101772 -OEChem-09011814303D 59 62 0 1 0 0 0 0 0999 V2000 4.1618 -3.0582 -0.2900 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -0.0219 1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 2.1715 -1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.6542 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 0.5184 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 0.4294 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4818 -1.2937 0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.2446 -0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1860 -0.9367 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2172 -0.8191 -0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8982 0.4860 -0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4138 -0.2372 0.4101 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4664 1.5279 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -2.1633 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 1.7424 -0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3998 0.6275 -0.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4615 -1.7568 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -2.0628 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 0.3849 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -1.9372 -0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1193 -0.6782 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 0.4791 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 0.8516 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 1.8236 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.7324 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -0.3235 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 1.7733 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 0.4867 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 -0.0955 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3468 0.9154 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -0.9553 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -0.7657 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 0.3538 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 1.4928 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 2.4003 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 -3.0510 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -2.4012 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 2.5741 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -2.0310 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -2.3207 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -2.9554 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -2.2515 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 0.3503 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.4081 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 1.3388 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 -1.9336 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 1.8759 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 0.6811 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.1812 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 2.8047 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 0.9350 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 2.9211 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -1.6712 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -1.0527 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -0.8306 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 2.6701 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3790 1.6488 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1563 1.4065 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3161 0.4115 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 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 31 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB14637 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CYMBAKFTWRNHPS-APRQOCPKSA-N/SDF?record_type=3d > CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C > InChI=1S/C23H29FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,27,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1 > CYMBAKFTWRNHPS-APRQOCPKSA-N > C23H29FO6 > 420.477 > 420.194816817 > 5 > 59 > 42.94315298404934 > 1 > 2 > 0 > 1 > 2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-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 > 1.64 > 1.3743960416666654 > -4.01 > 0 > 4 > 0 > 14.688902684965107 > 12.611405898862085 > -2.851470914911161 > 100.9 > 107.4682 > 4 > 1 > 4.14e-02 g/l > 2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 0 $$$$