447527 -OEChem-11061915413D 79 82 0 1 0 0 0 0 0999 V2000 -0.7183 1.8006 -0.5654 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 4.6864 -0.9887 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -2.7629 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -0.9868 -1.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 -0.0918 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.2140 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 1.8675 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 5.0490 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 5.9974 -0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 2.6358 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 4.4453 -2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -3.6983 -0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -2.1236 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 0.2057 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -2.9108 -0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4303 -4.2501 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -4.8746 -2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -5.2458 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -4.0520 -1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -3.1004 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -4.0067 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -0.5729 0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6187 -1.2200 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -2.8862 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 0.2824 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 1.3735 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -1.8783 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 -2.8531 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 1.1277 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.6282 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 2.1366 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 3.3914 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 -0.8374 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 -1.8123 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -0.8044 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 3.6370 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8038 0.3800 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5642 0.2749 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 1.2156 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 1.4347 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 0.1559 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 2.4755 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7120 1.1968 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4186 2.3565 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -2.3241 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -4.9591 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -4.1120 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -5.7824 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -4.1907 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -6.0244 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -5.6823 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -3.1762 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -4.3002 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -2.2891 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -4.9433 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -4.2017 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 -1.3647 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -0.3363 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 0.7404 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 0.6567 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -1.8911 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -3.6345 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 0.1566 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 2.8338 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 -0.0592 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 -1.8026 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 4.6015 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8216 0.6510 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5814 1.4715 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0997 2.1408 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.5410 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 -0.7413 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.1839 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 1.7506 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 5.7245 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 6.8345 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 3.3780 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6624 1.1043 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1407 3.1667 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 10 2 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 2 0 0 0 0 2 32 1 0 0 0 0 3 20 2 0 0 0 0 4 23 2 0 0 0 0 5 37 2 0 0 0 0 6 73 1 0 0 0 0 7 74 1 0 0 0 0 8 75 1 0 0 0 0 9 76 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 54 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 33 1 0 0 0 0 27 61 1 0 0 0 0 28 34 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 36 2 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 38 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 42 1 0 0 0 0 40 71 1 0 0 0 0 41 43 2 0 0 0 0 41 72 1 0 0 0 0 42 44 2 0 0 0 0 42 77 1 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > DB02336 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WCMLXBUNHNAMNH-UIOOFZCWSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O > InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1 > WCMLXBUNHNAMNH-UIOOFZCWSA-N > C30H35N3O9P2 > 643.5611 > 643.184852757 > 9 > 79 > 62.478229578186564 > 0 > 6 > 0 > 0 > {4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid > 1.26 > 0.7720999999999993 > -4.98 > 1 > 4 > -3 > 1.9965601147436987 > 1.2712941249032672 > -1.9391848488215169 > 193.57 > 162.99210000000002 > 10 > 0 > 6.77e-03 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$