46937052 -OEChem-10051720563D 49 53 0 1 0 0 0 0 0999 V2000 -2.4910 -1.6362 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 -1.5300 -0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 2.1959 -1.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 0.5802 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 -3.2183 1.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 1.1882 -0.6135 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 0.1126 -0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 0.4377 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 -0.9357 -0.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4315 1.1671 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 1.6499 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -1.9228 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 2.2860 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 1.5560 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 1.5979 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 2.8506 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.8445 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 2.1586 2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.8951 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -1.4319 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -0.6490 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -1.1460 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -0.6778 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.7061 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 1.4269 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -1.3886 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -2.9111 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -2.4688 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -0.9469 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5210 1.0736 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 0.2993 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -0.7834 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 -2.9469 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -1.8738 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 1.3029 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 1.1155 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 3.3262 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 3.8807 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 2.3428 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 -0.9071 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 -2.3976 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 2.1266 3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -0.3572 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 2.2941 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7885 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -2.4344 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -3.5626 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -2.7376 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4158 -1.9310 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 21 2 0 0 0 0 4 25 1 0 0 0 0 5 27 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 9 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 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > DB07124 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CCIACUJJBPSOHE-KRWDZBQOSA-N/SDF?record_type=3d > [H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1 > InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1 > CCIACUJJBPSOHE-KRWDZBQOSA-N > C22H20N6O > 384.4338 > 384.169859292 > 7 > 49 > 1.1609258722333156 > 41.88986110729101 > 1 > 1 > 0 > 1 > (2S)-1-(6H-indol-3-yl)-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propan-2-amine > 2.13 > -0.008304440999999163 > -4.00 > 1 > 1 > 5 > 1 > 18.843551323291322 > 13.331914606970148 > 9.49594572577598 > 97.58 > 115.7251 > 6 > 1 > 3.84e-02 g/l > biotin > 0 $$$$