24779677 -OEChem-10051721193D 46 49 0 0 0 0 0 0 0999 V2000 -4.4728 1.0517 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -0.0863 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.9631 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.2059 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -1.6514 -0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 0.4766 -0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -2.2879 -0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -5.9603 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 1.7987 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 -0.3917 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 1.3607 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -0.8784 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 1.5021 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -0.6535 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8953 2.9802 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -2.4810 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -0.2728 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -3.7554 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -3.5750 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 1.8678 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 2.5240 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 2.6021 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -4.9690 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 3.9145 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 3.9927 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 4.6488 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 1.6582 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 2.8725 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -0.9440 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 -0.6265 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 1.6389 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 1.9188 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -1.9467 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -0.7838 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 0.9462 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4916 1.3101 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8857 3.2335 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 3.6215 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 3.2370 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 0.0050 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -4.3249 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 1.9639 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 2.1379 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 4.4255 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 4.5640 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 5.7313 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 19 2 0 0 0 0 8 23 3 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > DB08360 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BIFHJPUTQBOBGJ-UHFFFAOYSA-N/SDF?record_type=3d > CCN1CCN(CC1)C1=NC2=C(C=NN2C(NC2=CC=CC=C2)=N1)C#N > InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23) > BIFHJPUTQBOBGJ-UHFFFAOYSA-N > C18H20N8 > 348.405 > 348.18109268 > 7 > 46 > 0.7970221780090316 > 38.166520147798025 > 1 > 1 > 0 > 1 > 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile > 1.81 > 2.9374823623333337 > -3.34 > 0 > 1 > 4 > 1 > 14.883101976385008 > 7.5940215199810766 > 85.38 > 111.8021 > 4 > 1 > 1.59e-01 g/l > tetrahydrofolic acid > 0 $$$$