2449 -OEChem-10061700343D 52 53 0 1 0 0 0 0 0999 V2000 -1.3245 0.1868 1.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -3.7727 -1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6609 0.9451 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 -0.3970 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 1.0281 -0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2627 1.6295 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.8837 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -0.4359 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 1.4199 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.7735 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -1.4357 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 0.6906 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -0.7296 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -2.1498 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -2.8561 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -3.1495 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 3.1012 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 1.1025 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 1.1830 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -1.2572 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -2.3283 2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -4.6135 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 3.7854 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 1.7867 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 3.1281 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 0.4812 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 1.1840 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 2.6418 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 1.7502 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -0.1699 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 0.8968 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 2.4879 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 1.3376 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.3872 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 0.8242 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 3.6640 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 0.0698 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 1.0163 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 2.2563 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -1.4261 -3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -1.9690 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.2721 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -3.3480 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -1.6927 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -2.0526 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -5.1075 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 -4.8032 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -5.1014 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 4.8310 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 1.2774 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 3.6614 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4994 0.4965 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 52 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 26 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > DB06739 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZBVKEHDGYSLCCC-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O > InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24) > ZBVKEHDGYSLCCC-UHFFFAOYSA-N > C22H26O4 > 354.446 > 354.183109317 > 4 > 52 > 39.76601414894483 > 1 > 1 > 0 > 1 > 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid > 3.35 > 5.374309062666667 > -4.99 > 0 > 2 > -1 > 4.300119375364979 > -7.910929003137934 > 71.44 > 102.37219999999996 > 8 > 0 > 3.59e-03 g/l > seratrodast > 0 $$$$