MIB Mrv0541 02241213552D 15 16 0 0 0 0 999 V2000 -2.3368 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 2.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END > DB08186 > drugbank > CN1C=C(\C=C\C(C)=O)C2=CC=CC=C12 > InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+ > HCYQBFAGILCNRB-BQYQJAHWSA-N > C13H13NO > 199.2484 > 199.099714043 > 1 > 28 > -2.155859121208877e-13 > 22.85825751566968 > 1 > 0 > 0 > 1 > (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one > 2.43 > 2.788149841333333 > -3.15 > 0 > 0 > 2 > 0 > 19.666379622372318 > -5.071571613546091 > 22.0 > 62.594200000000015 > 2 > 1 > 1.42e-01 g/l > biotin > 1 > DB08186 > experimental > (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE $$$$