46928007 -OEChem-12152013043D 70 72 0 1 0 0 0 0 0999 V2000 0.5443 3.6885 1.0306 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 -1.6188 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -4.8840 2.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 2.0499 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 2.8408 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -0.3076 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 1.0539 0.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3169 1.3487 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 2.0487 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 0.5842 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -0.6160 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 3.3556 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -1.1709 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 4.3310 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -0.7306 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -2.4528 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -2.8542 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -3.7656 1.7175 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4791 3.7454 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -1.5721 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -3.2944 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -4.2824 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -3.2006 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 -3.7653 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 3.2161 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -2.6449 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 2.9539 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 2.7575 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -3.1998 -3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 2.6328 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 1.6808 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 0.2655 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 1.8068 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 1.0782 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 0.9313 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 2.4110 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 1.5892 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 2.2465 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 0.2728 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 1.1588 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 3.8314 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 3.1514 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 4.5953 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 5.2648 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 0.2586 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -2.8604 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -3.2487 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -1.2147 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 -4.2927 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -4.9509 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -4.9251 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -2.5323 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -2.5855 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -4.3811 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -4.4198 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 3.1574 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -2.0160 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -2.0023 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -5.4495 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 2.3076 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 -3.8199 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -3.8099 -3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.3821 -3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 2.3669 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -0.4404 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -0.0573 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 0.1984 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 1.1606 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 1.5419 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 2.8325 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 18 1 0 0 0 0 3 59 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > DB16085 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GKRBCKDGBDUAIQ-URXFXBBRSA-N/SDF?record_type=3d > CCCCC[C@H](O)C1=CC=C(C=C1)N1[C@@H](CCCC2=CC=C(S2)C(=O)OC(C)C)CCC1=O > InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1 > GKRBCKDGBDUAIQ-URXFXBBRSA-N > C27H37NO4S > 471.66 > 471.244329849 > 3 > 70 > -3.456170896436246e-08 > 53.723262125838154 > 0 > 1 > 0 > 0 > propan-2-yl 5-{3-[(2S)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]propyl}thiophene-2-carboxylate > 5.91 > 6.591698321999999 > -5.92 > 1 > 0 > 3 > 0 > 14.458815884905578 > -3.0355139319423 > 66.84 > 132.7544 > 13 > 0 > 5.67e-04 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$