141649565 -OEChem-09112312583D 66 68 0 1 0 0 0 0 0999 V2000 -8.4959 -1.1522 -1.5164 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -0.8576 0.9856 P 0 0 1 0 0 0 0 0 0 0 0 0 2.2488 -2.2603 1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -4.1580 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -1.7217 1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 3.3741 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -2.0260 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 -0.1747 2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 -2.8004 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.5205 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -1.6412 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 0.1080 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -0.6391 -0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 1.5758 -1.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -2.7418 0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2693 -3.2630 0.7082 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9556 -3.5357 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -2.5936 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 1.1463 -0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7064 4.6156 0.9864 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1346 5.7676 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -0.4400 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 -1.7463 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 5.8660 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.3989 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.4155 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 4.5551 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.6358 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 7.0395 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 0.4876 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -1.8270 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -0.7177 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -2.7349 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 -0.5165 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -2.5337 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7402 -1.4245 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -3.3905 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -3.8307 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -2.9036 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 -4.2872 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -3.3470 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -2.0140 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 0.8245 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 4.8010 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -0.3909 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 5.6154 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 6.7134 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.3882 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 5.9857 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 4.9429 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.7959 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 2.1646 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 0.5062 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 3.7446 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 4.3509 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 5.4945 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 1.5739 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 6.9354 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 7.9857 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 7.0921 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 0.0053 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 -3.6004 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 2.4636 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 1.5199 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 0.3521 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 -3.2507 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 31 1 0 0 0 0 9 23 2 0 0 0 0 10 25 2 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 13 23 1 0 0 0 0 13 30 2 0 0 0 0 14 30 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 28 2 0 0 0 0 22 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 M END > DB18090 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JBYKMODFCUCTGY-LLSQRQBFSA-N/SDF?record_type=3d > CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@H](O1)N1C=CC(N)=NC1=O)OC1=CC=C(Br)C=C1 > InChI=1S/C22H30BrN4O8P/c1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29/h6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29)/t14-,15-,19-,20-,36+/m0/s1 > JBYKMODFCUCTGY-LLSQRQBFSA-N > C22H30BrN4O8P > 589.38 > 588.098464 > 7 > 66 > 0.9997220293674186 > 52.71153007591048 > 0 > 2 > 0 > 0 > (2S)-pentan-2-yl (2S)-2-{[(S)-{[(2S,4S)-4-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy}(4-bromophenoxy)phosphoryl]amino}propanoate > 2.9453096216666665 > 1 > 0 > 3 > 0 > 19.21704392185249 > 10.235971538377093 > 3.4391112396980734 > 151.01 > 131.5584 > 13 > 0 > (2S)-pentan-2-yl (2S)-2-{[(S)-[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy(4-bromophenoxy)phosphoryl]amino}propanoate > 0 $$$$