1234 -OEChem-10051722553D 75 76 0 1 0 0 0 0 0999 V2000 -1.5987 2.5326 -2.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 2.9254 2.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 3.9545 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.5965 -0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.9914 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -3.5774 0.2159 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4861 -1.7912 2.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -1.0650 -0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1323 -0.9793 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -2.1914 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -2.3661 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 0.2971 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -3.4148 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 0.0800 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 -2.3278 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -1.4664 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 1.0106 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 0.8122 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -2.4872 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 2.0405 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 2.2390 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -4.8695 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 2.7539 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -2.2800 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -1.1444 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -1.3923 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 0.1542 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 1.7409 -3.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 2.3289 3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -0.3417 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 3.9312 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 1.2048 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 0.9569 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -1.9508 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 3.2876 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -0.7008 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -3.1622 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 -2.0093 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.4005 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.6618 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -3.1713 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -4.3607 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -0.1504 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 0.1308 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 1.0786 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 -2.7402 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 -3.0679 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 -2.2067 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 0.5954 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 0.2213 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -1.5373 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -2.6652 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -4.9708 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -5.0274 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 -5.6888 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -2.0717 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -3.1867 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -2.4212 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 0.3594 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 1.6261 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.2843 -4.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 0.7792 -3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 2.2319 3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 1.3811 3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 3.0110 4.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 2.1866 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 3.5020 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 4.9605 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 3.3601 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -2.5974 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -2.3216 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9676 -1.9692 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 3.9874 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 3.3391 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 3.6145 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 16 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 18 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 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 32 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 2 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > DB12923 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQLWNAFCTODIRK-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC(OC)=C1OC)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C > InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 > XQLWNAFCTODIRK-UHFFFAOYSA-N > C28H40N2O5 > 484.637 > 484.293722396 > 7 > 75 > 55.50644296238069 > 1 > 0 > 0 > 0 > 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile > 4.42 > 4.885514555333333 > -4.95 > 0 > 2 > 1 > 9.678443570599812 > 73.18000000000002 > 139.11109999999996 > 14 > 1 > 5.48e-03 g/l > galloβ > 0 $$$$