25113172 -OEChem-10051720583D 51 53 0 1 0 0 0 0 0999 V2000 -1.2027 0.5802 -0.0712 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -3.4223 1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0728 0.1495 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 -1.4237 -0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 1.0153 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 3.0740 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.6633 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 3.3082 0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -2.5908 -0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5897 -3.7709 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -2.9334 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 0.9574 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -0.1352 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 2.3260 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -0.3874 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 2.2586 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -2.4098 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -2.5359 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 -1.1456 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -1.0194 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 2.6735 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -3.1680 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 2.0465 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 3.0468 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -3.0859 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -3.3466 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 4.0075 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 4.2680 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 -2.3443 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -1.5585 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -4.6488 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -4.0331 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -2.0967 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 -3.8039 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 -3.1582 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -0.6529 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -0.4635 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -4.2520 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 1.3694 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 2.7661 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 4.1300 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 2.8252 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -3.1784 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -2.5193 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -4.0876 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 -4.3291 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -2.8551 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3448 -3.4902 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 4.8139 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -4.1933 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 5.2865 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 50 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 21 2 0 0 0 0 7 23 1 0 0 0 0 8 23 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 27 1 0 0 0 0 22 38 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 M END > DB07194 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PEGXADGTBNRSGV-ZDUSSCGKSA-N/SDF?record_type=3d > [H][C@](C)(CO)NC(=O)C1=C(C)N=C(S1)C1=NC(NC2=CC(C)=CC(C)=C2)=NC=C1 > InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1 > PEGXADGTBNRSGV-ZDUSSCGKSA-N > C20H23N5O2S > 397.494 > 397.157245695 > 6 > 51 > 7.915606652219606e-07 > 43.45183219167632 > 1 > 3 > 0 > 1 > 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide > 3.11 > 3.3293023490000007 > -5.03 > 1 > 0 > 3 > 0 > 13.92824858622089 > 13.12499618754962 > 0.2261976270118342 > 100.03 > 120.23669999999998 > 6 > 1 > 3.70e-03 g/l > tetrahydrofolic acid > 0 $$$$