11526038 -OEChem-05201911003D 66 69 0 1 0 0 0 0 0999 V2000 1.7198 -1.2369 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 0.5984 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 1.9223 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 -1.5446 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -0.1088 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6932 -0.2332 1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 0.3828 -0.6673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 -1.7864 0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.8780 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 1.2646 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 0.5080 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 2.0864 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.8834 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 1.0045 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 1.6155 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 3.3261 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 2.3848 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -2.4971 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -2.8298 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 0.6963 0.8050 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3747 4.0952 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 3.6245 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 0.9297 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -3.3258 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -4.0875 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 0.3915 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -4.5767 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -4.9524 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 1.4374 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -0.3256 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 1.1198 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 -0.5471 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 0.9096 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -0.7575 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4722 -0.0291 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0143 0.5467 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 1.9661 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.4697 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.9275 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 0.7061 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 0.9094 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -0.5812 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 0.5758 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 2.0984 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 0.6644 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 3.7115 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 0.2974 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 5.0613 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 4.2275 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 1.6718 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 0.0034 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -3.0247 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -4.3889 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 -5.2719 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -5.9327 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3076 1.6111 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3193 0.7110 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 2.3822 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 1.8787 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 -1.1173 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8293 1.5134 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7723 -1.4899 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 -2.2221 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0203 0.2541 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0521 1.6156 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3392 0.3294 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 30 1 0 0 0 0 4 63 1 0 0 0 0 5 30 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > DB15212 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZHKNLJLMDFQVHJ-RUZDIDTESA-N/SDF?record_type=3d > CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=C(O2)C=CC=C3)=CC=C1)C(O)=O > InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1 > ZHKNLJLMDFQVHJ-RUZDIDTESA-N > C28H30N2O6 > 490.556 > 490.210386694 > 7 > 66 > 53.85930507669053 > 0 > 1 > 0 > 0 > (2R)-2-(3-{[(1,3-benzoxazol-2-yl)[3-(4-methoxyphenoxy)propyl]amino]methyl}phenoxy)butanoic acid > 5.22 > 5.794569148000003 > -4.37 > 1 > 4 > -1 > 3.941537000246488 > 0.38707009962420624 > 94.26000000000002 > 134.68410000000006 > 13 > 0 > 2.12e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$