51040 -OEChem-10051722103D 45 46 0 0 0 0 0 0 0999 V2000 -0.4151 2.5485 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 2.4614 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5843 -1.8225 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 -0.9746 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 -0.3429 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9219 -0.0266 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 -2.2159 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 -1.4013 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 -1.1047 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 0.9543 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 0.7843 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.5316 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 1.5274 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.3819 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 0.5577 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 1.2558 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 0.4369 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -0.8773 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 1.0256 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.6433 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 0.2598 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -1.0747 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7001 -1.1785 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0248 0.8661 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 0.2891 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8981 -0.5276 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -1.9537 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -3.0013 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 -2.6603 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -2.1706 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 -1.8158 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 -0.5476 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 -2.1295 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 1.5758 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -1.1484 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 2.5545 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -0.3050 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 0.2314 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -1.3384 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 2.0618 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -2.6813 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 0.7636 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4695 -0.8619 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 -0.3540 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5035 -1.9192 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 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 23 45 1 0 0 0 0 M END > DB09495 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XNEFYCZVKIDDMS-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C > InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 > XNEFYCZVKIDDMS-UHFFFAOYSA-N > C20H22O3 > 310.393 > 310.156894568 > 3 > 45 > 34.85780327493255 > 1 > 0 > 0 > 1 > 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione > 4.98 > 4.5647458346666685 > -5.70 > 0 > 2 > 0 > 9.87709864978138 > -4.837519161004551 > 43.370000000000005 > 91.75109999999998 > 6 > 1 > 6.22e-04 g/l > avobenzone > 0 $$$$