131704304 -OEChem-11111917073D 61 63 0 1 0 0 0 0 0999 V2000 -1.1739 -4.0439 0.7594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 2.2458 -0.2482 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 1.0189 -1.8798 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -1.1990 -2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4574 1.0414 0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -0.7531 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 3.2940 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -1.8134 -0.4825 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8878 -0.0867 -0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -2.0440 0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5278 1.8075 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 0.1286 0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1146 0.7459 1.2778 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1408 1.0403 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5465 1.3647 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4482 1.9188 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7774 -0.1288 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2982 -0.1835 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.9921 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -1.6091 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -0.9168 -1.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0027 -2.8593 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -1.0630 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -2.9620 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 -0.0846 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 1.0995 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.1176 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4117 0.4426 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 0.4776 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 1.8192 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8614 1.1769 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6348 -0.8332 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 1.6778 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5898 0.5644 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 1.9714 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 2.0698 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9987 0.4479 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4729 1.9516 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 -0.7900 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 0.8191 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9048 0.1606 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0295 0.2298 3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -0.3061 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6487 -1.1755 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 -1.6335 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7713 3.6525 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1628 3.8885 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -1.6369 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -0.0430 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -0.9368 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 -2.5473 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 0.1265 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -3.7883 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 0.6605 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -0.0168 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -1.0217 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -2.1611 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.1034 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5050 -0.0397 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8619 2.3782 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8350 1.2176 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 57 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 54 1 0 0 0 0 10 23 2 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 11 30 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > DB07515 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQHPMJMCBRFLML-GGZDVPIDSA-N/SDF?record_type=3d > CC1N[C@@H](N)CCC1CNCCN1C(O)C(NCC(F)(F)C2=CC=CC=N2)=NC=C1Cl > InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1 > MQHPMJMCBRFLML-GGZDVPIDSA-N > C20H30ClF2N7O > 457.948 > 457.216842734 > 8 > 61 > 45.8935972667541 > 1 > 5 > 0 > 1 > 1-[2-({[(6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol > 0.85 > 0.9491090146666664 > -3.77 > 1 > 3 > 2 > 12.142744730212492 > 9.177247112389257 > 110.83 > 124.77090000000001 > 8 > 1 > 7.80e-02 g/l > biib021 > 0 $$$$