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30.8314 32.9191 18.8844 18.1898 18.6901 17.3008 22.1091 17.8011 19.92 17.1065 21.4145 20.5255 20.468 21.9148 19.2731 21.0258 23.1447 20.3312 16.3497 20.2737 16.6062 17.6895 23.6927 22.4978 19.5744 16.8005 23.4984 17.132 19.8309 20.9142 21.357 19.6937 20.9683 15.6066 20.0252 20.3567 24.5817 21.8572 22.0516 24.193 18.8313 22.7486 22.7053 25.0819 25.2763 15.2043 26.0091 18.4291 22.1754 23.6563 22.3145 14.4612 16.7718 25.6345 22.3963 26.8921 19.8093 17.6859 25.9435 19.9966 24.5835 25.5397 21.9791 23.0577 24.7282 22.6192 27.8702 25.053 25.7802 26.7916 23.6302 25.2205 24.8451 24.693 26.5482 28.4859 27.522 28.365 28.451 21.8312 27.6992 45.6538 44.6538 44.1538 26.2558 25.8791 25.1642 44.6538 45.9585 22.7564 44.349 46.1538 45.1538 44.1469 29.3809 21.9703 43.1123 28.0031 45.6538 25.6001 46.6538 26.7482 26.1987 42.5845 43.1053 26.1881 46.5449 29.7076 29.0141 45.1469 44.711 42.5556 46.1366 44.1831 43.0981 34.0333 35.5888 35.0749 33.5195 35.0541 34.0541 37.0987 38.0986 38.6086 38.1187 37.1187 35.5541 34.0295 33.5541 35.0541 34.0541 13.5699 13.0699 36.6288 33.1615 13.5699 14.5699 12.0699 11.5699 14.5699 35.5888 10.5699 33.5195 10.0699 10.5699 35.0749 34.0333 15.0699 16.0096 10.0699 35.6319 33.4764 16.1833 35.0966 34.0116 16.7757 15.4172 9.0699 17.746 14.8248 37.1418 14.9985 17.889 17.6331 15.9382 13.8851 18.8287 16.7042 16.1118 19.0023 17.2251 20.5344 19.942 18.2363 21.3005 16.4591 18.1648 21.1268 15.5194 23.0062 21.8929 23.9459 19.2782 19.4518 24.7119 20.3915 22.0086 21.6666 22.9698 24.3112 24.5869 24.9269 26.5328 27.5231 28.1388 29.7447 29.5036 4.9641 5.4641 4.9641 2.5981 1.732 1.732 0.866 27.2698 24.7698 22.7698 27.7698 27.7698 25.7698 21.7698 24.2698 24.2698 23.2698 23.2698 19.7698 30.1111 31.7584 30.8314 31.4191 32.4191 29.8803 18.9982 18.5133 20.1487 20.4912 16.9776 22.2229 21.738 19.8475 19.0605 23.3734 23.7159 20.2023 15.8612 16.6408 16.0165 18.178 17.3984 23.0722 22.2852 19.0859 19.8655 16.3398 19.2412 21.4027 20.6231 21.4859 18.5709 19.1041 19.8853 20.2834 16.0215 15.1458 15.1917 19.5645 24.7106 21.9413 22.6412 19.2462 18.3706 18.4164 23.3234 25.8659 21.7659 21.6119 21.564 14.8761 14.0005 14.0463 16.3111 16.357 17.2326 25.1504 25.1246 19.6177 19.2197 20.0009 18.1008 17.2252 17.271 25.2737 19.5358 19.5817 20.4573 21.4413 21.5768 22.5281 23.2147 23.837 24.3134 25.189 25.1431 25.597 25.4939 25.197 25.4659 26.326 27.0503 23.5918 24.2313 25.0706 25.463 26.7918 29.0733 28.8445 27.5918 28.1404 28.7734 29.0508 21.5401 21.2415 43.8086 43.7345 26.5787 25.4974 25.3316 23.3332 45.0788 24.8291 23.3461 22.5648 22.1667 43.7821 44.0398 46.6287 46.6287 44.7391 45.5685 29.7908 21.3564 22.0566 22.5843 42.5319 43.2278 27.4637 27.5826 26.1475 25.309 25.0527 46.6538 47.2738 46.6538 27.3678 26.4872 42.1086 42.1116 25.5984 26.3797 26.7777 30.3144 29.2029 45.1421 45.7669 45.1517 45.3309 47.3701 41.9356 45.6232 45.7051 44.4993 46.4698 35.8915 35.6586 34.9689 33.0405 33.0497 36.4787 37.9839 38.6788 38.9124 38.7386 36.4988 32.6296 12.9499 12.7599 37.1693 36.325 36.0883 32.5505 32.9517 12.9499 14.2599 39.9123 39.9247 12.3799 11.2599 15.1899 9.9499 9.7599 10.8799 38.3249 36.8641 32.2441 15.1776 14.4873 15.902 9.595 9.595 11.7599 32.8564 32.6195 13.3799 16.2909 12.6899 8.7599 35.4087 33.6996 16.3799 10.2599 17.2306 16.1801 17.9782 16.1735 14.7172 15.1061 36.6085 37.458 37.6751 17.7831 7.9499 8.8799 16.5208 14.0972 13.3025 13.6731 17.1027 17.1792 16.3057 14.3401 17.5264 16.6425 17.8378 17.7613 18.6348 21.7754 15.9842 20.8168 20.5442 22.3478 20.6983 19.6407 15.7315 14.9368 15.3074 23.3162 22.5313 17.8635 16.1578 24.5285 19.8982 19.3858 18.8318 19.3442 22.1942 21.1366 24.7022 23.6446 26.1266 25.7593 22.0133 25.1695 26.1494 26.7244 25.9854 27.3315 28.0705 28.3304 27.5913 30.2333 30.1264 29.2561 28.9288 29.7359 30.0785 5.5467 4.8564 5.939 5.939 3.6541 4.8564 5.5467 3.2087 2.8101 1.3335 2.1306 1.1215 1.52 1.2646 0.4675 26.9598 25.9598 27.2329 28.0798 28.3067 28.3067 28.0798 27.2329 21.1872 21.8775 24.5798 24.5798 22.9598 22.9598 21.5798 19.9598 20.3067 19.4598 19.2329 30.5719 29.6963 29.6504 31.8873 32.3649 31.6295 29.8648 29.3787 33.5391 32.6091 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 6 5 6 6 6 5 5 8 8 6 6 6 8 8 8 8 8 8 8 8 8 5 8 5 8 6 8 6 8 5 8 8 8 8 5 8 8 8 5 6 5 8 8 6 6 5 8 8 8 8 6 6 8 8 8 6 5 5 5 8 8 8 5 5 6 5 6 6 6 5 6 5 8 8 8 3 8 8 6 8 8 5 6 6 8 8 6 6 6 5 8 8 8 8 8 8 8 8 3 3 4 4 6 71 71 73 73 77 77 80 80 81 81 83 83 90 90 91 91 104 105 106 107 108 109 111 112 113 114 114 115 117 119 121 124 124 128 132 134 138 139 141 144 145 148 151 152 157 160 162 167 168 173 173 175 176 179 179 182 183 184 185 186 188 189 190 195 196 199 203 209 217 218 221 221 222 223 225 226 227 228 230 231 233 234 237 238 239 240 241 243 245 246 247 247 248 250 252 253 254 255 257 261 263 266 268 271 272 276 277 283 288 291 307 307 308 308 313 314 287 289 290 292 93 151 175 157 182 257 265 260 265 268 273 273 274 287 288 290 291 110 324 325 120 118 8 7 329 126 121 132 330 10 9 134 128 138 141 140 139 146 140 145 156 146 163 162 368 168 383 173 24 179 175 186 188 25 182 196 199 202 414 415 203 204 420 26 211 209 210 204 210 33 31 222 228 230 31 75 34 235 231 232 232 35 42 44 41 35 46 249 45 47 251 248 252 253 41 255 256 76 256 260 78 55 269 271 274 82 84 58 88 289 292 313 314 315 316 315 316 1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE026600000000000000000000000001E2C58B163C78F1E34000000078C1FE00001E06188820000F7FF5DF47BFFFF7EB9718AC43B7F7FC8682F8ADF73ABA19F9B5FF7CD99F7FFEE6FDFBFF75686FF613FFF9A7FFFFFFFFC1000340001A1000D28006940834A00180000C000000 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;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide;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;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]-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;(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;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphorinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;4-[(methylhydrazo)methyl]-N-propan-2-ylbenzamide 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;<I>N</I>,<I>N</I>-bis(2-chloroethyl)-2-oxo-1,3,2&lambda;<SUP>5</SUP>-oxazaphosphinan-2-amine;(5<I>Z</I>)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;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;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;4-[(2-methylhydrazinyl)methyl]-<I>N</I>-propan-2-ylbenzamide 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;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;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;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;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide 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;N,N-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lambda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;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;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;4-[(2-methylhydrazinyl)methyl]-N-propan-2-yl-benzamide 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;(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;bis(2-chloroethyl)-(2-keto-1,3,2lambda5-oxazaphosphorinan-2-yl)amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-quinone;N-isopropyl-4-[(N'-methylhydrazino)methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C55H83N17O21S3.C46H56N4O10.C46H58N4O9.C27H29NO11.C21H26O5.C12H19N3O.C7H15Cl2N2O2P.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;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;1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;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;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;5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3;4-7,9,13-14H,8H2,1-3H3,(H,15,16);1-7H2,(H,10,12);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-;2*28-,37-,38+,39+,42-,43+,44+,45-,46-;10-,13-,15-,17-,22+,27-;14-,15-,18+,19-,20-,21-;;;/m00000.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQZPZGGFHMWBJP-DSEABGJGSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4615.9670404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C220H297Cl2N37O60PS3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4618 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.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.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.CC(C)NC(=O)C1=CC=C(C=C1)CNNC.CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C.CN(C)NN=C1C(=NC=N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl 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.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.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.CC(C)NC(=O)C1=CC=C(C=C1)CNNC.C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1500 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4613.9603307 323 50 48 2 1 1 0 0 8 -1