179337 -OEChem-10061700053D 63 67 0 0 0 0 0 0 0999 V2000 4.2593 -1.6026 -0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 2.3506 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 0.7526 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 1.5115 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -4.1962 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 0.8465 -0.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 0.8327 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 1.3451 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 -0.0477 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 0.4817 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 0.3911 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 1.6537 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 1.5673 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 1.9529 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 0.1244 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.6350 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -1.0617 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 2.2042 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 1.3028 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -0.2290 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 1.1470 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.7999 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 0.8985 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.8717 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 1.8142 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 0.0529 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 2.0965 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 1.2238 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -1.6669 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -2.8550 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.4486 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -3.6367 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -3.4335 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -3.9352 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 0.4322 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3186 1.8500 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 2.3899 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.2959 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 -0.0056 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -1.0931 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1552 0.8994 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3617 -0.5269 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5674 -0.3131 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2610 1.3706 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 1.2913 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 2.7036 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 1.9848 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 0.5107 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 2.7140 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 1.1140 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 2.0149 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.3943 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 2.5089 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 -0.6282 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 3.0089 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.9116 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -3.0250 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.2385 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -4.4020 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6996 2.3555 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.9234 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -4.1365 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -4.6316 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 60 1 0 0 0 0 5 33 1 0 0 0 0 5 34 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 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > DB06249 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCGDSOGUHLTADD-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)C1=C(OC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2 > InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3 > MCGDSOGUHLTADD-UHFFFAOYSA-N > C28H29NO4S > 475.6 > 475.181729592 > 4 > 63 > 52.44330207795396 > 1 > 1 > 0 > 0 > 2-(4-methoxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol > 6.30 > 5.892588143372682 > -5.98 > 1 > 5 > 1 > 9.472014034331883 > 8.678890122106084 > 51.160000000000004 > 135.62759999999997 > 8 > 0 > 4.96e-04 g/l > arzoxifene > 0 $$$$