5488645 -OEChem-10051720333D 56 59 0 1 0 0 0 0 0999 V2000 4.4441 1.1122 -0.2088 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 -0.5171 -1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -2.9002 -0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -2.5380 1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -3.2571 1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -1.0734 1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -1.1103 2.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 1.7143 2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 2.1706 2.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 1.3569 -2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -1.8791 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 -0.5291 -0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 2.3969 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 0.4717 -0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1823 2.2503 -0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 1.0709 -0.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -1.8267 -0.4136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1482 -1.7288 -1.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2112 -2.2063 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -1.5615 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -0.8828 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -0.3863 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -0.2634 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 -0.5026 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.9162 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -2.8258 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 1.1581 0.8456 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4953 1.2119 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 1.7455 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 0.4747 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 1.9979 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 1.3091 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7882 0.5235 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 2.0467 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 1.3095 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 3.5841 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -2.5953 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 0.2089 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 0.6758 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -0.9451 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -0.4880 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 -1.2453 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 1.8110 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 -1.8874 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -2.9182 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -3.6553 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -3.5365 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 -0.1425 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 2.5771 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6459 -0.0554 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 2.6604 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 2.0768 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 4.0849 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 4.2517 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 3.2911 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6776 0.7877 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 25 1 0 0 0 0 5 47 1 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 29 1 0 0 0 0 8 52 1 0 0 0 0 9 29 2 0 0 0 0 10 35 1 0 0 0 0 10 56 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 32 2 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 30 48 1 0 0 0 0 31 34 2 0 0 0 0 31 49 1 0 0 0 0 33 35 2 0 0 0 0 33 50 1 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0 36 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > DB04342 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JWCSIUVGFCSJCK-LIUKBUMOSA-N/SDF?record_type=3d > CO[C@]1(NC(=O)[C@H](C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O > InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1 > JWCSIUVGFCSJCK-LIUKBUMOSA-N > C20H20N6O9S > 520.473 > 520.101246958 > 12 > 56 > -2.0033430690598233 > 47.28999174444218 > 0 > 4 > 0 > 0 > (6R,7R)-7-[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.22 > 0.17177606533333378 > -2.84 > 1 > -2 > 4 > -2 > 3.5275299023657887 > 2.810763276869573 > -1.665511338351454 > 206.29999999999998 > 133.70410000000004 > 9 > 0 > 7.51e-01 g/l > biotin > 0 $$$$