5591 -OEChem-10051719093D 58 61 0 1 0 0 0 0 0999 V2000 -4.5147 -1.7839 -0.7418 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.4788 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 2.8248 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.8323 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 0.0960 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 -3.6813 -1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 -1.8615 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.2344 0.0656 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5994 1.9012 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 0.4153 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -0.3946 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 0.1721 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 2.0034 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 3.7104 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -1.7483 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -0.5977 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -1.9402 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -2.5166 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -2.3944 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 0.0208 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 -2.7655 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 2.3636 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 1.4331 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 2.7233 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 1.5453 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.9334 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -0.3995 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0713 2.2557 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.0778 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5031 -0.6646 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 -2.6089 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 2.4881 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 2.1642 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.1603 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 0.2046 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 0.9370 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 2.2679 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 3.8900 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 3.9880 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 4.3863 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -3.4878 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -2.0806 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -2.1290 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 0.1172 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -0.5796 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 1.0204 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -3.4018 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -3.3973 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 -2.1783 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -4.3102 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 1.6920 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 0.8782 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 3.3627 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 1.2738 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 -0.4380 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 2.5378 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 0.4547 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8804 -2.1786 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 50 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > DB00197 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GXPHKUHSUJUWKP-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O > InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28) > GXPHKUHSUJUWKP-UHFFFAOYSA-N > C24H27NO5S > 441.54 > 441.160993669 > 5 > 58 > -0.7090127934573722 > 47.2705702917618 > 1 > 2 > 0 > 1 > 5-({4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 4.16 > 5.495204457666666 > -5.56 > 0 > -1 > 4 > -1 > 10.794290516888644 > 6.613557773657879 > -4.558161720453036 > 84.86 > 120.9914 > 5 > 0 > 1.21e-03 g/l > biotin > 0 $$$$