24857286 -OEChem-10051722473D 69 72 0 1 0 0 0 0 0999 V2000 8.9797 3.9107 -0.2452 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 0.2362 -1.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -1.1248 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 -0.4536 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3950 3.1411 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6148 3.3227 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2691 3.2417 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 4.3323 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2309 1.9408 -0.3157 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0220 1.2035 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6892 0.9781 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 2.1775 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 0.2716 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 1.3719 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 -0.5176 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -0.3633 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 0.5741 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4770 2.9367 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 -2.2761 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 -2.9112 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -2.0587 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -2.8177 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -1.5797 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -2.3605 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5351 1.6120 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 2.8914 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -2.2051 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -1.0518 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 0.7194 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 -0.9676 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.7484 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -4.2301 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 -4.1365 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -1.4655 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -3.0974 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -4.8427 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0835 5.3467 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 2.8885 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1288 1.5148 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 0.2483 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8772 2.7689 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6537 1.2262 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4895 2.1089 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -1.2120 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 0.6903 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.5426 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -2.7721 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 1.0566 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 1.8418 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 2.6697 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 3.4754 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -1.1757 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 0.4270 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 1.2921 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -0.4554 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -1.8064 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -4.7948 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -4.6267 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.9593 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 -2.4537 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 -0.8801 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -4.1552 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -2.6555 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -3.0587 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -5.8693 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1770 3.6337 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 5.8155 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 6.0374 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 5.0375 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 26 1 0 0 0 0 1 37 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 66 1 0 0 0 0 6 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 20 32 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 23 34 1 0 0 0 0 24 31 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 36 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > DB12491 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BZCALJIHZVNMGJ-HSZRJFAPSA-N/SDF?record_type=3d > CC1=CC(OCCCS(C)(=O)=O)=CC(C)=C1C1=CC=CC(COC2=CC=C3[C@H](CC(O)=O)COC3=C2)=C1 > InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 > BZCALJIHZVNMGJ-HSZRJFAPSA-N > C29H32O7S > 524.63 > 524.186874544 > 7 > 69 > 58.346666438333955 > 0 > 1 > 0 > 0 > 2-[(3S)-6-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl]acetic acid > 4.43 > 4.167613779666666 > -6.45 > 1 > 4 > -1 > 3.761862255690803 > -4.38311811464391 > 99.13 > 142.6728 > 11 > 0 > 1.85e-04 g/l > [(3S)-6-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl]acetic acid > 0 $$$$