77843966 -OEChem-12231912473D 84 88 0 1 0 0 0 0 0999 V2000 -3.5774 2.7790 0.1347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -1.8316 -2.0838 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 1.9471 -2.7060 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 1.2133 1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -2.2310 2.3722 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.3902 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 0.6864 -1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.4876 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 -0.1140 1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 4.8451 1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0410 4.7472 1.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -2.0976 4.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -0.9245 3.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -3.4987 -0.7487 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3447 -0.4267 -0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 -0.7576 -0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 0.6371 -0.9102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 0.2243 0.7448 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 2.3766 -2.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 3.4914 -4.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -3.4848 -2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -4.6822 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -3.6959 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 -4.4057 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 -5.4774 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -2.1946 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -2.5600 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -1.9547 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.2826 -1.5979 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4467 -1.4454 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -2.8159 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 0.8716 -1.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9263 0.6746 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.3452 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3436 0.4838 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 1.4741 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 1.6277 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 1.0250 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3021 2.7185 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4039 1.5874 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 1.5187 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 3.7692 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0799 2.6378 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 3.7287 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6670 1.1726 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -0.9857 2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 2.6688 -3.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -0.2401 3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 -2.2362 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -1.3152 3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -3.9759 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -2.4671 -2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 -4.3429 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -5.2735 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -3.8335 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -4.6548 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 -6.0825 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 -3.8946 -2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -4.8216 -3.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -6.1502 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -2.2729 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -1.3660 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -1.8351 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -2.7374 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 0.0604 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -3.8651 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -2.5642 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.8350 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 -0.8292 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -0.1712 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9752 0.7471 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1622 2.5938 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2529 0.5254 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 4.7111 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9925 4.5456 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 -0.0106 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -0.8239 4.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -3.0003 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -2.0330 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 0.7148 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -2.6737 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8487 3.9381 -4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 3.6915 -4.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -2.2962 5.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 45 1 0 0 0 0 3 47 1 0 0 0 0 4 33 2 0 0 0 0 5 34 1 0 0 0 0 6 34 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 18 1 0 0 0 0 9 46 1 0 0 0 0 10 42 1 0 0 0 0 10 74 1 0 0 0 0 11 44 1 0 0 0 0 11 75 1 0 0 0 0 12 50 1 0 0 0 0 12 84 1 0 0 0 0 13 50 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 33 1 0 0 0 0 16 28 1 0 0 0 0 16 35 1 0 0 0 0 16 69 1 0 0 0 0 17 32 1 0 0 0 0 17 36 1 0 0 0 0 17 70 1 0 0 0 0 18 38 2 0 0 0 0 19 41 1 0 0 0 0 19 47 2 0 0 0 0 20 47 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 57 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 2 0 0 0 0 40 71 1 0 0 0 0 41 45 2 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 45 73 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 50 1 0 0 0 0 48 76 1 0 0 0 0 48 77 1 0 0 0 0 48 80 1 0 0 0 0 49 78 1 0 0 0 0 49 79 1 0 0 0 0 49 81 1 0 0 0 0 M CHG 2 5 -1 14 1 M END > DB14879 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DBPPRLRVDVJOCL-FQRUVTKNSA-N/SDF?record_type=3d > [H][C@]12SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O > InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1 > DBPPRLRVDVJOCL-FQRUVTKNSA-N > C30H34ClN7O10S2 > 752.21 > 751.1497104 > 13 > 84 > -1.2357637375182846 > 72.74064073554177 > 0 > 6 > 0 > 0 > 1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-{2-[(2-chloro-3,4-dihydroxyphenyl)formamido]ethyl}pyrrolidin-1-ium > 1.84 > -2.929949313712081 > -5.60 > 1 > -1 > 5 > -1 > 3.2392358801716195 > 2.63808874810147 > 4.046301371564534 > 256.9 > 204.0978 > 13 > 0 > 2.01e-03 g/l > 1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one > 0 $$$$