5282242 -OEChem-10051719353D 41 43 0 1 0 0 0 0 0999 V2000 -1.5645 1.2601 -2.2732 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 2.0499 -0.1222 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 0.3123 2.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 0.2563 1.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 0.4494 2.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 -1.1659 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -3.5322 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 -2.2539 -1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 0.9677 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 0.8061 0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -0.4587 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.0704 -0.8863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 1.9124 -0.6122 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8098 1.6479 0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9222 0.8645 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 0.4823 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 1.1934 -2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 0.5966 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 0.2787 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -0.2466 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4984 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.2352 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -1.8325 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.6252 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.5874 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 0.4042 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -2.7613 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 2.9320 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 2.5543 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.6128 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 0.5817 -3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 2.2008 -2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 0.2035 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -2.4248 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 -0.2082 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -2.1634 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -3.6252 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 2.3283 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -0.8905 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 0.7687 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -3.6233 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 35 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 27 1 0 0 0 0 7 41 1 0 0 0 0 8 27 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 30 1 0 0 0 0 11 22 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > DB01415 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNJFKXSSGBWRBZ-BJCIPQKHSA-N/SDF?record_type=3d > [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O > InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 > UNJFKXSSGBWRBZ-BJCIPQKHSA-N > C15H14N4O6S2 > 410.425 > 410.03547558 > 8 > 41 > -1.9952245959169281 > 38.49108576866966 > 1 > 4 > 0 > 0 > (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.31 > -1.4813655024310703 > -3.77 > 1 > -2 > 3 > -2 > 3.631830282082045 > 2.849547362260293 > 4.678369584913502 > 162.92 > 97.02379999999998 > 6 > 1 > 7.05e-02 g/l > tetrahydrofolic acid > 0 $$$$