69866668 -OEChem-03282410212D 32 32 0 0 0 0 0 0 0999 V2000 5.4641 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 69866668 > 1 > 217 > 4 > 2 > 6 > AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeCClwBUIuAeI5CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA== > 5-(3-hydroxy-4-methyl-phenoxy)pentanoic acid > 5-(3-hydroxy-4-methylphenoxy)pentanoic acid > 5-(3-hydroxy-4-methylphenoxy)pentanoic acid > 5-(3-hydroxy-4-methylphenoxy)pentanoic acid > 5-(4-methyl-3-oxidanyl-phenoxy)pentanoic acid > 5-(3-hydroxy-4-methyl-phenoxy)valeric acid > InChI=1S/C12H16O4/c1-9-5-6-10(8-11(9)13)16-7-3-2-4-12(14)15/h5-6,8,13H,2-4,7H2,1H3,(H,14,15) > ZAIPMXIYDBSKKS-UHFFFAOYSA-N > 2.1 > 224.10485899 > C12H16O4 > 224.25 > CC1=C(C=C(C=C1)OCCCCC(=O)O)O > CC1=C(C=C(C=C1)OCCCCC(=O)O)O > 66.8 > 224.10485899 > 0 > 16 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 13 8 10 15 8 11 13 8 12 15 8 9 11 8 9 12 8 $$$$