23727981 -OEChem-10051721163D 29 31 0 0 0 0 0 0 0999 V2000 0.4903 -2.1274 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.2781 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 0.6004 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.1029 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 0.0087 -0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 -1.2152 1.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 0.1564 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 1.0048 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.9811 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 2.3045 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -1.2283 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 0.6813 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.6773 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -0.7421 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 1.1616 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.7895 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -0.3961 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 -2.4772 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 3.2496 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.0906 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -2.7366 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -1.0747 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 1.7869 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 1.1175 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -3.1168 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -3.0338 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -1.5865 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -1.4634 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -1.5448 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > DB08178 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGEWEQJWGGJUHO-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 > InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17) > GGEWEQJWGGJUHO-UHFFFAOYSA-N > C12H11N5O > 241.2486 > 241.096359999 > 5 > 29 > 0.03241000784615883 > 24.070023952386112 > 1 > 2 > 0 > 1 > 4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine > 1.69 > 1.023551567 > -2.47 > 0 > 0 > 3 > 0 > 16.516775027477276 > 12.65698256126467 > 4.532396077607086 > 89.71000000000001 > 67.4783 > 2 > 1 > 8.23e-01 g/l > tetrahydrofolic acid > 0 $$$$