46220502 -OEChem-10051722383D 69 73 0 0 0 0 0 0 0999 V2000 5.8656 0.8872 2.4062 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -2.4484 -1.1817 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -0.3322 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8798 1.7361 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 3.0976 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 3.2786 1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -1.7310 0.5915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -3.6948 -0.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -2.1493 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -4.3095 -1.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 -0.0084 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 0.8511 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4675 0.5527 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 1.4110 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -0.8634 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7735 2.2691 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 -1.6383 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1113 2.6754 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 3.4918 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 1.8105 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 -2.9245 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -1.0914 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 3.9377 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.9503 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 2.9809 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 3.0381 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 0.5739 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.5618 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -3.6146 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 0.7987 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -2.9793 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 5.4073 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -0.4537 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 -1.8694 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -3.3691 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 -2.7457 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -3.9633 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 -0.9144 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 0.5973 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 1.6334 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4329 0.7143 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 2.3162 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 0.6855 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4032 0.7999 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6902 -0.2266 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 -0.0741 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -1.5635 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9345 1.5507 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3178 3.1634 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7406 1.8137 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9867 3.2895 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6683 3.2741 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 4.5849 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -3.3979 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -0.0916 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 3.4834 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 3.3618 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.9555 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 3.2652 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 3.4222 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 1.8962 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 0.4801 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -4.6184 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 5.8870 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 5.7313 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 5.7710 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -1.3422 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -4.6253 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -4.7167 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 31 2 0 0 0 0 8 31 1 0 0 0 0 8 35 1 0 0 0 0 8 68 1 0 0 0 0 9 34 2 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 29 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 69 1 0 0 0 0 M END > DB12001 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UZWDCWONPYILKI-UHFFFAOYSA-N/SDF?record_type=3d > CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1 > InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) > UZWDCWONPYILKI-UHFFFAOYSA-N > C27H32F2N8 > 506.606 > 506.271799388 > 7 > 69 > 54.746005320074296 > 1 > 1 > 0 > 0 > N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine > 4.25 > 4.415418176 > -4.50 > 1 > 5 > 1 > 10.272513027429259 > 7.944387256053441 > 75.0 > 141.26479999999998 > 7 > 0 > 1.59e-02 g/l > abemaciclib > 0 $$$$