11625818 -OEChem-10051722023D 49 53 0 1 0 0 0 0 0999 V2000 5.5173 -0.3501 -1.1681 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.3277 -0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 0.7866 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -0.7135 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -1.4407 0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 0.7331 0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 -2.4174 -1.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 -1.8651 -1.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 0.2192 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 0.1112 1.1471 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8080 -0.2149 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -0.1800 2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 0.5294 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -0.8576 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -1.7897 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 0.6323 3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.1009 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -0.4020 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -1.2290 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.2337 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -3.1109 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 2.3558 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 3.1005 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -0.9069 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -2.5528 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.4915 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 3.6313 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 4.3759 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 4.6412 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.7579 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 0.9689 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 1.1630 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 0.0531 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.2464 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -1.6045 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 1.7050 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 0.4229 4.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 0.3897 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -3.8532 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 1.5743 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 2.9062 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -2.8481 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -4.5192 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -2.9506 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 3.8377 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 5.1629 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 5.6343 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -3.6652 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 1.8850 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 7 44 1 0 0 0 0 8 24 1 0 0 0 0 8 30 2 0 0 0 0 9 24 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > DB09054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFSDAJWBUCMOAH-HNNXBMFYSA-N/SDF?record_type=3d > [H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1 > InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 > IFSDAJWBUCMOAH-HNNXBMFYSA-N > C22H18FN7O > 415.432 > 415.155686391 > 6 > 49 > 41.40914236889856 > 1 > 2 > 0 > 1 > 5-fluoro-3-phenyl-2-[(1S)-1-[(9H-purin-6-yl)amino]propyl]-3,4-dihydroquinazolin-4-one > 3.03 > 3.361083963333334 > -4.21 > 0 > 5 > 0 > 15.101183263453347 > 9.86163038495056 > 4.271706485445055 > 99.16 > 116.8321 > 5 > 1 > 2.55e-02 g/l > 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]quinazolin-4-one > 0 $$$$