134146731 -OEChem-04081918053D 67 71 0 0 0 0 0 0 0999 V2000 -4.6025 2.5962 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5204 1.3763 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4578 1.0034 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 0.7948 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -0.5289 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 -1.1025 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 0.7259 0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -3.3348 -0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -2.9468 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -0.9731 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 1.6144 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 2.5178 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 2.5957 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 3.5451 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 3.7764 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -0.6139 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 1.3790 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -1.4383 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6050 0.4613 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -0.8780 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -1.1606 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 0.7960 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -0.1081 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 0.9813 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -2.8024 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5815 -1.8802 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9500 1.0720 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -2.4384 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -1.1590 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 1.2175 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5749 1.2892 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.5456 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -2.3235 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -0.4247 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 -3.1469 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0254 2.0634 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 1.0283 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 3.0345 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 2.1263 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 2.9582 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 1.9630 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 3.1367 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 4.4695 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 4.7144 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 3.8496 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 1.5640 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 0.9333 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -1.8605 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -1.7244 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 -0.5919 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 1.9942 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 0.5652 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 0.2795 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -3.5544 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5885 -2.5481 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 -2.4770 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 -1.4036 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -3.9618 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -3.1816 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7970 2.3520 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8985 0.9790 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4934 0.7009 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.6601 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -4.2286 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 3.0239 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7973 1.5463 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1030 2.2520 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 27 2 0 0 0 0 3 30 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 16 2 0 0 0 0 6 28 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 8 25 1 0 0 0 0 8 28 2 0 0 0 0 9 28 1 0 0 0 0 9 33 1 0 0 0 0 9 58 1 0 0 0 0 10 33 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 50 1 0 0 0 0 23 52 1 0 0 0 0 24 51 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 29 34 2 0 0 0 0 30 36 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 2 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > DBMET02380 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CWNCDFOPNJBLHP-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)N1CCN(CC1)C1=CN=C(NC2=NC=C3C(C)=C(C(C)=O)C(=O)N(C4CCCC4)C3=N2)C=C1 > InChI=1S/C26H31N7O3/c1-16-21-15-28-26(30-24(21)33(19-6-4-5-7-19)25(36)23(16)17(2)34)29-22-9-8-20(14-27-22)32-12-10-31(11-13-32)18(3)35/h8-9,14-15,19H,4-7,10-13H2,1-3H3,(H,27,28,29,30) > CWNCDFOPNJBLHP-UHFFFAOYSA-N > C26H31N7O3 > 489.58 > 489.248837886 > 8 > 67 > 53.97179999083194 > 1 > 1 > 0 > 0 > 6-acetyl-2-{[5-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino}-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one > 2.23 > 2.380675338666667 > -4.20 > 0 > 5 > 0 > 18.372916388335153 > 11.336881566524236 > 3.534216373703367 > 111.63 > 137.03220000000002 > 5 > 1 > 3.12e-02 g/l > 6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one > 0 $$$$