54759694 -OEChem-11101914543D 82 85 0 1 0 0 0 0 0999 V2000 2.4276 0.6971 1.1373 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.3900 -0.5568 1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -3.4480 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -1.7349 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -0.5532 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -4.5245 -1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 1.7822 0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 1.1779 2.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0779 -0.8278 0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 0.5948 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 1.2206 0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 0.3504 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -1.9812 2.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.2269 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 2.2632 -0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2910 4.4583 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -1.1390 -0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4414 -2.1828 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7232 -0.5168 0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6210 -1.6185 0.5357 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0827 -0.1258 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 0.9154 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -1.0549 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 -1.3387 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 2.0904 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 2.5720 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -4.5525 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 3.1409 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -5.8169 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 3.1156 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -6.3134 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -6.8922 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 0.9186 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -0.5292 0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9433 2.9803 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -2.0205 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 -0.1685 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 3.5307 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 3.6506 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -0.5807 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 4.7515 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 4.8716 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 5.4220 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 -1.5760 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 -0.6781 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -2.3082 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 -2.3661 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 0.4681 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -0.6422 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 0.5631 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 -0.2586 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -1.8401 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 -1.0321 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 2.1878 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 4.1917 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -5.5757 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 -6.5552 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -5.5469 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -7.2101 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -7.1986 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -7.7805 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -6.5220 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 0.2645 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -0.1291 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.2376 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 5.1339 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1970 4.8154 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -2.2900 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -2.6112 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -2.3363 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 3.0125 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 3.2575 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3563 0.4383 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 5.1802 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 5.3945 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 6.3727 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -2.6053 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 -1.6695 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4267 -0.4863 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 -1.4279 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2951 0.0453 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -1.4767 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 53 1 0 0 0 0 5 23 1 0 0 0 0 6 27 2 0 0 0 0 7 35 1 0 0 0 0 9 37 1 0 0 0 0 9 40 1 0 0 0 0 10 37 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 26 1 0 0 0 0 12 33 2 0 0 0 0 13 24 3 0 0 0 0 14 34 1 0 0 0 0 14 64 1 0 0 0 0 15 30 2 0 0 0 0 15 33 1 0 0 0 0 16 30 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 65 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 38 41 1 0 0 0 0 38 71 1 0 0 0 0 39 42 2 0 0 0 0 39 72 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 73 1 0 0 0 0 41 43 2 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 80 1 0 0 0 0 44 82 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 45 81 1 0 0 0 0 M END > DB15222 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YAAQYJCOIFNMKX-RSTNYOGXSA-N/SDF?record_type=3d > CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3N2N=CN=C3N)[C@](C)(O)[C@@H]1OC(=O)C(C)C)OC1=CC=CC=C1 > InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45-/m0/s1 > YAAQYJCOIFNMKX-RSTNYOGXSA-N > C29H37N6O9P > 644.622 > 644.235963793 > 12 > 82 > 63.48181691904461 > 0 > 3 > 0 > 0 > propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-4-hydroxy-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate > 2.09 > 2.463254145333334 > -3.62 > 1 > 4 > 2 > 12.403378379409082 > 11.80136686570788 > 8.351513941578245 > 215.60999999999999 > 181.63590000000002 > 14 > 0 > 1.55e-01 g/l > [(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid > 0 $$$$