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-2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 2.5394 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 4.6045 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 3.6830 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 0.0856 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 1.2296 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 2.4732 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 1.1487 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -3.3961 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 1.7971 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 2.3657 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 -0.0542 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 2.0812 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8383 0.4084 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 -2.7737 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 -3.0079 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 2.2595 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 0.8761 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 1.9416 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -1.3752 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -1.7632 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 -1.9975 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 1.5407 3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 2.8807 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 1.4431 3.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 2.7831 2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 2.0643 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -3.2925 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -2.0222 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -1.2176 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -5.0855 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -4.7298 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -3.6236 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -2.7643 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.9709 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.9835 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 -3.9744 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -5.3074 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -5.6304 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 -5.7402 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -3.2212 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -3.3563 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -5.0458 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -5.2130 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 3.4406 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4249 4.6417 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 2.1624 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 3.8684 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 2.9615 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 4.5488 -3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 2.2207 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.6681 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 5.1107 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 5.3994 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 4.3017 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 3.2506 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 1.8537 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8488 3.4394 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 1.6925 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5049 2.3962 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 2.3421 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 3.3216 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -0.8769 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 2.9222 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 0.4978 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -0.0561 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -3.0658 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 -3.4887 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 0.7703 -3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 2.6651 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -1.2805 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -1.7460 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 1.0496 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 3.4428 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 0.8782 4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 3.2758 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 17 2 0 0 0 0 3 33 1 0 0 0 0 3 39 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 25 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 28 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 21 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 22 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 23 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 23 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 27 1 0 0 0 0 24 31 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 32 2 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 33 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 36 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 37 1 0 0 0 0 31 82 1 0 0 0 0 32 38 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 40 1 0 0 0 0 34 86 1 0 0 0 0 35 41 2 0 0 0 0 35 87 1 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 38 2 0 0 0 0 37 88 1 0 0 0 0 38 89 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 42 44 1 0 0 0 0 42 92 1 0 0 0 0 43 45 2 0 0 0 0 43 93 1 0 0 0 0 44 46 2 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 95 1 0 0 0 0 M END > DB12806 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YANGEESWIGIKOP-UUWRZZSWSA-N/SDF?record_type=3d > ClC1=CC=C(CC2=NN(C[C@H]3CCCN3CCCCC3=CC=C(OCCCN4CCCCCC4)C=C3)C(=O)C3=CC=CC=C23)C=C1 > InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1 > YANGEESWIGIKOP-UUWRZZSWSA-N > C39H49ClN4O2 > 641.3 > 640.3544045 > 5 > 95 > 73.56006414598977 > 0 > 0 > 0 > 0 > 2-{[(2R)-1-(4-{4-[3-(azepan-1-yl)propoxy]phenyl}butyl)pyrrolidin-2-yl]methyl}-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one > 7.84 > 8.099443166999999 > -6.78 > 1 > 6 > 2 > 9.792008385460438 > 48.38 > 190.31029999999996 > 14 > 0 > 1.06e-04 g/l > 2-{[(2R)-1-(4-{4-[3-(azepan-1-yl)propoxy]phenyl}butyl)pyrrolidin-2-yl]methyl}-4-[(4-chlorophenyl)methyl]phthalazin-1-one > 0 $$$$