49871973 -OEChem-10051722513D 64 67 0 1 0 0 0 0 0999 V2000 6.4209 -2.4246 0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -2.6297 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 -0.1153 -0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 0.6968 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2371 2.5098 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 -0.1926 0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -0.5559 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -2.7655 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 2.1721 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 2.4861 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 2.6412 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 2.9676 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 3.6051 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 0.7263 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 0.4167 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 -0.9222 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -1.4836 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -1.8967 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -1.2981 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -1.1449 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -1.5001 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 0.5399 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -0.4534 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -1.7925 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 0.1942 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 -2.1382 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 1.9785 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 -1.9464 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 0.1475 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0612 -2.8698 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4904 1.1994 0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1592 2.3437 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2684 1.5046 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 2.8042 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 3.1213 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5328 1.8095 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 3.2955 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 1.6375 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 2.1131 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0474 3.6675 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6487 4.5912 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 3.7263 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 1.1977 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -2.9548 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.9797 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -3.1881 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 2.2327 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 2.6173 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -1.4373 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9148 -1.2873 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4226 -2.8097 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8756 -0.7931 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7302 0.4849 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -2.9178 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8305 -2.6953 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -3.8513 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0563 2.1101 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 1.7847 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 3.4106 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 2.1346 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8041 0.6183 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 1.8711 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 1.3764 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7158 2.6823 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 31 1 0 0 0 0 4 63 1 0 0 0 0 5 33 1 0 0 0 0 5 64 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 19 2 0 0 0 0 7 21 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 30 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > DB12705 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJKKMMMRWISKRF-FQEVSTJZSA-N/SDF?record_type=3d > CCC1=CC(=CC(C)=C1OC[C@@H](O)CO)C1=NOC(=N1)C1=CC(=NC(OC)=C1)C1CCCC1 > InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1 > KJKKMMMRWISKRF-FQEVSTJZSA-N > C25H31N3O5 > 453.539 > 453.22637111 > 7 > 64 > 51.938696083145636 > 1 > 2 > 0 > 0 > (2S)-3-{4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy}propane-1,2-diol > 3.98 > 5.053835320000001 > -3.79 > 1 > 4 > 0 > 15.562421608017395 > 13.624273748019338 > 0.6173723503748811 > 110.73 > 146.40070000000003 > 9 > 0 > 7.44e-02 g/l > (2S)-3-{4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy}propane-1,2-diol > 0 $$$$