178103 -OEChem-10061700063D 67 71 0 1 0 0 0 0 0999 V2000 -0.4629 3.4002 0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 2.6974 2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -4.3169 1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 1.9226 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 0.4504 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 -0.2013 -2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 1.5655 -3.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 5.0986 2.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 1.0791 0.3657 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7179 0.5069 0.7069 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7376 0.0988 0.9628 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4219 -0.9542 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.1824 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 0.7968 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 0.0077 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 2.4547 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.9950 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -2.4548 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 1.4928 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -3.2791 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 0.3023 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -3.5076 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 -0.3726 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.3603 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 0.2053 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -0.4629 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 1.7526 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 0.6203 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -0.1669 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 1.3163 -2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -4.2412 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 0.1914 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 3.3265 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -5.6505 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 3.7018 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 1.0865 -4.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -5.6496 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 1.1721 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 0.9101 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 0.3853 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -1.7760 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -2.6366 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 0.5975 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -4.5092 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -0.6150 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -0.1932 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 -0.7586 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 2.2858 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 0.2506 -3.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 4.3065 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -3.7476 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -3.6827 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 -0.6090 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8927 1.0996 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 3.9014 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 3.5844 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -6.1479 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.2432 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 3.1542 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 3.4590 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 -0.0067 -4.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 1.5636 -5.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 1.3723 -5.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -5.0970 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -5.1895 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -6.6747 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 5.3061 3.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 32 1 0 0 0 0 7 30 1 0 0 0 0 7 36 1 0 0 0 0 8 35 1 0 0 0 0 8 67 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 24 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 31 34 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 35 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 37 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB06460 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GLCKXJLCYIJMRB-UPRLRBBYSA-N/SDF?record_type=3d > CCCOC1=CC=C2[C@@H]([C@H]([C@@H](C2=C1)C1=CC=C(OC)C=C1OCCO)C(O)=O)C1=CC=C2OCOC2=C1 > InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1 > GLCKXJLCYIJMRB-UPRLRBBYSA-N > C29H30O8 > 506.551 > 506.194067926 > 8 > 67 > 53.63718999269595 > 1 > 2 > 0 > 0 > (1S,2R,3S)-1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid > 4.81 > 4.384770016666666 > -5.07 > 1 > 5 > -1 > 15.102150914149632 > 3.7102816197382498 > -2.7541191927010624 > 103.68000000000002 > 135.18769999999998 > 10 > 0 > 4.34e-03 g/l > (1S,2R,3S)-1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid > 0 $$$$