10184653 -OEChem-10051721303D 59 62 0 1 0 0 0 0 0999 V2000 6.7539 0.3545 2.5478 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 2.6146 0.7892 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 -4.2782 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -2.5342 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 2.1239 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 0.1647 -0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -3.8702 -0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.0549 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -2.2393 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 5.4422 0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -3.2285 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4857 -2.5058 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -4.5460 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -2.9594 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.1836 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -0.8508 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.1879 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -1.5409 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -2.8908 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -0.5253 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -1.2835 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 1.5451 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -3.4914 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 0.7015 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2986 2.2997 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 4.4538 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 3.6365 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 0.2607 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 1.7850 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 0.9032 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 2.4277 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 6.5415 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9197 4.8197 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 1.9868 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -3.3696 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -2.8604 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -1.4168 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -5.2701 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -4.9908 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 -2.3149 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6021 -2.9791 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -4.2299 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 0.4946 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.1594 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 0.5841 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -4.2849 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 1.7442 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 4.9625 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 3.8259 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 4.1855 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.5741 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 2.1386 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 3.2712 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 6.1964 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 7.2937 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 7.0543 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 5.5596 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 4.3832 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 4.0344 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 22 2 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 19 1 0 0 0 0 7 23 2 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 26 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 43 1 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > DB08916 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULXXDDBFHOBEHA-CWDCEQMOSA-N/SDF?record_type=3d > CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1 > InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 > ULXXDDBFHOBEHA-CWDCEQMOSA-N > C24H25ClFN5O3 > 485.938 > 485.162995603 > 7 > 59 > 0.9909249294648498 > 50.06401700397231 > 1 > 2 > 0 > 0 > (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide > 3.77 > 3.7583612946666674 > -4.58 > 1 > 1 > 4 > 1 > 16.1115976178253 > 12.487393109097129 > 8.806080804839404 > 88.61 > 131.38039999999995 > 8 > 1 > 1.28e-02 g/l > biotin > 0 $$$$