9880 -OEChem-09051812493D 58 62 0 1 0 0 0 0 0999 V2000 3.3129 3.5541 -0.4767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.3295 -1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.5592 -1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -0.0566 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 0.5725 -1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -0.4173 0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1296 -0.4133 0.3111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2595 -1.7648 0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8278 -0.2646 0.8067 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9902 0.9074 0.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4500 0.9153 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6090 -1.8027 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3844 -2.2123 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -1.6392 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.5833 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 0.0556 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8820 2.1238 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 0.7971 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 1.5927 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -0.2560 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 2.1080 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 -0.2282 2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.5489 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 2.0486 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 0.7098 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 -0.6646 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -2.1680 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -0.0068 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.4697 -3.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -0.4601 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -2.5466 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 0.7901 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 0.9704 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -2.6028 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -1.5619 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -3.2676 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.7218 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -2.5636 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -1.7084 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -2.4487 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 2.9367 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 2.5189 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 1.9200 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 2.0815 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 -0.3248 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 0.7045 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -1.0474 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 3.0728 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -0.2521 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.6654 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -1.0929 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 1.5562 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -2.5320 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -2.5714 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 -2.5367 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 -1.5553 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 0.0259 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 -0.2089 -3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 26 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 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 41 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB04839 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWFYSQMTEOIJJG-FDTZYFLXSA-N/SDF?record_type=3d > [H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H] > InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1 > UWFYSQMTEOIJJG-FDTZYFLXSA-N > C24H29ClO4 > 416.938 > 416.175437123 > 3 > 58 > 44.64003432789231 > 1 > 0 > 0 > 1 > (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-15-yl acetate > 3.81 > 3.6388569373333333 > -5.44 > 0 > 5 > 0 > 17.829681246045016 > -5.60002622848816 > 60.440000000000005 > 111.80949999999997 > 3 > 1 > 1.52e-03 g/l > (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-15-yl acetate > 0 $$$$