63046 -OEChem-09211810273D 73 77 0 1 0 0 0 0 0999 V2000 -9.6978 -0.1317 -0.5866 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 0.1194 -1.3123 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 1.0044 -1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -2.4085 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 -1.1510 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 0.1439 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4830 -0.3170 -1.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 2.0300 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4105 0.5366 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5348 0.9303 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4212 -1.3481 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 0.0076 0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4848 1.1492 0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8320 0.7194 0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4406 -0.4302 -0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2381 0.7986 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7213 2.3007 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -1.0977 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 2.1418 0.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4241 -1.5877 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8761 -0.8593 0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7899 1.9225 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -0.5680 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.5230 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 0.4106 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 0.0763 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 3.3676 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -1.5321 1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -1.8700 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 0.5796 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 0.9415 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 -1.7073 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 -0.4708 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 0.8082 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -0.1226 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 0.2711 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 -1.3921 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 -0.6164 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6432 -2.2797 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -1.8919 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 1.4817 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 0.3654 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 2.2146 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.2709 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -0.7295 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -1.9490 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 2.0839 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 -2.2343 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 2.6777 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.4023 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 0.0603 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -1.5603 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -0.6610 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 1.2026 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 2.4061 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 3.2966 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 4.2612 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 3.5438 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.9894 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 -2.5646 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 -1.5879 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 0.1504 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 -2.8134 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -1.8601 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4585 1.4969 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.5725 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 1.5308 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 -2.4775 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1842 1.2680 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -1.7162 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -3.2711 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7325 -2.5975 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9642 1.3384 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 1 38 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 62 1 0 0 0 0 4 20 1 0 0 0 0 4 64 1 0 0 0 0 5 26 2 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 33 2 0 0 0 0 8 34 2 0 0 0 0 9 73 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 27 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 69 1 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > DB14703 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TWQWRHIQRAZHPR-XNXCGYEVSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=CC(=C3)S(O)(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C29H33FO9S/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38)/t16-,21+,22+,23+,26+,27+,28+,29+/m1/s1 > TWQWRHIQRAZHPR-XNXCGYEVSA-N > C29H33FO9S > 576.63 > 576.18293198 > 8 > 73 > 57.92780826261861 > 1 > 3 > 0 > 0 > 3-({2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}carbonyl)benzene-1-sulfonic acid > 1.87 > 1.2153805228312664 > -4.10 > 1 > 5 > -1 > 12.442533871318037 > -2.5191463599109847 > -3.3933772467322623 > 155.27 > 142.93739999999994 > 6 > 0 > 4.57e-02 g/l > 3-({2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}carbonyl)benzenesulfonic acid > 0 $$$$