6436 -OEChem-02072010323D 62 66 0 1 0 0 0 0 0999 V2000 1.5886 0.4227 -1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.6258 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.1967 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7860 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9043 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -2.5348 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 1.0314 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.6820 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5671 0.5920 0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8800 0.2984 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7639 -0.0396 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6048 -0.4536 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9017 1.0724 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4767 1.3801 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.3850 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -1.6892 -0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1315 -0.7066 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6098 1.6058 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -1.6438 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.3769 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 1.9030 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -1.0170 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.6436 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -1.6920 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.3051 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -2.1367 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 1.8921 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 2.9702 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 1.1958 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.7594 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 0.5283 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.1933 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.3286 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 0.8354 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 1.0185 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.4512 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.7600 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.3326 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -2.0104 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.0713 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 2.3232 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.2281 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -2.5967 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -1.8830 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 0.8016 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 2.3467 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -1.4948 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -2.7365 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -1.6288 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -2.2674 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -3.4259 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -3.0003 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -1.8178 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 1.6266 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.1566 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.8654 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 3.0021 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 2.7648 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 3.9670 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 2.1589 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.2494 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.7832 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 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 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END > DBSALT000860 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YNDXUCZADRHECN-JNQJZLCISA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 > YNDXUCZADRHECN-JNQJZLCISA-N > C24H31FO6 > 434.504 > 434.210466881 > 6 > 62 > 0.0011483330133983504 > 44.709734761944254 > 1 > 2 > 0 > 1 > (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 > 2.31 > 1.9441178619999984 > -4.01 > 0 > 0 > 5 > 0 > 14.017273584947054 > 13.403958891976014 > -3.332086186088589 > 93.06000000000002 > 111.58980000000001 > 2 > 1 > 4.23e-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 $$$$