123631 -OEChem-10051719123D 55 58 0 0 0 0 0 0 0999 V2000 -5.7668 0.3787 2.1969 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.4026 -0.5639 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 3.9138 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9841 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 -0.9472 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 3.1706 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.2093 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -3.9953 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -3.3559 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 3.4141 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 3.1433 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 4.1940 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 3.3454 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.8996 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 3.9266 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.9878 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.2513 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -1.7975 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.5330 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -1.2100 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -2.7828 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.4651 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.1519 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -1.0034 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.2162 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 -1.2502 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -0.4761 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 -1.3245 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -0.2715 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -1.1204 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2195 -0.5937 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 4.3954 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 2.6671 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 2.3423 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 4.0955 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 5.1941 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 4.1848 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 4.1553 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 3.4868 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 1.9152 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 2.9357 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 4.7218 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 2.9760 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 1.7953 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 1.9703 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2392 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -3.2099 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -0.7299 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -5.1946 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -0.2245 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.7226 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 -0.9804 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 -0.6707 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -2.3207 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 -1.3680 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 M END > DB00317 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGALLCVXEZPNRQ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1 > InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) > XGALLCVXEZPNRQ-UHFFFAOYSA-N > C22H24ClFN4O3 > 446.902 > 446.152096566 > 7 > 55 > 0.42025670250002006 > 46.113650326281444 > 1 > 1 > 0 > 1 > N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine > 4.02 > 3.750953734666667 > -4.22 > 1 > 1 > 4 > 0 > 16.105064168096977 > 6.846829183950772 > 68.74000000000001 > 117.50680000000001 > 8 > 1 > 2.70e-02 g/l > biotin > 0 $$$$