9826451 -OEChem-10051722053D 58 61 0 1 0 0 0 0 0999 V2000 4.3537 2.5205 -1.1425 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.7844 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 2.7805 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 4.9382 -1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 -0.0950 -1.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2506 3.6060 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -3.7150 -0.5143 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9164 4.0249 0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -2.6845 1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.8487 0.8318 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 1.8602 0.4500 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6521 0.5363 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -0.6149 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 2.9125 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.9910 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -1.3041 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -4.6304 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 -2.7453 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -4.0205 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -2.0561 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -2.3692 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 4.0377 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 -2.7465 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -3.8060 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -1.9059 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -0.9671 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -1.7263 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 0.8286 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 2.0736 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 0.5171 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3914 2.6953 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 3.0068 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8641 1.4504 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6208 3.2221 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 1.7758 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 0.3340 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 0.5568 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 -0.4749 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -1.0228 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -5.5680 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -4.9072 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 -4.7187 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -3.0930 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -2.3464 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -2.8966 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 4.8209 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 -4.6136 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -2.8835 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -4.0359 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -1.9301 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -1.6538 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 2.3233 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3577 -0.4507 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 3.9750 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9018 1.1432 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1593 4.0652 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7488 2.3689 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0654 3.0430 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 27 2 0 0 0 0 10 26 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 25 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > DB09198 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CHHXEZSCHQVSRE-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 > InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30) > CHHXEZSCHQVSRE-UHFFFAOYSA-N > C24H24N4O5S > 480.54 > 480.146741063 > 7 > 58 > 49.644421040245135 > 1 > 1 > 0 > 0 > 5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione > 3.84 > 4.307440443333335 > -4.42 > 1 > 4 > 0 > 16.67155575819185 > 7.6136838544401 > 3.9645510549608347 > 102.88 > 129.62860000000006 > 10 > 1 > 1.81e-02 g/l > 5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione > 0 $$$$