91810673 -OEChem-04062116023D 73 76 0 1 0 0 0 0 0999 V2000 -8.0928 -0.6721 -2.3302 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 1.4882 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 0.9520 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 5.4947 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 4.6265 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 3.6511 0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 1.9478 0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 1.1738 -0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -0.5142 2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 0.7409 0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.3660 -1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -1.0812 0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -2.5984 0.8881 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6701 0.1324 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9544 1.8111 -1.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 4.2853 0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2185 3.7756 0.2579 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2529 3.2624 0.3522 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4442 2.3567 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8703 1.8703 0.8553 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6661 1.7565 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -0.2367 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -2.3927 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -0.6998 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -3.4953 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -3.2576 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 0.0139 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -2.5426 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 -3.7530 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3068 -0.1417 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -2.3229 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -3.5334 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -2.8184 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.3518 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 -0.0759 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 -0.4961 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7213 -0.2201 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -1.9093 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7056 -0.4303 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 -1.9043 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4503 -1.2229 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 -1.8329 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5189 0.5305 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 4.5522 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 3.8252 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 3.2390 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 2.3034 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 1.8718 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 5.2867 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 4.5873 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 3.6757 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -2.3483 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -2.6167 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -1.6058 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -0.0238 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -3.5929 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -4.4598 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 1.5584 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -2.1544 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -4.3093 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -1.7605 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -3.9245 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -0.3910 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 0.0829 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 -2.9909 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 -0.6559 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6676 -0.1697 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6395 -0.5420 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 -2.9413 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -1.3957 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1164 -2.8700 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 2.5520 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6111 2.0771 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 17 1 0 0 0 0 5 50 1 0 0 0 0 6 18 1 0 0 0 0 6 51 1 0 0 0 0 7 21 1 0 0 0 0 7 58 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 27 2 0 0 0 0 11 38 2 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 33 1 0 0 0 0 13 38 1 0 0 0 0 13 65 1 0 0 0 0 14 41 1 0 0 0 0 14 43 2 0 0 0 0 15 43 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 39 2 0 0 0 0 36 66 1 0 0 0 0 37 39 1 0 0 0 0 37 67 1 0 0 0 0 38 40 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 42 2 0 0 0 0 42 71 1 0 0 0 0 M END > DBMET03329 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGQGNAYBJXXZGU-AMWBNRJOSA-N/SDF?record_type=3d > NC1=NC(CC(=O)NC2=CC=C(CCN(CC(=O)C3=CC=CC=C3)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1 > InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m0/s1 > KGQGNAYBJXXZGU-AMWBNRJOSA-N > C28H30N4O10S > 614.63 > 614.168264356 > 11 > 73 > -0.9963878971322014 > 59.015519826651484 > 0 > 6 > 0 > 0 > (2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)(2-oxo-2-phenylethyl)carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.53 > -0.16236993557617066 > -4.46 > 1 > -1 > 4 > -1 > 12.198714210919846 > 3.200628068659733 > 4.540743952791694 > 221.83999999999997 > 151.2767000000001 > 12 > 0 > 2.15e-02 g/l > (2S,3S,4S,5R)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$