11961293 -OEChem-10051722523D 70 73 0 0 0 0 0 0 0999 V2000 8.6403 0.9767 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 0.7105 -1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -3.0417 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.6993 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 0.7851 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.5155 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 2.6934 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 1.1596 -0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.3671 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -1.5638 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -2.2995 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -0.7750 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -3.0884 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -0.8659 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -3.2582 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 -0.4812 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 -0.2417 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 0.6750 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 0.9106 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -2.4028 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7200 0.8154 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.9242 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -0.9086 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 0.4575 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -1.2771 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0135 1.0186 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 1.4371 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 2.4901 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 3.5983 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5498 -0.3173 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2420 1.0489 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 3.5698 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 3.6807 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 0.5574 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -1.4933 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -2.4601 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -2.5755 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 0.2616 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -0.9841 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -3.7572 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -3.4089 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -0.1836 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.5127 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.0798 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -4.2947 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -1.4289 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -0.4812 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -0.0844 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 -1.1762 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 0.5371 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 1.6256 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 0.9389 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 1.8694 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -2.1122 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -3.4307 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 -0.5786 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 -2.3270 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 0.0781 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1845 1.8660 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6272 1.1498 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8413 3.5690 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 4.5467 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0191 1.7884 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5767 -0.6342 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 2.6680 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 3.5736 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 4.4434 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 2.7839 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 4.5534 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 3.7646 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 56 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 61 1 0 0 0 0 8 24 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 30 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > DB12725 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MZOITCJKGUIQEI-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)N1CCC(CN2CCC(CNC(=O)C3=C4NC(=NC4=CC=C3)C(C)C)CC2)CC1 > InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28) > MZOITCJKGUIQEI-UHFFFAOYSA-N > C25H37N5O3 > 455.603 > 455.289640071 > 4 > 70 > 52.72778537169658 > 1 > 2 > 0 > 1 > methyl 4-{[4-({[2-(propan-2-yl)-1H-1,3-benzodiazol-7-yl]formamido}methyl)piperidin-1-yl]methyl}piperidine-1-carboxylate > 3.69 > 2.2577921568860746 > -3.94 > 1 > 4 > 1 > 15.530851643771342 > 10.754940383152748 > 9.767678919142577 > 90.56000000000002 > 129.01869999999997 > 7 > 1 > 5.18e-02 g/l > methyl 4-[(4-{[(2-isopropyl-3H-1,3-benzodiazol-4-yl)formamido]methyl}piperidin-1-yl)methyl]piperidine-1-carboxylate > 0 $$$$