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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 7 8 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 41 41 41 42 42 42 43 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 53 53 53 54 54 54 55 55 55 56 56 57 57 57 58 58 58 59 59 60 60 60 61 61 62 62 63 63 64 64 65 65 66 66 66 67 67 67 68 68 68 69 69 70 70 70 71 71 74 74 75 75 78 78 78 79 79 80 80 80 81 81 81 82 82 82 83 83 84 84 85 85 86 86 88 90 90 90 90 91 91 91 92 92 92 93 93 94 94 94 95 96 96 96 97 97 97 98 98 99 99 99 100 100 101 101 102 102 102 103 103 103 103 104 104 105 105 105 106 106 106 107 107 107 108 108 109 109 110 110 110 111 111 111 112 112 114 114 115 115 116 116 116 117 117 118 119 119 119 120 120 121 121 121 122 122 122 123 123 123 124 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1 1 1 1 1 1 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 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 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40 41 53 42 184 2 1 41 40 49 50 66 1 1 42 40 46 58 185 1 1 43 44 57 45 186 2 1 44 43 55 54 67 2 1 45 43 47 60 187 1 1 46 42 48 52 188 1 1 47 45 51 56 189 1 1 48 46 61 68 69 1 1 49 41 72 59 190 2 1 51 47 63 70 71 1 1 55 44 73 62 199 2 1 61 26 48 64 210 1 1 63 27 51 65 213 1 1 103 105 106 108 113 3 1 119 12 123 128 290 3 1 162 1 167 163 345 2 1 163 22 164 162 347 2 1 98 93 262 100 266 101 2 1 101 100 102 104 270 112 2 1 112 104 284 117 289 132 2 1 132 117 135 136 314 147 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 4.5288 21.0874 21.1639 19.6753 17.0803 18.4925 17.0039 31.7025 16.8162 25.7204 10.8341 35.3974 11.066 12.798 33.6179 20.298 21.298 16.9735 25.7576 25.7576 18.7056 2.12 2.9304 1.0599 2.12 27.5279 12.6417 33.3488 18.4625 15.798 32.7518 31.0198 10.798 29.2877 30.1538 18.7056 29.2877 4.5288 4.2408 31.1134 31.1134 30.2474 16.2272 16.2272 15.3611 29.3814 14.4951 28.4714 32.0597 30.2474 13.5851 29.3814 32.0597 15.3611 17.1734 14.4951 17.1734 30.2635 32.6433 15.3772 28.4634 17.757 13.5771 29.3654 14.4792 31.1134 16.2272 28.4791 27.5446 13.5928 12.6583 32.3703 17.484 26.5967 11.7104 26.5883 11.702 33.6595 18.7732 33.9701 34.61 32.709 19.7517 18.1054 18.416 20.0624 20.4196 19.3945 17.7482 13.5094 13.5094 14.3754 14.3754 15.2415 15.2415 12.5094 13.0094 14.3754 16.1075 15.2415 15.2415 14.3754 12.798 16.1075 12.798 13.798 14.298 12.798 15.298 13.664 11.932 16.1075 11.798 11.932 13.664 16.798 16.9735 11.932 34.4839 13.664 31.8858 32.7518 34.5884 15.298 12.798 31.0198 31.8858 33.6179 17.298 35.5666 36.0666 16.9735 18.298 30.1538 16.1075 17.8395 18.798 18.798 10.1999 13.664 19.798 28.4217 19.798 29.2877 28.4217 20.298 17.8395 27.5278 27.5278 26.6217 26.6217 21.298 18.7056 21.798 19.5716 17.8395 25.7615 24.8897 19.5716 17.8395 18.7056 3.5539 3.12 3.5539 4.7513 5.3106 2.9304 5.3106 4.0183 6.2046 6.2046 1.9416 3.2957 7.1106 7.1106 1.3181 2.6722 3.5078 5.1964 1.6834 1.62 0.62 1.4253 31.2034 30.9868 16.3171 16.1005 30.1175 15.2312 32.6722 30.6459 29.8489 29.1693 28.7708 15.7597 14.9626 31.8086 32.597 17.7859 14.2831 13.8845 16.9223 17.7108 30.4815 30.8726 33.1041 33.1041 15.5952 15.9863 28.4666 18.2179 18.2179 13.5803 28.9681 29.7664 14.0818 14.8801 31.7334 31.1134 30.4934 16.8472 16.2272 15.6072 29.0991 28.4839 27.8591 27.5565 14.2128 13.5976 12.9728 12.6702 27.5303 12.644 26.0634 11.1771 33.7629 18.8766 34.5595 34.1628 33.3808 34.4174 35.1993 34.8026 32.9016 32.1196 32.5164 17.4987 20.669 19.5871 12.8988 13.2974 13.9769 14.774 15.4535 15.852 12.5094 11.8894 12.5094 13.5463 12.6994 12.4725 13.8385 16.4175 16.6444 15.7975 15.7784 14.6854 13.8385 14.0654 16.6444 12.798 13.6903 14.3806 14.4057 13.7154 15.1903 15.8806 13.974 14.201 13.354 12.242 11.395 11.622 15.5705 11.395 14.201 16.6903 17.3806 17.5104 34.5163 14.201 32.2843 31.4873 32.9639 33.3624 33.9684 34.5236 15.8349 14.988 14.7611 30.8077 30.4092 31.4873 32.2843 17.4057 16.7154 35.375 36.133 36.5682 36.4814 16.4175 15.5705 15.7975 18.3765 18.488 18.488 10.5099 9.663 9.8899 13.354 14.201 13.974 20.108 27.5349 27.5349 19.2425 29.8247 28.7508 21.298 21.918 21.298 22.3349 22.108 21.2611 20.1085 17.3026 26.3815 25.7639 25.1415 25.1976 24.3515 24.5817 20.1085 17.3026 3.7587 19.2425 2.7901 5.3226 5.0877 3.447 3.6819 6.1974 6.1974 1.715 3.9088 7.6464 7.6464 0.705 2.8988 3.9295 3.0533 3.086 5.3791 5.7888 5.0136 0.62 0 0.62 0.8481 1.6518 2.0024 17.5354 4.8478 6.2599 4.9242 9.3136 9.2371 7.9014 24.1309 5.7177 19.079 0.6658 15.3033 13.3671 12.3671 16.3966 17.2331 18.9652 32.3597 13.9207 11.8724 36.3597 18.6589 20.3417 14.6306 20.391 19.0331 0.62 23.5928 5.1796 18.0992 14.8966 13.8966 16.3671 13.8966 12.3966 32.3597 10.8966 19.7824 22.4124 21.1313 22.1313 20.6313 2.7182 3.7182 2.2182 21.1313 2.7182 20.6245 22.4361 22.6313 2.2113 22.1313 20.8266 4.2182 4.0229 3.7182 2.4134 19.5898 21.6313 1.1767 19.5829 3.2182 1.1697 19.0621 0.6489 23.1313 4.7182 21.6244 21.1886 3.2113 2.7754 23.3866 4.9734 20.6606 2.2475 19.5756 1.1625 24.5433 6.1302 25.4938 24.2326 24.854 6.3364 6.8745 7.825 7.2869 5.5921 8.0312 8.5693 24.3597 23.3597 22.8597 24.8597 23.3597 24.3597 24.3597 25.2257 25.8597 24.8597 26.3597 27.3597 27.8597 16.3671 27.8597 17.3671 16.3671 17.2331 15.3671 17.2331 17.8671 17.8671 28.8597 16.3671 14.8671 14.8671 18.0992 29.3597 13.8671 14.8966 13.8671 15.3966 13.8966 13.902 18.9652 13.3671 14.8966 13.3966 15.3966 18.9652 13.6941 14.5601 30.3597 18.9652 13.3966 30.8597 30.8597 18.0992 19.8312 13.8671 11.8671 18.0992 13.3966 19.8312 11.8966 12.3966 18.9652 31.8597 13.9312 11.8619 13.4174 12.3757 17.2331 33.3597 19.8312 33.8597 33.8597 14.9207 12.3691 34.8597 34.8597 35.3597 17.7579 18.6589 19.5599 20.7573 19.1589 16.9761 18.1589 21.4375 19.6936 17.6243 17.1252 16.0452 19.1797 18.1381 16.3433 15.2634 23.0926 22.7072 15.4125 19.5249 19.5249 13.6997 20.2861 20.212 1.8729 1.7988 21.5563 3.1432 22.5322 23.1063 23.1063 22.7139 22.0237 4.6931 4.6931 20.2597 20.5174 4.1191 4.3008 3.6105 1.8465 2.1042 19.0094 19.7053 21.2166 22.046 0.5963 1.2922 18.7329 2.8034 3.6329 0.3197 18.5861 18.5892 0.1729 0.176 23.1313 23.7513 23.1313 4.7182 5.3382 4.7182 21.6197 22.2444 21.6292 21.8084 3.2065 3.8313 3.2161 3.3953 18.4132 0 20.9768 2.5636 23.1313 4.7182 25.3012 26.0832 25.6864 23.6433 24.04 24.822 25.4433 25.0466 24.2647 6.7466 7.4148 8.6205 23.4674 22.7771 22.3848 22.3848 22.7771 23.4674 24.9797 24.3597 23.7397 25.5357 25.7627 24.9157 26.1697 24.3228 25.1697 25.3966 26.0497 28.3966 28.1697 27.3228 27.5497 17.9871 15.7565 16.1551 17.8437 17.4452 16.6226 17.0211 17.3302 18.1771 18.4041 18.4041 18.1771 17.3302 29.1697 15.1771 15.1771 17.4886 17.8871 29.0497 15.5157 13.5571 15.8715 15.8715 13.3139 14.0042 13.902 13.2854 19.2752 19.5021 18.6552 15.4792 14.7889 12.9216 12.9216 19.5758 19.1772 13.1045 13.4419 14.1957 15.0209 31.3966 31.1697 30.3228 30.5497 17.5622 20.3682 14.4041 14.1771 13.3302 11.3302 11.5571 12.4041 20.3682 14.5512 11.2419 32.0497 10.5866 10.5866 16.6131 17.2331 17.8531 19.5212 20.3682 20.1412 33.5497 33.5497 14.9183 15.5407 14.9231 12.9072 12.677 11.8309 35.1697 35.1697 17.1727 36.6697 19.1839 20.5165 21.2782 21.6783 20.9167 20.3135 17.0043 17.7023 15.9528 19.4918 17.826 16.4357 14.6863 23.5471 23.5143 22.6381 22.1147 22.8899 23.2996 20.1449 19.5249 18.9049 13.4732 13.1226 13.9263 8 8 8 8 6 5 5 6 5 5 6 6 5 5 5 5 6 6 8 8 8 8 8 8 3 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 34 34 35 35 40 41 42 43 44 45 46 47 48 49 51 55 61 63 79 79 83 84 85 86 103 108 108 114 115 118 119 120 133 133 137 138 141 142 142 143 144 145 148 149 150 153 153 155 156 159 160 162 163 166 166 167 167 168 170 171 172 173 174 176 177 134 142 134 144 184 66 185 186 67 187 188 189 68 72 70 73 210 213 83 84 86 85 88 88 106 114 115 118 120 125 128 125 137 138 141 143 146 145 148 146 145 149 150 151 151 155 156 159 160 161 161 167 22 168 170 172 173 171 174 175 176 177 175 180 180 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFFC04000000000000000000000000001A30400003C78C1830580000060F1F400001F04100800000FBCE5DE16B3FFF7C81608B80727F27C02828829212AB00998BD7EECD88FEEB2E6F9DF97742A6ED61BFAF9AFB8DCF38FE040014200024100D080068400248201000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-tetrahydrofuran-2-yl-methanone;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile;[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;acetic acid [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester;[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-(2-oxolanyl)methanone;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,3<I>a</I><I>S</I>,3<I>b</I><I>S</I>,5<I>a</I><I>R</I>,9<I>a</I><I>R</I>,9<I>b</I><I>S</I>,11<I>a</I><I>S</I>)-<I>N</I>-[2,5-bis(trifluoromethyl)phenyl]-9<I>a</I>,11<I>a</I>-dimethyl-7-oxo-1,2,3,3<I>a</I>,3<I>b</I>,4,5,5<I>a</I>,6,9<I>b</I>,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1<I>S</I>,3<I>a</I><I>S</I>,3<I>b</I><I>S</I>,5<I>a</I><I>R</I>,9<I>a</I><I>R</I>,9<I>b</I><I>S</I>,11<I>a</I><I>S</I>)-<I>N</I>-<I>tert</I>-butyl-9<I>a</I>,11<I>a</I>-dimethyl-7-oxo-1,2,3,3<I>a</I>,3<I>b</I>,4,5,5<I>a</I>,6,9<I>b</I>,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;[(2<I>S</I>,3<I>S</I>)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-<I>N</I>-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxidanylidene-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxidanylidene-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile;[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-keto-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-7-keto-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide;acetic acid [(2S,3S)-5-[2-(dimethylamino)ethyl]-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester;[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-(tetrahydrofuryl)methanone;2-(3,4-dimethoxyphenyl)-5-[homoveratryl(methyl)amino]-2-isopropyl-valeronitrile;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H30F6N2O2.C27H38N2O4.C26H33NO2.C23H36N2O2.C22H26N2O4S.C19H25N5O4/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33;1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22;1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4;1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36);9-12,17-18,20H,8,13-16H2,1-7H3;6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29);11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27);5-12,20-21H,13-14H2,1-4H3;10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/b;;9-6+,16-11+,19-8+,20-18+;;;/t15-,16-,17-,19+,21+,24-,25+;;;14-,15-,16-,17+,18+,22-,23+;20-,21+;/m0..01./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DEJVGZJNTCMVOT-UXFOXZPRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2548.38845018 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C144H188F6N14O18S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2549.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C.CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C.CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C.COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C.CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C.COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2547.38509535 183 18 16 2 4 4 0 0 6 -1