6216 -OEChem-02072010343D 65 68 0 1 0 0 0 0 0999 V2000 -2.1122 -0.3216 1.2332 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.3247 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 2.8015 0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 -2.2675 -1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 0.3861 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -2.0491 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 -0.7410 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 4.6842 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 -4.2274 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -0.0902 -0.5455 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0559 1.0465 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4746 0.8375 -0.7149 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0574 -0.5009 -0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2204 0.4765 0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3744 -1.3901 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 2.3243 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.7027 -0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1867 1.9730 -0.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5522 -0.7336 -0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3709 2.0355 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 -0.2501 -2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 1.8253 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 0.5243 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.2163 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 -0.9672 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -1.9678 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 0.5158 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -1.6852 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -1.9825 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 -0.7374 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 4.1471 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 4.8920 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -3.3622 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 -3.6015 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.0693 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 0.7800 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -1.3225 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -2.2429 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 2.5737 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 3.1584 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -2.5009 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.1508 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 2.9460 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 2.2142 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -0.4013 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 0.6199 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -1.1179 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 1.8235 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 2.6776 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 -0.2555 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -1.9715 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -0.8642 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -2.9214 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 0.8830 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -2.9937 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 1.4269 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -2.2663 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -1.8973 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -2.9035 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 4.5899 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 4.6968 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 5.9656 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 -2.9774 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 -3.3829 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -4.6510 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 33 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > DBSALT000859 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGMPVBXKDAHORN-RBWIMXSLSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 > XGMPVBXKDAHORN-RBWIMXSLSA-N > C25H31FO8 > 478.513 > 478.200296121 > 6 > 65 > -1.899100347972707e-05 > 48.44309214153291 > 1 > 2 > 0 > 1 > 2-[(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-2-(acetyloxy)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.05 > 1.1239440669999996 > -4.30 > 1 > 0 > 4 > 0 > 13.649723743453677 > 11.726689461181124 > -3.3934352295709274 > 127.19999999999999 > 117.68579999999997 > 6 > 1 > 2.41e-02 g/l > (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$