49840582 -OEChem-12152013143D 38 40 0 0 0 0 0 0 0999 V2000 3.7756 1.7549 0.5028 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2978 0.7625 -1.7513 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 0.7472 -0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -1.6848 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 2.0903 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 3.0141 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 1.0629 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 2.1124 1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -1.2356 0.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -0.2294 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.3567 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -0.0327 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -0.3280 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 1.0745 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 1.1062 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.5861 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -1.5614 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -0.0174 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -2.6870 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 0.3734 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.3940 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 0.3878 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -0.3794 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1084 0.0111 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 -2.0049 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -2.0558 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 2.0590 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -3.4732 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -3.6490 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 0.6651 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 -0.6979 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7580 -0.6717 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1889 0.0225 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -2.0593 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -1.2286 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -2.9762 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 3.8211 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 1.4729 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 14 2 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > DB16172 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZDWFMAHQGDEALT-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OP(O)(O)=O)C2=C(NC(=CC2=O)C2=CC(F)=CC=C2)C=C1 > InChI=1S/C16H13FNO6P/c1-23-14-6-5-11-15(16(14)24-25(20,21)22)13(19)8-12(18-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,19)(H2,20,21,22) > ZDWFMAHQGDEALT-UHFFFAOYSA-N > C16H13FNO6P > 365.253 > 365.046452304 > 6 > 38 > -1.8457646435894737 > 32.851958654375736 > 1 > 3 > 0 > 1 > {[2-(3-fluorophenyl)-6-methoxy-4-oxo-1,4-dihydroquinolin-5-yl]oxy}phosphonic acid > 2.02 > 2.2754346949999995 > -4.20 > 0 > -2 > 3 > -2 > 6.56195140816662 > 1.587229206430539 > 0.29738057729827977 > 105.09 > 90.23520000000002 > 4 > 1 > 2.31e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$