10023285 -OEChem-12161913563D 55 58 0 1 0 0 0 0 0999 V2000 1.3298 0.1153 1.2845 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 -0.1361 1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 2.5456 -0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 -0.0787 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 2.3919 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 0.1174 1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 0.1375 -0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9126 -1.0838 0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4839 -0.9869 -0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1214 -0.3265 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2058 0.2909 -0.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7907 -2.2854 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 -1.8250 -0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1345 1.3821 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 0.4378 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3105 -2.2503 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 1.5085 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 0.3567 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -2.1360 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.8875 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 0.4565 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -2.7222 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 0.7204 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 1.5971 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.9828 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.9294 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 1.5062 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 0.2077 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -1.1293 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -0.9108 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -2.5408 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -3.1717 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 -1.9308 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 1.3347 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 2.2978 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 -3.1270 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -2.4323 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 1.2200 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 0.5571 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -0.5051 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -2.1185 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.0366 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 -2.3743 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -3.7480 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -2.7563 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -0.4903 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 1.7147 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 0.6801 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -0.0017 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 2.5885 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 -1.9377 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 2.4945 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 2.1366 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 2.3795 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 1.9414 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 55 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > DBMET02919 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RQGQBZQDYVUXCW-RLMYIHAOSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-16,24,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19+,20+,21+,22+/m1/s1 > RQGQBZQDYVUXCW-RLMYIHAOSA-N > C22H27FO5 > 390.451 > 390.184252132 > 5 > 55 > -3.752435693026413e-06 > 40.18230760782266 > 1 > 2 > 0 > 1 > (1R,2R,3aS,3bS,9aS,9bR,11aS)-9b-fluoro-1-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione > 1.89 > 2.2450973853333327 > -4.12 > 0 > 0 > 4 > 0 > 13.902093638874216 > 12.441138980286693 > -3.330181517494245 > 91.67 > 101.67059999999998 > 2 > 1 > 2.94e-02 g/l > (3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$