24826799 -OEChem-10051721303D 66 70 0 0 0 0 0 0 0999 V2000 5.3747 3.2889 0.0735 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 2.3410 1.7628 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 1.6459 -0.2564 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -0.9633 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0973 -0.9282 0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0928 -2.4913 -0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 0.9624 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2498 -0.9206 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3059 -0.2003 1.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9908 -1.6107 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 -2.2295 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5094 -0.8901 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -2.5297 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4224 -1.1909 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -0.6430 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.2013 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 -2.7748 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 1.0893 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -1.1040 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 1.4770 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -0.7162 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 0.5742 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 2.0732 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 0.2003 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 0.8893 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.5099 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 1.9164 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 1.1578 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 2.1848 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 2.5640 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 2.9018 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 0.7499 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 -0.0004 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3831 -1.0089 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 0.4074 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0925 0.4273 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3918 -1.9097 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2173 -2.6276 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9479 -2.4203 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -2.2382 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 -3.0360 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 -1.6076 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7622 0.1077 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 -1.8106 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 -3.5267 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 -1.1975 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3349 -0.3861 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 0.1414 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -1.5130 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 -2.0350 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0121 -2.7898 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7425 -3.7656 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 -2.1131 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 2.4815 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -1.4716 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 1.9322 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -0.2873 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 2.2201 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 3.3566 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 2.2033 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 3.3958 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 3.6772 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7678 1.1556 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2961 -2.0100 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9453 -3.3336 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8363 -3.0265 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 34 2 0 0 0 0 9 36 1 0 0 0 0 10 39 2 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 35 3 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > DB08901 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PHXJVRSECIGDHY-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1 > InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) > PHXJVRSECIGDHY-UHFFFAOYSA-N > C29H27F3N6O > 532.5595 > 532.219844131 > 5 > 66 > 0.8000231975965173 > 55.38885034438991 > 1 > 1 > 0 > 0 > 3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide > 3.94 > 4.965714124000001 > -5.26 > 1 > 1 > 5 > 1 > 15.371655343004843 > 7.624674854002727 > 65.77 > 152.62889999999996 > 7 > 0 > 2.95e-03 g/l > biotin > 0 $$$$