6024 -OEChem-02052017463D 42 44 0 1 0 0 0 0 0999 V2000 -0.6675 1.8769 -1.5054 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.3938 -0.7022 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -0.2220 2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 0.1451 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -1.1381 2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.2045 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -2.4701 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 -1.6078 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 0.6064 0.8258 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 1.7317 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 1.9474 0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9566 1.8977 0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5181 0.5707 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.1917 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 0.0853 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 1.2372 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -0.7049 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 1.3942 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -1.4044 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 1.2597 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -0.1460 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -0.4339 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -1.2998 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 -2.4379 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -2.0881 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2594 0.5817 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 2.6822 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 2.6966 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 2.0625 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.9084 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 1.8658 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -1.1178 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -1.5445 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 2.0063 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 1.4842 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -1.9231 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -1.3457 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -3.4610 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 -2.7465 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 1.3869 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2710 0.9764 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 0.1066 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > DB00456 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XIURVHNZVLADCM-IUODEOHRSA-N/SDF?record_type=3d > [H][C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H] > InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 > XIURVHNZVLADCM-IUODEOHRSA-N > C16H16N2O6S2 > 396.438 > 396.044977634 > 5 > 42 > -0.9997482600902138 > 37.231840351910094 > 1 > 2 > 0 > 1 > (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.63 > 0.016272906666666753 > -3.88 > 1 > -1 > 3 > -1 > 11.750786396297826 > 3.4338627175365484 > -3.2389445406629385 > 113.01 > 93.79400000000004 > 7 > 1 > 5.21e-02 g/l > cephalexin > 0 $$$$