57524484 -OEChem-07221915483D 73 76 0 1 0 0 0 0 0999 V2000 -4.4704 3.2196 -1.3238 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -0.2464 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.0229 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -0.2401 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 1.9040 -1.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 -2.7484 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 2.5945 2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -3.7116 0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 4.4938 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 2.1293 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -2.0825 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -0.4637 -1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 1.5769 2.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -5.4918 -0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 0.9240 0.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 -3.2436 -1.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -0.3712 -1.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5528 0.9539 -0.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7087 -1.4997 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0334 0.7838 -0.7803 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1856 -1.5146 -0.2366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1887 2.1997 -0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8128 2.6295 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 2.1546 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 2.0684 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -2.4310 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -0.2500 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.7645 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 2.3993 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -1.2668 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 1.8669 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -0.6533 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 2.3560 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 1.8240 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -2.6151 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 3.5386 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 -1.3556 2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -3.3470 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -2.7233 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 1.7198 3.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -4.5951 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 1.6043 3.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -4.8774 -2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -0.6270 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 1.3689 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -1.3951 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 0.5335 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -1.8214 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 2.9526 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 3.4701 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 1.8199 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 0.0089 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 2.6287 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 1.5547 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.8587 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 1.6683 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 1.6158 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 2.6060 -3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 4.2867 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 3.9167 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -0.8767 3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -4.4082 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -3.3156 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -4.3296 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -2.6382 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 2.1342 3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 0.7218 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 1.2041 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 2.5889 4.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 0.9488 4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -4.5958 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -4.3069 -3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -5.9436 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 23 1 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 54 1 0 0 0 0 6 19 1 0 0 0 0 6 55 1 0 0 0 0 7 33 1 0 0 0 0 7 40 1 0 0 0 0 8 26 1 0 0 0 0 8 64 1 0 0 0 0 11 26 2 0 0 0 0 12 27 2 0 0 0 0 13 28 2 0 0 0 0 14 41 2 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 35 1 0 0 0 0 16 41 1 0 0 0 0 16 65 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 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 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 35 1 0 0 0 0 31 34 2 0 0 0 0 31 56 1 0 0 0 0 32 37 1 0 0 0 0 34 57 1 0 0 0 0 35 38 2 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 39 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 42 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 43 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > DBMET02625 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEVPQGVGJIHPEA-RWIDXYMRSA-N/SDF?record_type=3d > [H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1 > InChI=1S/C27H30N2O13S/c1-4-40-18-10-13(8-9-17(18)41-27-22(33)20(31)21(32)23(42-27)26(36)37)16(11-43(3,38)39)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(29)35/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,36,37)/t16-,20+,21+,22-,23+,27-/m1/s1 > FEVPQGVGJIHPEA-RWIDXYMRSA-N > C27H30N2O13S > 622.6 > 622.146860208 > 14 > 73 > 59.65288433817716 > 0 > 5 > 0 > 0 > (2S,3S,4S,5R,6S)-6-{2-ethoxy-4-[(1S)-1-{4-[(1-hydroxyethylidene)amino]-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl}-2-methanesulfonylethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.34 > -0.7060233279999997 > -3.20 > 1 > 4 > -1 > 4.829812954241503 > 3.0515683541884826 > -0.2537379424310609 > 229.78999999999994 > 147.38430000000002 > 10 > 0 > 3.96e-01 g/l > (2S,3S,4S,5R,6S)-6-{2-ethoxy-4-[(1S)-1-{4-[(1-hydroxyethylidene)amino]-1,3-dioxoisoindol-2-yl}-2-methanesulfonylethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$