657149 -OEChem-10051719563D 88 92 0 0 0 0 0 0 0999 V2000 3.9929 0.0332 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4316 1.4583 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8433 0.9034 1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 4.0727 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 -0.0148 0.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 6.3544 -1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 6.2948 1.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.4191 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 2.0856 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 1.9704 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 3.6104 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 3.4990 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 5.5339 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -0.7801 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -0.5934 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 6.0599 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -0.4618 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -2.0599 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -1.1974 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 0.5693 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -2.7921 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -2.7179 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 6.8061 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -0.9016 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.8650 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -4.8401 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 6.7608 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -4.1822 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -4.1080 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 0.1296 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -6.3261 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -7.0685 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 0.4368 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 -8.5918 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -9.2913 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 -0.5719 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 1.7415 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -10.8030 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 -0.2760 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 2.0376 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 1.0288 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1957 1.3445 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1616 1.2015 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4553 1.3613 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 1.7054 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 1.7735 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 1.7935 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 1.6656 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 1.5737 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 3.9502 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 4.0292 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 3.8232 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 3.8290 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 5.9207 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 5.9597 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -0.5343 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.8581 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 6.2556 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 -2.0030 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 1.1268 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -2.2890 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -2.1565 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 7.1074 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -1.4817 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 1.6507 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3682 7.0393 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -4.7414 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 -4.6088 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -6.6199 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -6.6690 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -6.7706 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 -6.7566 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -8.9113 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 -8.8872 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -9.0189 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -8.9571 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -1.6075 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 2.5648 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -11.1746 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -11.2828 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -11.1098 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9573 -1.0722 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 3.0588 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2627 2.3726 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5278 0.6809 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4137 1.5882 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2775 2.0885 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4952 0.3452 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 43 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 16 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 16 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 17 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 59 1 0 0 0 0 20 25 2 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 21 61 1 0 0 0 0 22 29 2 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 63 1 0 0 0 0 24 30 2 0 0 0 0 24 64 1 0 0 0 0 25 30 1 0 0 0 0 25 65 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 38 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 39 1 0 0 0 0 36 77 1 0 0 0 0 37 40 2 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 M END > DB02505 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJVQUUYZGJWBPW-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCC1=CC=C(C=C1)C(=O)N(CC1=CC=C(C=C1)C1=CC=C(CC(=O)OC)C=C1)C1CCN(CC2=NC=CN2)CC1 > InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39) > JJVQUUYZGJWBPW-UHFFFAOYSA-N > C37H44N4O3 > 592.7703 > 592.341341294 > 4 > 88 > 0.2770857661494519 > 69.34985396046031 > 0 > 1 > 0 > 0 > methyl 2-{4'-[(N-{1-[(1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-pentylphenyl)formamido)methyl]-[1,1'-biphenyl]-4-yl}acetate > 6.70 > 6.424250788999999 > -6.14 > 1 > 0 > 5 > 0 > 12.618488696658446 > 6.582304927724423 > 78.53 > 176.54599999999996 > 14 > 0 > 4.26e-04 g/l > biotin > 0 $$$$