10404245 -OEChem-06261809173D 48 50 0 1 0 0 0 0 0999 V2000 4.1564 2.4678 0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 1.1289 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 0.6755 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 3.1347 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -1.5973 -0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1079 -2.2720 -0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2217 -1.4695 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -1.5575 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -2.3396 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -3.7584 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.8010 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -0.3044 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 0.5774 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -1.5906 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 -0.3955 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 0.9150 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.1419 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 0.3774 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -0.9937 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 0.7625 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 2.0729 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 1.9967 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 2.4521 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 -0.6233 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.5866 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -2.2345 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -0.8952 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -2.4580 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -2.2441 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -1.3467 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 -2.5652 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 -3.2824 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 -1.7242 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -4.3307 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -3.9012 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -4.2059 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 1.1916 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -2.6700 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 -1.3824 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 0.9875 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.5927 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 3.0314 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 2.8865 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 3.0713 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 2.8965 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5314 -1.0537 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 -1.2868 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4947 -0.5052 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > DB14129 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QDDILOVMGWUNGD-UONOGXRCSA-N/SDF?record_type=3d > COC1=CC(C[C@H](C)[C@H](C)CC2=CC3=C(OCO3)C=C2)=CC=C1O > InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1 > QDDILOVMGWUNGD-UONOGXRCSA-N > C20H24O4 > 328.408 > 328.167459253 > 4 > 48 > 37.110105060128205 > 1 > 1 > 0 > 1 > 4-[(2S,3R)-4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol > 4.86 > 5.134780911 > -5.06 > 1 > 3 > 0 > 10.275429206619169 > -4.506185107463003 > 47.92 > 92.9064 > 6 > 0 > 2.85e-03 g/l > macelignan > 0 $$$$