448974 -OEChem-10051720273D 48 50 0 0 0 0 0 0 0999 V2000 -5.2515 -0.3640 -1.7257 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 2.1639 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -3.2155 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 0.6202 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -1.2581 1.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 0.3127 -0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -1.8149 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -3.3357 1.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 1.9237 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -0.1285 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 3.0721 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 0.3106 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -0.0571 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -1.2266 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 4.4263 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -0.1226 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -2.1233 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 5.5751 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 0.8315 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 -1.4748 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -1.8886 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 0.4175 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 -0.6335 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.9426 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 3.0610 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -4.1289 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 1.9537 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.9916 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.9808 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 3.0135 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.1291 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 1.3894 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 4.5005 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 4.5177 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 6.5340 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 5.5478 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 5.5311 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 -2.1683 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 1.0937 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -1.2603 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -3.9716 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.5687 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 4.0765 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 2.9852 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 2.9373 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -4.0621 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 -5.1388 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -4.0079 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 17 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 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 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 25 43 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 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB04054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PASRTKOWXJDFFV-UHFFFAOYSA-N/SDF?record_type=3d > CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12 > InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23) > PASRTKOWXJDFFV-UHFFFAOYSA-N > C18H22FN5O2 > 359.398 > 359.175753178 > 6 > 48 > 4.71139813183041e-07 > 37.194743592517256 > 1 > 1 > 0 > 1 > 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine > 3.66 > 3.2795854670000004 > -3.97 > 1 > 0 > 3 > 0 > 17.64154151004187 > 0.7060354167756743 > 88.08000000000001 > 98.3222 > 7 > 1 > 3.83e-02 g/l > tetrahydrofolic acid > 0 $$$$