40467109 -OEChem-10051719343D 43 45 0 1 0 0 0 0 0999 V2000 -0.4185 -1.2782 -1.0092 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 2.5399 0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 2.0902 -1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -0.0789 2.0706 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4168 0.4498 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 0.4958 -0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 1.4113 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 2.4828 0.3750 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2467 0.2922 -1.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5763 1.5623 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8808 1.7220 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -0.4051 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -2.2545 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -1.6884 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 1.4667 0.5958 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9057 1.6930 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 0.0643 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -2.7272 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 0.0338 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -0.7976 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -0.4056 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -1.8100 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -2.2012 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -2.6574 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 0.4095 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 2.3661 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 1.0739 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -3.2577 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -2.3420 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.6693 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5367 -3.1574 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 -2.3323 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -3.5339 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 2.4237 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8386 2.3660 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 3.4382 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -0.8447 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 -0.3316 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 0.2367 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 -1.7738 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -2.2855 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 -2.8683 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -3.6856 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > DB01333 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RDLPVSKMFDYCOR-UEKVPHQBSA-N/SDF?record_type=3d > [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O > InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 > RDLPVSKMFDYCOR-UEKVPHQBSA-N > C16H19N3O4S > 349.405 > 349.109626801 > 5 > 43 > -0.20211356864527474 > 33.18662935658734 > 1 > 3 > 0 > 0 > (6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.70 > -2.445294773707818 > -2.65 > 0 > 0 > 3 > 0 > 11.994637340285971 > 3.272170344842043 > 7.595393537729456 > 112.72999999999999 > 91.99560000000001 > 4 > 1 > 7.78e-01 g/l > tetrahydrofolic acid > 0 $$$$