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19.7002 21.5925 36.2639 41.6967 14.4506 16.1597 54.0754 13.7815 59.1492 8.7207 65.8094 59.8085 9.6572 7.0116 29.7188 35.9684 24.17 23.5149 33.8857 16.5962 20.7002 48.3408 50.6542 22.4015 36.3685 42.5058 13.7815 16.2642 55.0699 14.4506 59.8923 8.8253 66.4675 60.3963 6.3425 10.1572 67.7146 67.2106 67.1268 9.1572 15.576 14.5978 68.6656 68.6656 16.076 15.4068 31.271 35.4684 26.7472 21.2936 36.107 20.2002 46.8514 23.4893 17.0962 38.8411 43.5935 50.4224 16.0028 18.7369 54.838 16.0028 57.8219 11.2979 8.5638 62.1563 66.1268 9.6572 65.1403 65.1323 66.5335 20.0421 13.8547 19.373 66.1268 65.7904 20.9557 20.8511 18.3785 64.4631 61.8888 28.5599 36.1495 22.4379 24.9162 32.4845 20.8813 15.0139 52.1542 50.0729 23.2675 34.6743 41.6397 12.1992 15.729 56.5699 14.9859 61.5396 8.29 59.1091 4.7602 61.4821 30.2541 37.5507 23.304 25.0972 32.3034 22.2825 16.4152 50.6542 49.2069 21.5355 35.8332 43.3718 12.3802 14.57 55.0699 13.2917 61.1795 61.1457 7.131 60.7564 68.8579 4.9413 7.5749 60.2796 68.4978 8.9762 69.3701 70.3882 14.8716 16.5658 21.8557 22.8339 23.3339 28.3519 36.7372 21.5719 25.9107 31.49 21.469 14.4261 52.6542 50.9389 23.2675 33.9311 41.6397 11.2047 14.9859 57.0699 22.6648 14.7779 65.0859 62.5178 7.5469 58.8001 3.7657 66.8085 61.9821 69.8361 21.1126 6.9872 22.5453 21.3864 70.1791 29.0951 37.7318 21.5719 26.4985 30.9022 22.4636 52.1542 14.8329 50.9389 22.4015 34.139 42.5058 10.7979 14.0348 56.5699 13.8269 62.8268 6.5958 59.4692 15.0795 3.359 70.1451 7.3939 71.0927 16.0306 65.1904 23.2885 66.104 59.2616 58.5571 23.0806 22.1295 23.8237 58.348 57.539 22.3374 23.2885 28.9305 34.5624 24.8625 21.9647 35.9884 18.3436 46.4205 48.97 18.9528 21.2891 36.6957 42.2872 15.8841 16.5914 53.3857 13.6623 58.2507 10.2331 60.8347 31.1067 36.0208 25.9748 22.1973 35.2034 16.5438 47.6483 20.7526 50.8966 23.5139 38.1843 43.6181 15.0992 18.0801 7.8927 55.3123 15.8385 58.7133 10.6411 61.8998 7.6602 65.569 28.5481 28.6348 34.362 35.0332 10.9047 24.2097 23.6545 22.5358 23.3474 34.0533 34.8649 17.5314 18.2027 46.9257 47.7373 49.6597 49.0431 19.0938 19.765 21.2825 21.0261 35.6575 36.0724 41.3867 41.1303 13.949 14.7606 15.5533 15.9681 53.4588 54.0754 13.2799 13.3666 58.7848 59.6099 8.1143 8.5291 66.0316 59.3477 59.3477 9.1048 6.51 7.3216 30.2007 36.5808 23.65 23.8526 33.5481 16.8777 20.4187 48.8608 50.3166 21.8491 35.7897 43.0582 13.4438 15.6854 55.6891 13.8517 60.2825 8.9857 66.1031 66.9282 60.8347 6.0048 10.0924 10.7637 67.1022 67.3711 66.8453 8.5449 16.1951 14.019 68.7945 69.2822 68.5686 16.4908 16.5775 14.925 31.5621 30.7824 35.2564 34.8578 27.3488 26.7039 21.7822 21.0026 36.4356 36.6819 19.9881 19.5896 46.4207 46.3374 22.932 23.6602 17.7068 17.3083 38.6702 39.3984 43.0363 43.7644 49.8039 50.2724 16.3313 16.5776 18.566 19.2942 54.688 54.2195 16.2939 15.5142 57.2745 57.4402 11.127 11.8552 8.8924 9.1387 61.7104 62.503 65.7891 10.2678 9.8693 64.5928 64.7585 64.5334 67.0705 66.898 20.524 19.0353 14.3432 13.5636 65.5442 66.2345 65.2704 21.1473 21.5621 20.6907 18.4217 17.7769 64.2309 64.9889 62.0493 28.0991 35.5329 22.4379 24.5518 32.8489 20.2646 14.7617 52.4642 50.0729 23.8045 34.5454 41.1028 12.4514 16.3187 56.8799 15.5755 61.348 8.8797 58.6942 5.0124 61.1444 60.7812 61.6064 68.6663 7.3228 59.7978 68.8037 14.2819 21.2769 23.453 32.4877 28.8194 37.6444 19.7562 25.8158 20.077 49.6804 37.9178 45.9201 40.8205 19.6483 17.5402 17.0156 52.4805 16.4214 56.225 12.4832 58.3115 9.5766 10.1012 64.2145 23.7487 23.8355 27.7623 36.4851 21.035 26.1629 31.2378 21.2169 53.2742 13.8095 51.4758 23.8045 33.3415 22.1829 41.1028 10.8402 15.1148 57.6899 15.2387 64.5195 62.9326 7.6758 58.1936 3.4013 13.436 62.0897 61.3995 65.6298 70.2509 20.5377 20.784 6.3706 22.6742 70.1143 14.6188 16.3063 64.7238 64.6888 23.8781 59.7632 20.0998 23.8572 62.096 28.2975 29.3479 38.0674 38.9362 20.1689 20.7059 27.7452 27.8574 29.6555 29.5432 22.7992 23.6679 53.2742 52.3442 14.4973 13.6285 52.3419 51.8049 21.8646 22.9385 32.8062 33.5248 41.9688 43.0427 9.5512 9.439 12.702 13.4206 57.6899 56.7599 13.0293 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444 507 445 508 446 509 448 510 449 511 451 513 454 514 455 515 457 516 459 517 524 525 485 520 491 523 522 527 525 529 78 79 80 81 82 83 85 84 90 87 86 88 89 91 92 93 94 95 97 374 375 376 377 378 382 380 379 381 385 383 384 386 387 98 388 389 390 391 393 392 99 100 396 395 194 195 196 197 198 200 199 201 202 203 204 205 206 207 208 209 210 211 212 213 101 214 402 215 122 400 216 217 128 407 130 406 218 219 155 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 479 481 482 483 484 486 487 489 220 492 512 488 186 493 494 495 496 497 498 500 499 501 502 503 504 505 506 507 245 508 518 509 510 511 513 514 515 519 516 517 520 523 526 528 527 529 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 164 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A800226674008000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNWFOPSBFKIBLW-NEWJRSEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -17.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 8466.7283853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C252H337N84O139P27S27 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 8469 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3850 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 8462.7258798 529 84 82 2 0 0 0 0 1 -1