6540299 -OEChem-10051721143D 58 60 0 1 0 0 0 0 0999 V2000 -3.0446 2.8767 2.1716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 1.1759 1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -1.3580 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -5.9040 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 1.1750 0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 0.2038 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -0.7364 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 2.3268 -1.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 0.8015 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 1.6351 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 2.2063 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1328 0.4588 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 2.7140 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 3.3824 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.2369 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 0.2973 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 1.3596 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -2.0976 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 2.3551 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.4785 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -2.4503 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 -2.9227 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -3.7501 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -4.2225 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -4.6362 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 1.3439 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 2.2975 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 0.8901 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 2.8106 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 1.4032 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5317 2.3634 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -6.7575 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 2.5531 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 0.0717 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 0.7546 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -0.3837 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7907 3.4950 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8336 3.1781 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 2.2860 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 3.1035 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 4.2345 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 3.7439 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.3860 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 0.4117 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 1.4268 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 3.2221 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -1.8132 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -2.6177 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 1.2971 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -4.0711 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -4.8556 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 0.1758 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 3.5593 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0043 1.0624 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5384 2.7644 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -7.7263 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -6.3813 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -6.9350 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > DB08095 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZWYFTKPEHRQCCW-HNNXBMFYSA-N/SDF?record_type=3d > [H][C@@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O > InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1 > ZWYFTKPEHRQCCW-HNNXBMFYSA-N > C23H26ClN5O3 > 455.937 > 455.17241743 > 6 > 58 > 9.949908122349563e-05 > 46.37985903039363 > 1 > 3 > 0 > 1 > 3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea > 3.78 > 4.333189114000001 > -4.39 > 1 > 0 > 3 > 0 > 14.028762121684476 > 10.609421441698704 > 2.545571604523404 > 99.61000000000001 > 127.10000000000001 > 7 > 1 > 1.84e-02 g/l > biotin > 0 $$$$