24955007 -OEChem-10051722383D 70 73 0 1 0 0 0 0 0999 V2000 8.4535 2.3142 -0.8524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 2.2689 -3.3099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -1.2295 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -3.3190 3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 -1.6374 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 2.8255 -0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -2.7904 -2.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 3.2898 2.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 3.0163 2.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -1.7531 0.9817 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -3.4987 -0.8428 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -0.3714 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -1.2168 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 0.1244 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 0.8018 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -2.3161 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -1.0231 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 0.7150 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -0.4709 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -2.8089 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -2.2485 2.7030 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8509 1.5908 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 -0.8335 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -1.1336 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1383 1.2504 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3715 0.0445 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.7351 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -1.1321 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 0.5966 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 1.5311 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -0.1977 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 1.1339 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 3.5040 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -2.5178 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 4.9909 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 2.9041 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 3.2448 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -4.9133 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -1.6938 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.5721 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 0.8694 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.6148 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 1.7646 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 0.6324 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -2.8289 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -3.0617 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -1.6967 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -0.5812 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 -3.4911 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -3.4440 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -1.8696 3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 2.5133 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 -1.7665 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.2657 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -0.8392 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3752 -0.2201 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -4.0056 3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 0.8801 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -0.5032 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 5.1628 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 5.3845 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 5.5721 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 2.8297 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.9321 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 3.5595 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 -3.2276 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -5.3262 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -5.3866 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -5.0833 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 3.1173 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 32 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 4 57 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 34 2 0 0 0 0 8 37 1 0 0 0 0 8 70 1 0 0 0 0 9 37 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 34 1 0 0 0 0 11 38 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > DB12002 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HVTUHSABWJPWNK-SFHVURJKSA-N/SDF?record_type=3d > CNC(=O)C1=C(OC[C@@H](O)CN2CCC3(CC4=CC(Cl)=CC=C4O3)CC2)C=C(OC(C)(C)C(O)=O)C(Cl)=C1 > InChI=1S/C27H32Cl2N2O7/c1-26(2,25(34)35)37-23-12-22(19(11-20(23)29)24(33)30-3)36-15-18(32)14-31-8-6-27(7-9-31)13-16-10-17(28)4-5-21(16)38-27/h4-5,10-12,18,32H,6-9,13-15H2,1-3H3,(H,30,33)(H,34,35)/t18-/m0/s1 > HVTUHSABWJPWNK-SFHVURJKSA-N > C27H32Cl2N2O7 > 567.46 > 566.1586568 > 8 > 70 > 59.20976254894188 > 1 > 3 > 0 > 0 > 2-{2-chloro-5-[(2S)-3-{5-chloro-3H-spiro[1-benzofuran-2,4'-piperidine]-1'-yl}-2-hydroxypropoxy]-4-(methylcarbamoyl)phenoxy}-2-methylpropanoic acid > 3.81 > 0.6917827709196978 > -4.99 > 1 > 4 > 0 > 13.573079178466632 > 2.717115536296231 > 8.218577773105922 > 117.56 > 143.02589999999998 > 9 > 0 > 5.82e-03 g/l > 2-{2-chloro-5-[(2S)-3-{5-chloro-3H-spiro[1-benzofuran-2,4'-piperidine]-1'-yl}-2-hydroxypropoxy]-4-(methylcarbamoyl)phenoxy}-2-methylpropanoic acid > 0 $$$$