625729 -OEChem-10271711073D 68 69 0 1 0 0 0 0 0999 V2000 -6.6557 0.8893 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 -0.6521 2.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -2.2132 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -1.1437 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 2.9378 -0.3611 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 -2.2520 0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -0.6766 -0.7135 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4505 -1.1770 -2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 0.7738 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 1.3884 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -0.6677 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 2.8330 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.6029 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -1.0919 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -1.5634 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 0.1140 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -1.4415 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 2.1032 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 0.1225 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 2.1176 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 4.3310 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -1.4330 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 -0.6512 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 1.2435 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -0.0923 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 1.7899 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 -0.9011 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 0.9813 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4937 1.6503 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -0.3641 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -3.1417 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1975 -1.2103 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -0.5187 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 1.4510 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 0.7528 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 0.7551 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 1.4248 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 3.2212 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 3.4408 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -3.3470 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -2.8624 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -2.7004 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -0.0575 -3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -1.4932 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -1.6645 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 0.7042 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -2.0656 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 1.0542 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 2.4238 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 3.1243 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.7824 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 4.7046 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 4.4749 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 4.9791 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -2.0402 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -0.5132 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 2.8357 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -1.2442 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 1.4058 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 2.1970 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 2.4004 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 1.0053 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 -4.1435 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -3.1258 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -2.9147 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6525 -0.2189 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -1.6178 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9045 -1.8746 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 58 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 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 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > DBMET00471 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WLKVZSXOMGNZLB-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(O)C=CC(=C1)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C > InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3 > WLKVZSXOMGNZLB-UHFFFAOYSA-N > C26H36N2O4 > 440.575 > 440.26750765 > 6 > 68 > 49.54668765709338 > 1 > 1 > 0 > 1 > 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-hydroxy-3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile > 4.57 > 4.39999874488118 > -4.75 > 0 > 2 > 1 > 10.118505275513224 > 9.482564955155757 > 74.95 > 128.16559999999998 > 12 > 1 > 7.83e-03 g/l > 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-hydroxy-3-methoxyphenyl)-2-isopropylpentanenitrile > 0 $$$$