104972 -OEChem-12051912513D 68 69 0 1 0 0 0 0 0999 V2000 4.3744 2.9265 1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 3.5907 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 2.1640 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7907 -0.0414 0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.7617 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 -3.4110 -1.8027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.7687 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6439 -2.3190 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -1.8035 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -1.2737 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.3127 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 -2.3524 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -3.7166 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -1.2490 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -2.6847 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 0.6665 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.0206 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 1.9791 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 1.3332 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -0.7380 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.3125 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -0.2188 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -0.1681 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 0.9851 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 -1.2748 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 2.5033 2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 3.8477 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 1.0320 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 -1.2281 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5138 -0.0747 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2031 3.2500 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5809 -1.2144 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -1.6575 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.8352 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 -1.2413 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -1.8967 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -0.2564 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 -1.3628 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 -3.0437 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 -2.6807 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -4.4592 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -3.7043 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -4.0684 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.6047 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -2.2621 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 0.3656 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -0.7017 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -1.3556 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 1.5199 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -0.0925 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -1.7455 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.7821 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.8559 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 1.8122 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -2.1791 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 3.3834 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 1.7685 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 2.1503 2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 3.6704 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 3.2924 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 4.9119 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6387 -2.1247 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 4.0651 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 3.6294 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 2.9892 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 -1.0115 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1643 -2.0706 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7419 -1.4304 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 28 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 14 1 0 0 0 0 5 20 1 0 0 0 0 5 48 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 12 1 0 0 0 0 8 13 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 14 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 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 29 30 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 > DBMET00132 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UPKQNCPKPOLASS-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C=C(CCNCCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 > InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 > UPKQNCPKPOLASS-UHFFFAOYSA-N > C26H36N2O4 > 440.575 > 440.26750765 > 6 > 68 > 51.47059229071946 > 1 > 1 > 0 > 1 > 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile > 4.41 > 4.660137883666668 > -5.18 > 0 > 2 > 1 > 10.291138570478047 > 72.74000000000001 > 127.35319999999999 > 13 > 1 > 2.93e-03 g/l > norverapamil > 0 $$$$