444022 -OEChem-02212014233D 70 74 0 1 0 0 0 0 0999 V2000 -6.1117 1.9850 1.0571 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 0.3004 1.0009 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7682 3.3867 1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 1.3402 2.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7002 -1.4478 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -1.8207 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 -0.3203 -2.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.8321 -1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -3.5383 -1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -2.7442 0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 -0.6950 1.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1589 0.3170 -0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -2.1153 0.4862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 -1.5084 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 -0.0314 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 0.9869 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7060 1.6712 -0.5976 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0503 -0.1881 0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0930 1.0665 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3662 -0.2879 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 0.5218 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 1.8500 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -1.4754 1.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0478 -0.7584 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -1.3098 -0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9424 0.0852 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -2.2619 0.7368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8866 -2.8401 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 1.1827 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 0.2084 1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -2.0515 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -2.4843 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 -0.7743 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9587 -0.0581 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4469 1.3293 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 1.5200 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 2.4163 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 2.7976 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 3.6938 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 3.8844 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 2.3753 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4594 -0.9990 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8028 1.1274 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5764 1.3812 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -0.1145 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 -0.0581 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 1.3752 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 2.7133 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.2786 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 2.2375 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -1.7347 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -1.2512 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -3.0352 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.0378 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 1.1820 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 2.1783 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -0.5649 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 0.1180 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 1.1841 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.5055 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -2.5534 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -3.5148 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 -0.6390 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6050 -0.9864 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9572 0.3775 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 0.6819 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 2.2998 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 2.9458 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 4.5397 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8789 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 5 20 2 0 0 0 0 6 24 1 0 0 0 0 6 32 1 0 0 0 0 7 24 2 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 28 2 0 0 0 0 10 31 2 0 0 0 0 11 33 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 14 27 1 0 0 0 0 14 33 1 0 0 0 0 14 60 1 0 0 0 0 15 34 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > DB12127 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OPYGFNJSCUDTBT-PMLPCWDUSA-N/SDF?record_type=3d > [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C > InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1 > OPYGFNJSCUDTBT-PMLPCWDUSA-N > C25H30N4O9S2 > 594.65 > 594.14542091 > 8 > 70 > 0.6285493755671763 > 58.75508104977183 > 1 > 2 > 0 > 0 > [(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate > 1.55 > -0.4024037763333319 > -3.32 > 1 > 1 > 5 > 1 > 14.348842544147177 > 11.707901143576063 > 7.228474831473878 > 182.47999999999996 > 138.1167 > 9 > 0 > 2.83e-01 g/l > (5Z,7E)-deca-5,7,9-trien-2-one > 0 $$$$