46902081 -OEChem-10051722563D 68 70 0 1 0 0 0 0 0999 V2000 0.9047 2.6582 1.0615 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 2.2249 0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -1.3035 -1.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -4.3463 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 1.3048 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 1.8996 2.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.0093 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 1.2840 0.5908 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9325 1.4431 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 0.7560 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 -0.3459 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 2.4229 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -0.7866 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -0.3277 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -2.0033 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -3.1230 1.4915 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7658 -2.3023 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -3.4522 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -1.0854 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -2.7610 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -2.2426 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -2.6251 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 3.2507 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -1.3866 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 2.7592 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -1.7621 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 2.3511 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 2.0669 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 1.9500 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 1.7686 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 0.9701 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 -0.4850 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 1.2379 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 1.2491 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 0.9046 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 2.4820 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1243 0.3429 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 1.4253 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 2.4418 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 3.3849 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 0.5765 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -2.4211 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -2.6008 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -4.0401 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -4.1261 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 -0.7213 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -3.7105 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -1.6141 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -1.6286 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.1787 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -3.2942 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 4.1468 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 3.5150 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -0.8236 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -0.7285 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -4.8551 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.3958 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -2.3029 -3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -0.8619 -4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 2.3396 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 1.6040 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 1.6086 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 -1.1479 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 -0.7790 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 -0.6567 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 0.6463 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 1.0014 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 2.2899 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 56 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 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 27 2 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB12977 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MSIIJNOQQWRTFC-GGAORHGYSA-N/SDF?record_type=3d > CCCCC[C@H](O)C1=CC=C(C=C1)N1[C@@H](COCC2=CC=C(S2)C(=O)OC(C)C)CCC1=O > InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1 > MSIIJNOQQWRTFC-GGAORHGYSA-N > C26H35NO5S > 473.63 > 473.223594405 > 4 > 68 > 52.52675973981292 > 0 > 1 > 0 > 1 > propan-2-yl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylate > 4.78 > 5.366924278666667 > -5.62 > 1 > 3 > 0 > 14.45811614593562 > -3.03581999776776 > 76.07000000000001 > 129.6869 > 13 > 0 > 1.15e-03 g/l > isopropyl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylate > 0 $$$$