11696113 -OEChem-10051721153D 47 50 0 0 0 0 0 0 0999 V2000 6.7872 2.2549 1.3204 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -0.6515 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -3.1122 0.3894 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -1.5313 0.6204 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 2.0749 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -0.1934 0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -1.0851 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -1.8920 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 0.2876 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -0.8751 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -1.9863 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 0.1891 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -1.8413 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -0.0931 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -0.4903 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 0.7386 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 1.2950 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 -0.7622 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 0.8042 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 2.0220 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 2.0225 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 -0.0348 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 1.3576 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -1.3223 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 2.8245 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -2.9008 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.3989 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.8805 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 0.8580 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -0.3210 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.8102 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -2.4644 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 -2.6264 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -0.2353 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 1.2033 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -2.0596 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -1.2541 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -3.5723 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -3.0328 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 1.8283 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -1.8410 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 2.3384 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 3.1067 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -0.5664 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6203 -2.1783 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 2.4082 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 3.8600 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 47 1 0 0 0 0 M END > DB08149 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCWPSUKJCKZEAO-UHFFFAOYSA-N/SDF?record_type=3d > NCC1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1 > InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24) > KCWPSUKJCKZEAO-UHFFFAOYSA-N > C19H22ClN5 > 355.864 > 355.156373436 > 4 > 47 > 1.7369492914583509 > 38.49306613533608 > 1 > 2 > 0 > 1 > 1-{4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanamine > 2.80 > 3.4506576013333317 > -4.13 > 0 > 2 > 4 > 2 > 13.583154446211443 > 9.722063017841139 > 70.83 > 102.60220000000001 > 4 > 1 > 2.63e-02 g/l > biotin > 0 $$$$