OX1 Mrv0541 02241214012D 22 25 0 0 0 0 999 V2000 1.4506 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 1.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.3790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2221 1.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0917 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 1.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 2.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -2.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 6 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 1 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB08332 > drugbank > C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1 > InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+ > InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N > 4 > 30.860887474528017 > 1 > 1 > 296.104859 > 0 > C18H16O4 > 1 > 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid > 3.67 > 3.3102174296666664 > -4.31 > 296.3172 > 0 > 4 > -1 > 4.117313863972055 > -4.9188379768206225 > 55.76 > 80.2374 > 3 > 1 > 1.44e-02 g/l > 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid > 0 > DB08332 > experimental > [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE $$$$