57514439 -OEChem-10051719153D 59 62 0 1 0 0 0 0 0999 V2000 1.2909 -1.4763 -1.1054 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1946 -3.1679 -1.2144 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 0.9739 2.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 1.5998 2.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 2.9819 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -0.2829 2.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 1.6209 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 3.5040 0.4917 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2129 3.2915 -1.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 -0.0657 1.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -1.0406 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -0.0406 -0.8647 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6855 0.6454 -0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -2.8123 0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 -4.9527 0.5119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -1.4220 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0704 -1.2300 1.3884 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5281 0.1000 1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 0.6325 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 0.2294 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -0.9633 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 0.9034 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 1.8803 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -0.5863 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 -0.4665 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -0.5249 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 -0.3703 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 -1.6379 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 -1.4008 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -1.2422 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 -1.7607 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 2.7965 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 -1.6393 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 3.8832 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 2.4898 -2.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 -3.6889 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 3.2397 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -2.1702 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -1.9641 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 -0.7172 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.8219 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -1.2469 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 1.7410 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 1.3076 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -0.2101 -2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.0690 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 2.4069 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6775 -1.7983 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 -1.5146 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8062 -2.4450 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 -0.8484 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 4.8430 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 1.7674 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 3.3963 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 2.0555 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 4.0290 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 3.6017 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -5.2999 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9410 -5.5993 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 33 1 0 0 0 0 2 36 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 47 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 37 1 0 0 0 0 9 37 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 11 42 1 0 0 0 0 12 22 1 0 0 0 0 12 26 2 0 0 0 0 12 27 1 0 0 0 0 13 25 2 0 0 0 0 14 28 1 0 0 0 0 14 36 2 0 0 0 0 15 36 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 33 2 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 M CHG 2 8 -1 12 1 M END > DB00438 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ORFOPKXBNMVMKC-DWVKKRMSSA-N/SDF?record_type=3d > [O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1 > InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 > ORFOPKXBNMVMKC-DWVKKRMSSA-N > C22H22N6O7S2 > 546.576 > 546.099138468 > 10 > 59 > -0.9989365710288847 > 51.030022466850454 > 1 > 3 > 0 > 0 > 1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium > -1.21 > -4.163988692607366 > -5.02 > 1 > -1 > 4 > -1 > 3.095120280242042 > 2.4217540171618417 > 4.024743923836444 > 191.22 > 143.8809 > 9 > 0 > 5.73e-03 g/l > tetrahydrofolic acid > 0 $$$$