6918314 -OEChem-02111911203D 60 64 0 0 0 0 0 0 0999 V2000 6.5559 0.1861 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 3.6831 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -3.1710 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -2.1822 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 0.7744 1.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5967 1.9912 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 4.3493 -1.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -3.8825 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -2.5503 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -2.9248 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -1.5486 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -4.0851 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 -3.3259 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -2.2248 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -1.6172 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -1.4383 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 -0.3299 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -0.2187 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -2.4297 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 0.9940 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.3326 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -0.4505 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -0.5222 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -1.9031 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 1.6760 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 1.6360 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 1.6947 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 3.0292 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 1.4916 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 3.0487 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 3.7036 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2861 2.4478 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 3.7665 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -4.6898 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -4.3431 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -3.3133 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -1.9719 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -3.5128 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -2.2131 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -0.6908 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -1.1830 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -4.8954 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -4.5521 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -4.0443 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -2.9366 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 -1.5234 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -2.6673 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -1.0239 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 -2.1195 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 0.4450 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -3.5078 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2181 -1.2862 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -2.5365 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4808 0.9869 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 2.5636 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 1.1843 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 3.5398 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 4.7567 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3784 2.6379 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8065 1.0090 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 32 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 32 1 0 0 0 0 6 59 1 0 0 0 0 6 60 1 0 0 0 0 7 33 3 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB06684 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGEGOXDYSFKCPT-UHFFFAOYSA-N/SDF?record_type=3d > NC(=O)C1=CC2=CC(=CC=C2O1)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1 > InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) > SGEGOXDYSFKCPT-UHFFFAOYSA-N > C26H27N5O2 > 441.5249 > 441.216475133 > 4 > 60 > 50.029527234107036 > 1 > 2 > 0 > 1 > 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide > 4.21 > 3.715303905999999 > -3.56 > 1 > 5 > 1 > 17.00689666854684 > 14.192647847280842 > 8.604416954750189 > 102.28999999999999 > 129.71140000000003 > 7 > 1 > 1.23e-01 g/l > bosutinib monohydrate > 0 $$$$