135390916 -OEChem-06022111443D 62 65 0 1 0 0 0 0 0999 V2000 -3.8280 2.8804 0.8649 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 2.5354 -0.6679 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 3.0517 -1.2344 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1796 -3.6514 1.1439 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 -2.0956 2.6307 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 -2.4399 1.0975 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 0.4703 2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.8052 -1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4445 -1.6572 -0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.1914 -1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -1.2128 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -0.0763 0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6071 -0.5097 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -0.4795 -0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7871 0.6187 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.2528 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 0.8242 0.9005 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8765 0.5199 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -1.4545 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -0.9175 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 0.7700 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 1.8443 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 0.8250 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -1.4151 -2.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0067 2.9739 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 1.9547 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 3.0291 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -0.9367 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -1.0948 -3.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 -1.8452 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 0.4138 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 -1.4032 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 0.8556 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -0.0528 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 2.2993 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -2.3749 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 0.3733 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -1.1643 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 0.7947 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 1.6074 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -2.2180 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 -1.5207 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 1.8867 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 0.2137 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 -2.1082 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 0.6125 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 1.1340 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -1.7575 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 -2.3652 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 1.0498 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 1.8424 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.0048 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -2.5070 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 3.8080 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 1.9955 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 3.9068 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -0.0162 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -1.5082 -3.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -1.5138 -4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -2.8963 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 1.1215 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 0.2918 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 50 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 20 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 M END > DBMET01398 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCWJCWUZMPITLV-OYGALRCHSA-N/SDF?record_type=3d > C[C@@H](OC[C@]1(CC[C@]2(CN1)NC(=O)C[C@@H]2O)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F > InChI=1S/C25H26F6N2O3/c1-15(16-9-18(24(26,27)28)11-19(10-16)25(29,30)31)36-14-23(17-5-3-2-4-6-17)8-7-22(13-32-23)20(34)12-21(35)33-22/h2-6,9-11,15,20,32,34H,7-8,12-14H2,1H3,(H,33,35)/t15-,20+,22-,23-/m1/s1 > FCWJCWUZMPITLV-OYGALRCHSA-N > C25H26F6N2O3 > 516.484 > 516.184761683 > 4 > 62 > 1.0055670268865955 > 46.37785384326592 > 1 > 3 > 0 > 0 > (4S,5R,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-4-hydroxy-8-phenyl-1,7-diazaspiro[4.5]decan-2-one > 3.26 > 4.084102888 > -4.83 > 1 > 1 > 4 > 1 > 14.26736910842917 > 11.98346811619987 > 7.850999550197281 > 70.59 > 119.48530000000001 > 7 > 0 > 7.72e-03 g/l > (4S,5R,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-4-hydroxy-8-phenyl-1,7-diazaspiro[4.5]decan-2-one > 0 $$$$