66661267 -OEChem-05221812273D 58 59 0 1 0 0 0 0 0999 V2000 -1.7689 1.9670 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.4132 -2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -0.3984 1.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 3.5448 0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 0.8289 -0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6437 0.2459 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 0.9783 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 -1.1461 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 2.1489 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -1.7079 2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1892 1.9168 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -3.0787 3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 1.5970 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.4452 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 0.2566 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 0.0841 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -0.9070 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 0.3000 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -0.2934 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.7491 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -1.1556 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 2.6037 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 0.1382 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -0.4552 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -0.2394 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -2.8399 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -2.2463 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -3.0886 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -0.1628 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 0.1150 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.1595 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 0.9305 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -0.0041 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4759 1.3517 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -1.8368 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -1.1101 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 2.9090 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 2.5547 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -1.7751 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4012 -1.0132 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 1.9575 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 1.5731 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 2.9365 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -3.0411 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 -3.8090 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -3.4321 4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 0.5956 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -0.4647 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -1.5680 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.5080 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 0.3219 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 -0.7495 2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -3.4944 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.4396 -4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -3.9374 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 -0.3351 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 0.8780 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 -0.8726 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 22 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 27 2 0 0 0 0 21 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB11226 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAJCJDLRJVDSSD-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=C(OC)C=C1 > InChI=1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3 > WAJCJDLRJVDSSD-UHFFFAOYSA-N > C25H29NO3 > 391.511 > 391.214743798 > 3 > 58 > 44.49464495265141 > 0 > 0 > 0 > 0 > 2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate > 6.19 > 6.6252774190000014 > -5.56 > 0 > 2 > 0 > -4.827168058220119 > 59.32 > 125.04670000000002 > 11 > 0 > 1.09e-03 g/l > ethylhexyl methoxycrylene > 0 $$$$