289085 -OEChem-10061700273D 77 81 0 1 0 0 0 0 0999 V2000 -9.5819 -0.0974 0.5112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 0.0479 1.3936 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 0.8656 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 2.9552 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -2.5017 -1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 0.0789 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -1.7073 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 -1.1220 0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 4.0523 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -2.9328 1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -0.0728 -0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8515 1.0951 -0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6101 0.7495 -0.7990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1674 0.6422 -0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0742 -0.4341 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0282 2.0376 -0.9582 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5189 2.2695 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.2093 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.6274 0.1022 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5922 -0.7914 -0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4990 1.9831 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -0.5578 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 0.4815 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -0.1039 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 2.2280 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -1.8166 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 1.7114 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -1.3917 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -2.1552 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 0.2461 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -1.0838 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 2.8789 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 2.2636 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 -0.9362 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 2.9553 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4143 -1.5237 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -2.6211 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8976 -1.6566 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9452 -3.1987 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 1.3510 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 0.4712 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 2.1865 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 3.2338 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 2.2374 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -0.8936 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -2.0828 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -2.2366 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 2.5618 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 2.6256 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 0.2033 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -1.4386 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -0.8494 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -2.7536 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -1.4184 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -0.8097 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -1.4263 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 -2.4226 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -3.2541 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 -2.8676 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 -2.6560 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 1.0582 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -1.8477 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 -0.5567 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 2.8818 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.3338 3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 3.9231 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 1.8609 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 3.2907 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 1.6662 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 2.8680 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2634 -0.7953 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 -2.4964 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0720 -2.3674 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4457 -1.9850 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6402 -3.7125 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4261 -3.9232 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -2.4035 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 19 1 0 0 0 0 5 58 1 0 0 0 0 6 24 2 0 0 0 0 7 31 1 0 0 0 0 7 37 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 9 35 2 0 0 0 0 10 37 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 35 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 36 38 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > DB13664 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QNXUUBBKHBYRFW-QWAPGEGQSA-N/SDF?record_type=3d > CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC(C=O)=C4C=C(CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C)OCCCl > InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1 > QNXUUBBKHBYRFW-QWAPGEGQSA-N > C29H38ClFO8 > 569.06 > 568.223924 > 7 > 77 > 58.685962912984486 > 1 > 1 > 0 > 0 > 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxoethyl acetate > 3.34 > 2.071971197666664 > -4.81 > 1 > 5 > 0 > 15.464774094356201 > 13.643155988439663 > -3.389340793585064 > 108.36000000000003 > 141.36109999999996 > 8 > 0 > 8.75e-03 g/l > 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxoethyl acetate > 0 $$$$