10345214 -OEChem-10051723543D 63 65 0 1 0 0 0 0 0999 V2000 2.6892 3.0733 1.6318 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 4.5184 1.6397 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -0.4575 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 1.1313 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 -0.1299 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 1.3443 -4.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -2.2423 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -2.4274 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -3.5622 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -3.1249 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -1.4867 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -2.9320 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -0.9725 1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 -1.7904 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 -2.3459 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -4.3256 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.7957 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 0.1247 2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 -1.5282 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -0.8765 0.4893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9665 0.4040 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -0.4167 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.3651 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 1.8577 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 1.6104 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 2.3499 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 2.8357 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 2.0894 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 3.3323 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 3.5753 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 1.0274 -1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 0.7753 -2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -1.8375 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -4.2357 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 -4.1664 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -2.0127 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -0.6576 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -3.1052 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -3.8418 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -2.7375 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -2.2327 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -1.3507 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -2.8810 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -5.1038 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -4.7837 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -4.0942 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -1.2418 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -2.6226 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 0.7547 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 -2.1671 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -1.4363 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 1.2616 3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 -0.1868 3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 0.9843 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 0.0884 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 0.0958 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.8565 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 1.7887 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 3.0278 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 3.9134 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.0837 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.3501 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -0.2735 -3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 32 1 0 0 0 0 5 63 1 0 0 0 0 6 32 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 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 27 2 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > DB05255 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FQJISUPNMFRIFZ-HXUWFJFHSA-N/SDF?record_type=3d > CC(C)(CC1CC2=C(C1)C=CC=C2)NC[C@@H](O)COC1=CC(CCC(O)=O)=CC(F)=C1F > InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1 > FQJISUPNMFRIFZ-HXUWFJFHSA-N > C25H31F2NO4 > 447.523 > 447.222114808 > 5 > 63 > 47.7780896593452 > 1 > 3 > 0 > 1 > 3-{3-[(2R)-3-{[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy]-4,5-difluorophenyl}propanoic acid > 2.37 > 2.208163674042604 > -5.49 > 1 > 3 > 0 > 14.087680848172251 > 3.227717930547532 > 9.95787752859128 > 78.79 > 118.3627 > 11 > 1 > 1.45e-03 g/l > ronacaleret > 0 $$$$