114999 -OEChem-11142216133D 71 73 0 1 0 0 0 0 0999 V2000 -3.0814 0.3836 0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -3.2407 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -1.8277 0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 3.1312 -0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 2.0556 1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 2.4302 -1.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 4.5131 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -0.3540 -2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 0.5482 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -1.1084 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -0.6967 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 1.2808 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5956 -1.4157 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -0.9914 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -2.5317 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -2.2246 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -2.9336 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -1.6531 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 2.1713 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -3.8874 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -3.9797 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -1.2431 4.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -2.6093 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 0.2991 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -0.3529 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.4725 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 1.6769 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -0.4074 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 2.2831 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 0.1338 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 1.5116 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -1.1011 -3.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 3.7198 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 4.2859 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 2.6068 -1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.0486 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 0.2509 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 -0.0667 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 1.2399 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 1.8953 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 0.1006 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -1.2261 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -2.5543 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.8115 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -1.3830 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -2.7449 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -4.8982 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -3.3463 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -4.4900 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -4.5773 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -1.5343 4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 -0.1599 4.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -1.7281 4.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -2.7331 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 -2.1459 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.1560 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -1.3687 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 -0.9391 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 0.6077 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 3.7255 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -0.4213 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.9581 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -2.1324 -3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -0.5740 -4.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -1.1258 -4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 4.4878 3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 3.5946 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 5.2169 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 1.6918 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 2.8887 -3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 3.4138 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 60 1 0 0 0 0 5 19 2 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 33 2 0 0 0 0 8 9 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 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > DB17101 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZVVCSBSDFGYRCB-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=C(OC)C(=CC=C1OCCCOC1=CC=C2CCC(OC2=C1CCC)C(O)=O)C(C)=O > InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31) > ZVVCSBSDFGYRCB-UHFFFAOYSA-N > C28H36O7 > 484.589 > 484.246103499 > 7 > 71 > -0.9995001508989836 > 53.79829011654929 > 0 > 1 > 0 > 0 > 7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid > 5.21 > 5.741403089666667 > -5.78 > 1 > -1 > 3 > -1 > 15.838509856522853 > 3.699057320454807 > -4.276327573321661 > 91.28999999999999 > 133.4949 > 13 > 0 > 8.12e-04 g/l > 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine > 0 $$$$