49843517 -OEChem-08081811133D 71 73 0 1 0 0 0 0 0999 V2000 6.4048 1.8485 1.5511 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -2.9386 -0.8318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 4.1386 0.4978 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 -0.6800 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 1.2590 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 -0.4791 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 -0.1767 -1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7374 -1.9904 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 1.8333 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 1.8287 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 -3.9549 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 -2.9036 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -5.2769 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1336 0.5439 -1.4986 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5498 -1.6202 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 1.3679 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -6.3205 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 1.6925 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2882 1.2786 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 2.4547 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2841 1.8052 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 -7.6366 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 2.8921 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 2.5674 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 2.8015 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 4.1086 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 2.4227 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 2.1170 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 0.1118 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 0.4486 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 -0.5204 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.0092 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -1.1018 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 0.6930 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -1.4178 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 -0.8510 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 -0.5545 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 0.2075 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3754 -1.0072 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 -4.1509 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 -3.5557 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6168 -2.6798 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9003 -3.2942 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 -5.0826 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3076 -5.6827 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 0.3157 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -1.8331 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -1.2248 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 -6.4963 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -5.9456 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 2.2496 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1299 1.4361 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6810 0.6779 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 1.5540 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 -8.0526 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -8.3683 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 -7.5005 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 3.4823 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3264 2.9046 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 5.0246 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 2.4343 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 2.9952 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 1.5635 -3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 2.5012 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 1.9450 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -1.8017 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4809 -1.3922 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0819 1.1925 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 -0.3396 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 0.3638 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1612 -0.4589 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 30 2 0 0 0 0 7 39 1 0 0 0 0 7 71 1 0 0 0 0 8 39 2 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 26 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > DB13125 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NOZIJMHMKORZBA-KJCUYJGMSA-N/SDF?record_type=3d > CCCCCCO[C@@H](C)C1=C(OC)C(=CC=C1)C1=CSC(NC(=O)C2=CC(Cl)=C(\C=C(/C)C(O)=O)C(Cl)=C2)=N1 > InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1 > NOZIJMHMKORZBA-KJCUYJGMSA-N > C29H32Cl2N2O5S > 591.54 > 590.1408987 > 6 > 71 > 63.727511897909736 > 0 > 2 > 0 > 0 > (2E)-3-{2,6-dichloro-4-[(4-{3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid > 6.94 > 8.555446220666667 > -6.61 > 1 > 3 > -1 > 10.600749424812163 > 3.0234025238943443 > -1.2417193548725942 > 97.75 > 157.53070000000002 > 13 > 0 > 1.45e-04 g/l > (2E)-3-{2,6-dichloro-4-[(4-{3-[(1S)-1-(hexyloxy)ethyl]-2-methoxyphenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-methylprop-2-enoic acid > 0 $$$$