86279927 -OEChem-01202316553D 63 67 0 0 0 0 0 0 0999 V2000 -3.8164 2.4816 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 1.1206 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 0.7308 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 2.1905 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 -1.1143 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -3.3765 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -2.9063 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -0.8865 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 1.5922 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 2.5407 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 2.5328 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 3.5898 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 3.7596 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -0.2507 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -0.6712 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 1.2706 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 0.5957 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 0.6276 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 -1.5353 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 1.3581 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2225 1.3889 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 0.3105 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -1.0244 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -0.9859 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -2.8886 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -2.3755 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 -2.0688 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -2.4451 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 0.8745 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -0.2940 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -2.2383 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -3.0212 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 1.1180 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 1.0391 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 2.0292 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 3.0320 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 2.8478 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 2.0496 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 3.2238 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 4.5308 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 4.6711 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 3.8479 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -1.0021 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -0.0487 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0968 1.3145 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 1.3490 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 0.0057 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 0.6596 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 1.9992 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2941 2.0522 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 0.6918 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 2.8770 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 -3.6681 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -2.9669 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 -2.7047 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 -2.6947 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 -1.6289 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 0.7907 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -4.1055 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -3.9200 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 2.1762 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0481 0.8609 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6341 0.5007 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 52 1 0 0 0 0 5 15 2 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 28 2 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 7 60 1 0 0 0 0 8 30 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 53 1 0 0 0 0 26 32 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 33 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 59 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB17456 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGJLSPUSUBJWHO-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)C1=C(C)C2=C(N=C(NC3=CC=C(C=N3)C3CCNCC3)N=C2)N(C2CCCC2)C1=O > InChI=1S/C25H30N6O2/c1-15-20-14-28-25(29-21-8-7-18(13-27-21)17-9-11-26-12-10-17)30-23(20)31(19-5-3-4-6-19)24(33)22(15)16(2)32/h7-8,13-14,17,19,26H,3-6,9-12H2,1-2H3,(H,27,28,29,30) > SGJLSPUSUBJWHO-UHFFFAOYSA-N > C25H30N6O2 > 446.555 > 446.24302423 > 7 > 63 > 0.9980113856668039 > 50.27408579219853 > 1 > 2 > 0 > 1 > 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperidin-4-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one > 2.34 > 2.76081833003804 > -4.20 > 0 > 1 > 5 > 1 > 18.372956919685198 > 10.44029293264483 > 9.789024660484232 > 100.10999999999999 > 127.70329999999996 > 5 > 1 > 2.85e-02 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 $$$$