129202507 -OEChem-09082321283D 66 71 0 0 0 0 0 0 0999 V2000 4.6649 0.4635 3.0902 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 -3.3323 -0.0721 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 2.7432 1.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 2.6678 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -2.4133 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -1.5311 -0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -3.7287 -0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -4.7401 -0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 2.6304 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 2.6826 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 3.1363 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 3.6414 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 3.3348 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.2821 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 3.4376 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 1.4230 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 0.0550 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 4.8988 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.3339 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -1.0478 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -0.0199 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 1.1475 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 0.5220 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -0.9096 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 2.1726 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 1.5698 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -1.0337 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -2.3471 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 3.6868 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 -2.3482 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 -0.6787 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -3.4192 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 -3.2546 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -2.8002 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 -3.6221 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 -4.6024 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 1.7004 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 3.0200 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 4.0898 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 2.4424 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 3.4891 -3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 4.6807 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 4.1334 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 2.4090 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -0.0346 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 5.4540 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 5.0592 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 5.2780 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -0.5273 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 1.6510 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 0.7716 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 0.9741 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 -0.3000 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.7667 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1012 3.0072 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2308 1.7233 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4142 1.0915 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 1.9623 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2463 4.0931 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2916 3.2924 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 4.5299 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 -2.6796 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 0.3292 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 -4.2813 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -4.6646 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -5.4995 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 32 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 5 35 1 0 0 0 0 6 31 1 0 0 0 0 6 34 2 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 65 1 0 0 0 0 8 35 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 36 2 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 36 66 1 0 0 0 0 M END > DB18081 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEFFENQISAXIKE-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCC(CC1)C1=CC=C(NC2=NC=C(F)C(=N2)C2=CC3=C(N=C(C)C33CCCC3)C(F)=C2)N=C1 > InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35) > AEFFENQISAXIKE-UHFFFAOYSA-N > C28H30F2N6 > 488.587 > 488.250001316 > 6 > 66 > 3.029937403684751 > 52.30555762875282 > 1 > 1 > 0 > 0 > 5-fluoro-4-{7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indol]-5'-yl}-N-[5-(1-methylpiperidin-4-yl)pyridin-2-yl]pyrimidin-2-amine > 5.78039237420436 > 0 > 1 > 6 > 1 > 9.909921460178374 > 8.808098577142896 > 66.3 > 139.2454 > 4 > 0 > 5-fluoro-4-{7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indol]-5'-yl}-N-[5-(1-methylpiperidin-4-yl)pyridin-2-yl]pyrimidin-2-amine > 0 $$$$