8.6343 8.1343 8.6343 9.6343 7.1343 6.6343 9.6343 5.6343 5.1343 5.6343 10.1343 11.074 5.1343 11.2476 11.84 10.4816 4.1343 12.8103 9.8892 10.0628 12.9534 12.6975 11.0025 8.9495 2.475 1.975 1.975 13.8931 0.9749 0.9749 0.4749 11.7686 11.1762 14.0667 12.2895 15.5988 15.0064 13.3007 16.3648 3.975 11.5235 13.2292 16.1912 10.5838 18.0706 5.475 16.9572 19.0103 14.3426 6.475 14.5162 19.7763 15.4559 17.0729 16.7309 18.0342 19.3756 19.6513 19.9913 21.5972 22.5875 23.2031 24.8091 24.568 24.8839 26.5312 25.6041 26.1919 27.1919 24.6531 14.0576 13.5728 15.2081 15.5506 12.037 14.907 14.12 10.9206 11.7002 11.0759 13.2375 12.4578 11.3992 16.5453 13.776 11.0809 10.2053 10.2512 15.1581 17.7007 16.9852 16.9593 9.9355 9.0599 9.1058 17.1084 11.3705 11.4164 12.292 16.1481 17.0237 16.9778 17.0317 17.3007 18.1608 18.885 18.6266 20.908 20.6792 19.4265 19.9751 20.6081 20.8855 17.3321 17.1664 21.6255 19.2984 19.4173 17.9823 17.1438 16.8874 17.4331 18.2144 18.6125 22.1492 21.0376 8.0143 7.8243 8.9443 10.2543 7.4443 6.3243 10.2543 5.9443 4.8243 5.9443 10.242 9.5517 10.9663 4.6593 4.6593 6.8243 8.4443 11.3553 7.7543 3.8243 11.4443 5.3243 12.295 11.2445 13.0426 11.2378 9.7815 10.1705 12.8474 3.0143 3.9443 10.8949 9.1616 8.3669 8.7374 2.7849 2.5576 1.8673 1.8673 2.5576 1.0826 0.3923 0.3923 1.0826 0 0 12.1671 12.2435 11.37 9.4044 3.785 12.5908 11.7069 12.9021 12.8257 13.6992 16.4725 11.0485 15.8812 15.6086 17.4122 15.7627 14.7051 10.7958 10.0012 10.3717 18.3806 17.5956 4.8923 5.5826 12.9279 11.2222 19.5929 14.9626 14.4502 7.0576 6.3673 13.8962 14.4085 17.2585 16.201 19.7665 18.709 21.191 20.8237 17.0776 20.2339 21.2138 21.7888 21.0498 22.3959 23.1349 23.3947 22.6557 25.2976 25.1908 24.3205 23.9932 24.8003 25.1429 25.3447 24.469 24.4232 26.6601 27.1376 26.4023 24.6376 24.1515 28.3119 27.3819 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 6 8 5 8 8 8 8 8 8 5 5 6 5 6 6 6 5 6 5 3 6 8 5 6 6 8 8 6 6 6 5 8 8 2 2 3 3 41 41 44 44 46 46 49 49 51 51 60 60 61 61 69 70 71 72 73 75 76 76 79 84 85 88 90 93 95 99 102 105 105 107 109 110 113 115 116 117 118 119 120 121 122 123 124 126 128 129 133 134 137 142 148 149 153 155 162 168 171 167 169 170 172 93 107 129 136 132 136 142 150 150 151 167 168 170 171 74 185 78 186 6 5 79 84 85 89 88 89 97 99 210 105 14 107 109 110 113 114 114 15 19 20 18 15 22 125 21 23 127 18 43 132 45 28 146 148 151 50 52 31 58 169 172 1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00640000000000000000000000000162C58B163C78D1A2000000005881FE00001E061C0800000F7FF5DF47BFFFF7CB9608AD0337F7FC0682F8ADF73AB81FF9B5FD7CD99F7EFEE4FDFBFF75287FF613FFE9A7FEF9FF9FC0000140000A1000D08006840814A000000000000000 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;1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea;(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]-8-formyl-10-hydroxy-6-methoxy-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]-8-formyl-10-hydroxy-6-methoxy-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;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;(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;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;(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]-8-formyl-10-hydroxy-6-methoxy-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;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;(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]-8-formyl-10-hydroxy-6-methoxy-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;1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea;(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]-8-methanoyl-6-methoxy-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-8-formyl-10-hydroxy-6-methoxy-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;1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C55H83N17O21S3.C46H56N4O10.C9H16ClN3O2.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;1-7-42(55)22-28-23-45(40(53)58-5,36-30(16-20-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-15-14-31-34(35(32)57-4)50(26-51)38-44(31)18-21-49-19-11-17-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8;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);9-15,17,26,28,37-39,47,55-56H,7-8,16,18-25H2,1-6H3;8H,1-7H2,(H,11,14);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-;;/m00../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JCBQBSPAWOZRAI-QYLRLOLISA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2655.1066935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C116H166ClN30O34S3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2656.4 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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)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.C1CCC(CC1)NC(=O)N(CCCl)N=O 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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)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.C1CCC(CC1)NC(=O)N(CCCl)N=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2654.1033387 184 28 27 1 1 1 0 0 4 -1