11256587 -OEChem-10061700033D 53 56 0 1 0 0 0 0 0999 V2000 0.5890 -0.3565 0.1588 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3519 1.3742 1.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 1.0896 -1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 0.7643 0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -6.5641 0.4784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -0.4233 -0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2687 -0.7529 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -0.6633 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 0.8362 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.7633 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 1.3557 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -1.6103 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 0.7688 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -2.7791 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 2.5003 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 0.8703 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -4.1042 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 3.0713 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 2.4733 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4692 -5.3185 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 1.1318 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 0.9260 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 1.3263 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 0.9101 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 1.3075 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7984 1.1032 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -1.1877 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -0.0882 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -1.7760 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.3554 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -0.9696 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 0.7644 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 1.4027 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.5919 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -1.7996 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 0.7215 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 1.7275 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -2.6192 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -2.9142 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 2.9501 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -4.2485 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 -4.0441 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 3.9553 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 2.8743 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 1.2027 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -5.3956 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -5.1878 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 1.4845 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 0.7522 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -6.5176 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -7.3321 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 1.4548 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 1.0939 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 19 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 16 2 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > DB05501 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVLHHLRVNDMIAR-IBGZPJMESA-N/SDF?record_type=3d > NCCCCN(CC1=NC2=CC=CC=C2N1)[C@H]1CCCC2=C1N=CC=C2 > InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1 > WVLHHLRVNDMIAR-IBGZPJMESA-N > C21H27N5 > 349.482 > 349.226645889 > 4 > 53 > 41.005054385174226 > 1 > 2 > 0 > 1 > (8S)-N-(4-aminobutyl)-N-[(1H-1,3-benzodiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine > 2.61 > 2.6122337468833403 > -4.09 > 1 > 4 > 2 > 11.502338917180023 > 10.18208763120126 > 70.83 > 104.4884 > 7 > 1 > 2.84e-02 g/l > (8S)-N-(4-aminobutyl)-N-(1H-1,3-benzodiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine > 0 $$$$