5479530 -OEChem-08161817063D 54 57 0 1 0 0 0 0 0999 V2000 -0.7324 1.0326 2.2326 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -0.7458 0.3114 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 -3.5773 -1.5035 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 2.1402 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 2.8401 -2.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 0.6038 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 1.5169 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 1.1527 1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 -1.1975 2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0038 -1.2353 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 2.0233 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 1.1909 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -0.6546 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -0.1814 1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -1.0374 1.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 -0.8465 -0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 -2.7412 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -5.0737 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 2.3698 1.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4214 2.3249 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5781 2.1827 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.6740 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 1.3380 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.2227 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 1.0180 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 1.6139 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 0.9130 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 -0.3026 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -0.8235 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 -1.6414 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -1.8959 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.4143 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 -1.1012 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.0663 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 -3.8160 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 1.1946 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 3.3702 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 3.2750 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.3463 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 2.1079 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 0.5744 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 1.3126 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.5847 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 2.8459 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 -1.2087 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -0.8095 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 0.5317 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.2266 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -0.3450 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3233 0.8267 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1620 0.5983 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5548 2.2328 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 -5.2588 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -5.8775 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 27 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 32 1 0 0 0 0 14 28 2 0 0 0 0 15 29 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 46 1 0 0 0 0 17 30 1 0 0 0 0 17 35 2 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 45 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END > DB01212 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VAAUVRVFOQPIGI-SPQHTLEESA-N/SDF?record_type=3d > [H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O > InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1 > VAAUVRVFOQPIGI-SPQHTLEESA-N > C18H18N8O7S3 > 554.58 > 554.04605704 > 12 > 54 > 51.468322413988716 > 0 > 4 > 0 > 0 > (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > -0.01 > -1.8723451840823813 > -3.72 > 1 > 4 > -2 > 3.9288180011906055 > 2.6999758241057554 > 3.360305329481143 > 208.98000000000002 > 128.46669999999995 > 8 > 0 > 1.05e-01 g/l > ceftriaxone > 0 $$$$