445953 -OEChem-10311712423D 53 55 0 1 0 0 0 0 0999 V2000 -5.0900 3.3574 1.2602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 2.4085 -1.1634 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -1.2904 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 -0.1485 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 1.2543 -1.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -3.1679 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 0.6819 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -1.2457 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 -3.3252 -0.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 0.5987 1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5218 0.4709 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.0796 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 1.1554 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 2.6558 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -1.7527 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -2.7820 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -1.1884 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.6913 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -3.2528 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 -1.6592 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -2.5507 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -0.6865 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 1.7807 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 -1.3722 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 3.0624 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 1.5853 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8343 -2.7021 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 2.6576 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 4.1347 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 3.9323 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 1.6277 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 0.7784 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 -0.5860 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 0.7019 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 0.1400 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 0.1105 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 1.5626 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 1.6924 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 2.7959 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 3.2657 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 3.0779 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -1.0844 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -3.2210 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.4106 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -4.0568 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -1.2279 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -4.1049 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 0.9126 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 -0.9111 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 0.6244 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 -3.3222 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 5.1344 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 4.7771 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 42 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 9 21 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 32 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 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > DB07755 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNLAGGCSJGJECE-INIZCTEOSA-N/SDF?record_type=3d > [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1 > InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1 > GNLAGGCSJGJECE-INIZCTEOSA-N > C21H23Cl2N5O2 > 448.346 > 447.122880419 > 7 > 53 > 47.278983296218385 > 1 > 3 > 0 > 1 > (2S)-1-[4-({6-[(2,5-dichlorophenyl)imino]-1,6-dihydropyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol > 4.38 > 3.8253614488398555 > -4.35 > 1 > 3 > 2 > 14.080338762624411 > 10.29917779531441 > 8.74500462462802 > 81.48 > 123.28149999999997 > 8 > 1 > 2.00e-02 g/l > (2S)-1-[4-({4-[(2,5-dichlorophenyl)imino]-3H-pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol > 0 $$$$