131536 -OEChem-10051719333D 75 77 0 1 0 0 0 0 0999 V2000 3.6158 0.0651 1.1953 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 2.8302 2.2777 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 2.1771 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 0.6756 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 -0.4544 -3.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.8534 1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.7786 2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 2.8311 3.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 4.3929 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 0.8785 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 2.1550 2.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.0883 0.2977 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7211 0.1112 -0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -3.4630 -3.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 0.8144 1.0226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0239 -0.1036 0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2312 0.5452 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.9293 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.6027 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 3.2589 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -2.4637 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 1.1527 -1.9622 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2969 -0.9808 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 4.0952 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 4.0730 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 1.7668 -3.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 0.5828 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 -0.0303 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 0.5444 -4.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -2.7064 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -3.0170 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 -0.6049 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -2.1808 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2997 -3.5024 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 -3.8130 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -1.4292 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -3.0052 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -4.0556 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 -2.6294 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 0.6477 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 0.1434 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 0.9763 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -0.5234 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 2.1529 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 1.3726 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -1.9921 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -1.7413 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 3.0557 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -0.1063 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 1.8676 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 3.5426 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 4.9965 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 4.4117 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 3.5001 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 4.9968 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 4.3437 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 2.3745 -3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6922 2.3794 -3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6729 0.2626 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 -0.8768 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4843 0.7502 -5.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 0.1424 -4.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -2.2786 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 -2.8370 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 0.3257 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 -2.4942 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 -3.6905 4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -4.2434 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -1.1252 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -3.9379 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -4.6749 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 3.0988 4.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 4.9938 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 -4.3330 -3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -3.1908 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 3 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 3 15 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 72 1 0 0 0 0 9 73 1 0 0 0 0 10 27 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 13 49 1 0 0 0 0 14 39 1 0 0 0 0 14 74 1 0 0 0 0 14 75 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 35 68 1 0 0 0 0 36 39 2 0 0 0 0 36 69 1 0 0 0 0 37 39 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > DB01319 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MLBVMOWEQCZNCC-OEMFJLHTSA-N/SDF?record_type=3d > CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1 > InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1 > MLBVMOWEQCZNCC-OEMFJLHTSA-N > C25H36N3O9PS > 585.607 > 585.190986967 > 8 > 75 > -1.9129066578558356 > 57.529565260721945 > 0 > 4 > 0 > 0 > {[(2R,3S)-1-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid > 0.84 > 1.918751501181241 > -2.93 > 1 > -2 > 3 > -2 > 6.280487011775452 > 1.2226719408768483 > 2.447282443018397 > 177.72000000000003 > 144.95439999999996 > 13 > 0 > 6.85e-01 g/l > biotin > 0 $$$$