9933475 -OEChem-10051720433D 60 64 0 0 0 0 0 0 0999 V2000 -4.1525 1.4786 -1.0838 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 1.8143 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.6496 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 3.1992 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -1.0569 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 -1.3573 0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -1.2820 -1.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -1.0620 -0.7891 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -2.1040 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 -0.9591 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 -3.1675 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 -2.4156 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 0.2090 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 1.2538 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 0.8101 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 1.3988 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 2.0951 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.2699 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.5174 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -0.1920 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -0.0130 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9974 -0.9828 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 1.6559 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8923 -0.6599 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 0.1804 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 0.0257 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 0.5454 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 0.1072 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -1.4236 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 -0.8555 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3039 -0.8709 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -1.6580 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 3.8498 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 -1.7481 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 -2.4931 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.4640 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7199 -0.4398 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4599 -3.6912 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -3.9141 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.7946 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3691 -2.5431 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 0.5816 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 0.0711 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 2.1933 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 1.5082 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 0.6726 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -0.1394 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -0.2669 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 2.1589 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 0.8622 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7829 -2.0480 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -2.1781 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -1.1778 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5930 -0.2295 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4752 -1.9106 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9637 -0.6399 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -2.5368 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 3.1996 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 4.7054 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 4.2508 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 6 51 1 0 0 0 0 7 20 1 0 0 0 0 7 32 2 0 0 0 0 8 26 2 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 50 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > DB04849 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XXJWYDDUDKYVKI-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC2=C(C=C1OCCCN1CCCC1)N=CN=C2OC1=C(F)C2=C(NC(C)=C2)C=C1 > InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 > XXJWYDDUDKYVKI-UHFFFAOYSA-N > C25H27FN4O3 > 450.5053 > 450.206718955 > 5 > 60 > 0.9928822598093925 > 48.77171632818926 > 1 > 1 > 0 > 1 > 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline > 3.77 > 4.129891700333335 > -4.46 > 1 > 1 > 5 > 1 > 16.593897049953988 > 9.142905232316114 > 72.5 > 125.15930000000002 > 8 > 1 > 1.55e-02 g/l > tetrahydrofolic acid > 0 $$$$