312145 -OEChem-05221821173D 55 59 0 1 0 0 0 0 0999 V2000 -0.6803 -2.3798 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -0.9945 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 3.1995 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 -0.1386 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 3.4454 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -2.4799 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 0.3379 0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -3.7619 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.3305 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3327 1.1616 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3278 0.0356 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -1.1022 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.0331 0.8545 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8783 1.1606 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -1.1934 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1647 2.4351 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 0.5950 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 1.9063 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 0.8373 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 1.1878 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.1991 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0573 2.4247 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 2.2926 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -0.0588 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.3169 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -1.4109 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 0.2205 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 2.5917 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -3.5214 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -4.4623 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.7431 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 0.6705 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -1.4872 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -1.7364 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -1.3226 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 3.0080 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 3.0976 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8086 1.7029 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3331 2.5898 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 1.8316 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 0.1687 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 0.8930 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 -2.1403 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 0.7349 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -1.0168 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.0911 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -0.5187 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -1.6440 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 3.1703 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -4.7129 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -4.0043 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -5.3832 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -3.0246 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -3.5769 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -1.8680 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > DB08059 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QDLHCMPXEPAAMD-QAIWCSMKSA-N/SDF?record_type=3d > [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C > InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 > QDLHCMPXEPAAMD-QAIWCSMKSA-N > C23H24O8 > 428.4319 > 428.147117744 > 5 > 55 > 42.97866492702228 > 1 > 0 > 0 > 1 > (1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate > 2.31 > 1.4426177013333332 > -3.55 > 0 > 5 > 0 > -3.18707004101998 > 109.11 > 106.8572 > 4 > 1 > 1.21e-01 g/l > (1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate > 0 $$$$