6438744 -OEChem-06181814483D 63 64 0 0 0 0 0 0 0999 V2000 -3.2084 -3.5583 2.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 5.0271 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -5.1410 0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 3.3354 -1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 0.1886 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 -0.4980 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -1.7988 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 0.1774 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 -1.5346 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -0.5880 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 1.6274 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -0.5506 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 1.0224 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.6204 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 0.6432 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.4290 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 2.8047 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 0.8743 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 1.4677 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 0.9037 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.4801 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 1.6785 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.5291 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -0.6814 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 0.8837 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -2.8311 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 2.9884 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -1.9832 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -3.0580 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 -3.9523 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 3.7537 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -0.6922 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 0.1740 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -2.2619 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -2.5165 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 -1.1159 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -2.4983 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 1.6167 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 2.2373 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 2.1372 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -1.5678 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -0.6211 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -0.0267 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 2.0150 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -0.7484 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -1.4653 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 0.3082 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -0.3700 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 3.3532 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 2.7389 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 3.4259 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -0.1282 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 2.4171 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -1.3219 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 0.1482 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 0.4036 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 0.1240 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0713 1.5368 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 3.5561 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -2.1597 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 -4.0646 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -4.3216 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 5.5818 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 62 1 0 0 0 0 2 31 1 0 0 0 0 2 63 1 0 0 0 0 3 30 2 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB14097 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XKKDQOHDTASHCE-PAZAWXFKSA-N/SDF?record_type=3d > [H]\C(=C(\[H])C1=C(C)CCCC1(C)C)\C(\C)=C(/[H])C([H])=C(\C(C)=C(\[H])C(O)=O)C1=CC(=CC=C1)C(O)=O > InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16-,23-13- > XKKDQOHDTASHCE-PAZAWXFKSA-N > C27H32O4 > 420.549 > 420.23005951 > 4 > 63 > 47.4512112773581 > 1 > 2 > 0 > 0 > 3-[(1Z,5E,7E)-1-carboxy-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-3-yl]benzoic acid > 6.34 > 6.187849196666666 > -5.65 > 0 > 2 > -2 > 4.647875131158456 > 3.741137340739251 > 74.6 > 129.42399999999998 > 7 > 0 > 9.46e-04 g/l > 3-[(1Z,5E,7E)-1-carboxy-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-3-yl]benzoic acid > 0 $$$$