441336 -OEChem-02212014573D 65 69 0 1 0 0 0 0 0999 V2000 1.8866 1.4195 -0.7931 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 -2.7258 -2.2653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.1521 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -2.5735 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -2.5999 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -0.1311 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 2.4489 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 2.6062 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -1.4144 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 -0.4167 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5770 -0.5605 1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2227 -0.3362 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1101 -1.0201 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7659 -0.5737 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 -1.1501 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -0.8451 1.8825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4994 -1.2123 -1.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8099 -0.5008 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1911 0.3591 2.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.9030 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.2464 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 0.4247 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -2.0222 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 0.2391 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -1.9336 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -0.1878 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 1.3691 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -2.2585 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.7513 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 0.6020 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 1.5905 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 2.0557 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 2.9562 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 4.2054 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 3.9389 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.6053 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.5826 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -1.4206 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.3205 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.1648 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -1.8819 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -1.7789 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.8742 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.0949 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.4030 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -3.1774 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -3.5752 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -3.1545 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -0.7329 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 0.9883 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 1.2415 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.0144 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 0.3127 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.3758 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -2.6224 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -1.9367 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -0.7873 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -3.0538 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.0125 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -3.0757 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -1.3669 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.9163 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 2.7731 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 5.1782 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 4.5541 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > DB14512 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WOFMFGQZHJDGCX-ZULDAHANSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 > WOFMFGQZHJDGCX-ZULDAHANSA-N > C27H30Cl2O6 > 521.429 > 520.141944106 > 4 > 65 > 0.0016083712476220988 > 52.31107211029338 > 0 > 1 > 0 > 0 > (1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate > 4.27 > 5.055208110333334 > -4.68 > 0 > 0 > 5 > 0 > 15.153326791372162 > 13.836217227286424 > -3.0953735661808497 > 93.80999999999999 > 132.49989999999997 > 5 > 0 > 1.08e-02 g/l > nasonex > 0 $$$$