70627592 -OEChem-05052403032D 66 67 0 0 0 0 0 0 0999 V2000 2.0000 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3004 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6804 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 30 1 0 0 0 0 2 66 1 0 0 0 0 3 30 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 18 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 20 23 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 M END > 70627592 > 1 > 479 > 3 > 1 > 15 > AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyCIAAAgCIAqDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA== > 4-(2-tridecylbenzoyl)benzoic acid > 4-[oxo-(2-tridecylphenyl)methyl]benzoic acid > 4-(2-tridecylbenzoyl)benzoic acid > 4-(2-tridecylbenzoyl)benzoic acid > 4-(2-tridecylphenyl)carbonylbenzoic acid > 4-(2-tridecylbenzoyl)benzoic acid > InChI=1S/C27H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-16-13-14-17-25(22)26(28)23-18-20-24(21-19-23)27(29)30/h13-14,16-21H,2-12,15H2,1H3,(H,29,30) > UHPDRQGGAMGTMD-UHFFFAOYSA-N > 9.5 > 408.26644501 > C27H36O3 > 408.6 > CCCCCCCCCCCCCC1=CC=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O > CCCCCCCCCCCCCC1=CC=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O > 54.4 > 408.26644501 > 0 > 30 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 17 8 16 19 8 17 20 8 19 22 8 20 23 8 22 23 8 24 25 8 24 26 8 25 27 8 26 28 8 27 29 8 28 29 8 $$$$