24812719 -OEChem-10051721043D 44 47 0 0 0 0 0 0 0999 V2000 -5.8288 3.0874 0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 3.3129 0.6693 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 2.9762 -1.4369 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 0.2345 0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -1.5775 -0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 1.0495 0.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 1.8389 -1.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 2.3955 0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -1.6369 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -0.9332 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -2.9146 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -0.8931 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -0.9063 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -2.8990 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -3.5575 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -0.2153 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -0.9821 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 0.4545 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -3.7816 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 0.4725 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 0.4126 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.3133 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -1.6402 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 1.1175 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5169 -0.9951 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 0.3837 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 1.1895 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 2.5922 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 1.7282 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -3.3998 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -4.5841 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -0.1701 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -1.5363 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -3.2793 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 -4.6747 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -4.1037 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 1.0693 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -2.7083 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -0.3672 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4005 -1.5649 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 0.8683 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 1.2794 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 2.3422 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 2.9189 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 21 2 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 29 2 0 0 0 0 8 29 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 23 2 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 27 2 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > DB07528 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXUZQEYFKAZBPX-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(C2=CC3=C(C=C2)N=C(N)N=C3)C(=O)N(C=C1)C1=CC(=CC=C1)C(F)(F)F > InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27) > HXUZQEYFKAZBPX-UHFFFAOYSA-N > C21H15F3N4O > 396.3652 > 396.119795737 > 4 > 44 > 0.00801088514300622 > 38.34883689741096 > 1 > 1 > 0 > 1 > 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one > 3.54 > 3.9894707546666677 > -4.83 > 0 > 0 > 4 > 0 > 16.463374221912492 > 3.925235205201195 > 72.11 > 104.81630000000001 > 3 > 1 > 5.84e-03 g/l > tetrahydrofolic acid > 0 $$$$