448577 -OEChem-10051720213D 62 66 0 1 0 0 0 0 0999 V2000 4.6911 0.3051 -1.3854 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -1.1730 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 0.1301 -1.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 -3.0752 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 5.1420 1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -0.8851 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8108 -1.4351 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 0.3147 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7064 -1.8026 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 0.0046 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9231 -0.6084 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -0.5833 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -0.6388 -1.0654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2892 -0.1354 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 0.6547 -1.3568 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6080 -0.4328 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8589 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 -1.5945 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 -1.0472 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -0.0550 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -0.6218 -2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 -0.0543 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -0.4322 -2.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 0.1352 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 3.0143 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 1.7990 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 -1.5611 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -2.6100 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 4.1192 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 2.9037 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 -2.5889 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 -3.1103 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 4.0639 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6376 -2.3433 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3337 -0.7198 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1890 1.1216 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7851 0.6956 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2483 -2.6235 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 -2.1672 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7591 0.9224 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0500 -0.6891 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4782 -0.9179 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5321 0.1454 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 -1.4768 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 0.1825 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.4141 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 0.7980 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -0.9327 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 0.9334 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -0.9140 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 0.1023 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -0.5800 -3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 0.4565 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 3.0730 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 0.9253 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -1.1583 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -3.0218 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 5.0200 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 2.8493 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 -3.9049 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3785 -3.7792 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 4.9288 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 31 1 0 0 0 0 4 61 1 0 0 0 0 5 33 1 0 0 0 0 5 62 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB03742 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TWZNCTCQAGRUGQ-RRPNLBNLSA-N/SDF?record_type=3d > [H][C@]1(OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)C1=CC=C(OCCN2CCCCC2)C=C1 > InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1 > TWZNCTCQAGRUGQ-RRPNLBNLSA-N > C27H29NO4S > 463.588 > 463.181729111 > 5 > 62 > 0.9762779328498042 > 50.86958221577375 > 1 > 2 > 0 > 0 > (2S,3R)-3-(4-hydroxyphenyl)-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol > 5.66 > 5.269407533177078 > -5.46 > 1 > 1 > 5 > 1 > 10.116983096045942 > 9.454756416239855 > 8.728420021200023 > 62.16000000000001 > 132.63819999999998 > 6 > 0 > 1.62e-03 g/l > biotin > 0 $$$$