Ketcher 04182413402D 1 1.00000 0.00000 0 31 34 0 1 0 999 V2000 0.5000 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 5.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 4.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 6.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3954 6.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 3.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 1 5 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 14 1 0 0 0 4 18 1 0 0 0 5 19 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 13 1 0 0 0 8 23 1 0 0 0 9 15 2 0 0 0 9 17 1 0 0 0 10 14 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 29 1 0 0 0 14 31 1 6 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 17 20 1 0 0 0 17 24 2 0 0 0 18 20 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 22 25 2 0 0 0 22 27 1 0 0 0 22 29 1 0 0 0 M END > CHEBI:230517 > Bay 65-1942 > Bay 65-1942 hydrochloride is an ATP-competitive and selective IKKb inhibitor. > 2 > KINK-1; BAY65-1942; Bay 65-1942 hydrochloride; 7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-[(3S)-3-piperidinyl]-2H-pyrido[2,3-d][1,3]oxazin-2-one hydrochloride > C22H25N3O4.ClH > 431.920 > 431.16118 > 0 > C1=CC(=C(C=2C=C([C@@]3(CCCNC3)[H])C=4COC(=NC4N2)O)C(=C1)OCC5CC5)O.Cl > InChI=1S/C22H25N3O4.ClH/c26-18-4-1-5-19(28-11-13-6-7-13)20(18)17-9-15(14-3-2-8-23-10-14)16-12-29-22(27)25-21(16)24-17;/h1,4-5,9,13-14,23,26H,2-3,6-8,10-12H2,(H,24,25,27);1H/t14-;/m1./s1 > XZTOAEZYOFWVHB-PFEQFJNWSA-N > 600734-06-3 $$$$