636374 -OEChem-02072010473D 73 76 0 1 0 0 0 0 0999 V2000 -3.0917 2.6540 0.6545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 1.0674 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -2.4456 -1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 0.8427 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 -1.1692 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 2.0066 0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 -0.8498 2.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -3.2386 0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 0.0638 -0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6465 1.1407 -0.6995 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0727 0.6493 -1.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4174 -0.5709 -0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7037 0.9157 -0.5658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1070 2.3484 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -1.0870 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 2.2707 -1.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2946 -1.6605 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8908 -1.1047 -0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1307 1.7800 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5300 -0.4612 -2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 1.2442 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 0.0906 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 0.2968 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 3.5005 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -1.7836 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -2.1536 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 0.1668 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 -1.0263 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -2.0815 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.8567 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1567 -0.9180 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 2.5170 2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 3.3964 3.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 -2.3356 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -2.3317 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 -3.5904 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 1.4242 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 0.3082 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -0.1758 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 3.2866 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 2.2796 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.7389 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.9047 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.2721 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -2.3549 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 2.5400 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 0.2338 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 -0.6162 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -1.4087 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2751 2.0542 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 0.9082 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 3.6753 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 3.5944 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 4.3782 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -1.2065 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 -1.9046 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -2.7926 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 -3.0493 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -1.8898 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 1.0338 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -1.0970 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -1.8261 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 -2.8751 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 1.7236 3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 3.1088 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 4.2074 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 3.8408 3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 2.8186 3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -1.4574 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 -2.2501 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9743 -4.4835 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 -3.5574 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 -3.6972 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 17 1 0 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 34 2 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 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 39 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 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 17 45 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 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > DBSALT000893 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJHCCTTVDRAMEH-DUUJBDRPSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C > InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1 > DJHCCTTVDRAMEH-DUUJBDRPSA-N > C28H37ClO7 > 521.05 > 520.2227812 > 5 > 73 > -1.815112035955193e-08 > 54.90981701168503 > 1 > 1 > 0 > 0 > 2-[(1R,2R,3aS,3bS,4R,9aR,9bS,10S,11aS)-4-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1-(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate > 3.28 > 3.9671123243333333 > -5.27 > 1 > 0 > 4 > 0 > 15.643985950902188 > 14.795835963093445 > -2.8524926219600024 > 106.97 > 135.16519999999997 > 8 > 0 > 2.81e-03 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 $$$$