25127713 -OEChem-10051722403D 54 57 0 0 0 0 0 0 0999 V2000 -4.9917 4.1635 -1.6363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 4.0338 1.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 1.9362 -2.1363 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.4298 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 2.2671 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -4.1282 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 1.8330 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -4.1691 0.5348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -0.1584 -0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 -2.1727 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -0.3131 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 0.9580 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -0.5734 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 2.1450 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 0.6501 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 2.5613 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -2.1093 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -1.4447 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -3.4576 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -2.1360 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 3.7700 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -3.4979 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -4.1382 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -1.5310 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 4.1369 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 -3.4701 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 0.8442 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -4.7578 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 1.8921 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 0.7909 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 2.8867 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 1.7853 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 2.8332 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -0.1692 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 1.1755 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 0.7928 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.8434 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9778 -1.4402 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 3.0175 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 2.3804 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 0.8644 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 0.4554 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -0.3928 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 4.3805 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -5.1938 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 5.0366 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7259 3.5675 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 0.0915 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 -4.0162 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -5.2444 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -4.0172 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -5.5186 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -0.0069 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 1.7297 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 8 26 2 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 48 1 0 0 0 0 10 24 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 M END > DB12114 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LPFWVDIFUFFKJU-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC2CCN(CC2)C(=O)C=C)C=C2C(NC3=CC=C(Cl)C(Cl)=C3F)=NC=NC2=C1 > InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) > LPFWVDIFUFFKJU-UHFFFAOYSA-N > C23H21Cl2FN4O3 > 491.34 > 490.0974741 > 6 > 54 > 48.58869868940678 > 1 > 1 > 0 > 0 > 1-[4-({4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]prop-2-en-1-one > 4.93 > 4.504888073000001 > -4.62 > 1 > 4 > 0 > 13.994962672261288 > 4.489250787810876 > 76.58000000000001 > 124.7226 > 6 > 1 > 1.17e-02 g/l > 1-[4-({4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]prop-2-en-1-one > 0 $$$$