57379345 -OEChem-10051722013D 74 77 0 0 0 0 0 0 0999 V2000 5.1401 2.9328 -0.8782 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -1.6880 1.2564 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 2.9592 0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -2.9675 1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -0.6509 0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 -2.8899 0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 2.6038 -0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 0.4121 -0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 1.5054 -0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 3.8920 -1.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -1.7606 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 -1.5326 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.0502 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 -2.6849 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 -3.1821 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -0.6120 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -0.8103 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 0.6568 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 1.7274 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 0.2603 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 1.5292 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -2.1597 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 3.0786 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.0206 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 2.6704 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -1.9776 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 4.0699 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 3.5102 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -0.9230 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -0.6754 3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -2.0004 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -3.2955 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 1.6058 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -1.1862 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -3.5588 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -2.5041 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 2.7972 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 3.9192 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -2.6862 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -2.3241 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 -1.1573 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -0.5949 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 -1.4387 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -4.1281 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 -3.3238 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5261 -2.4659 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 -3.6094 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 -2.0430 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 0.8186 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 0.0893 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -2.1303 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -2.5274 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -2.8725 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 3.5205 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 2.1200 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -0.0936 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 5.0498 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 4.1917 3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 3.7322 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 4.4668 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 3.6164 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 2.7844 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -1.6090 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -2.1715 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -2.9714 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -0.2318 4.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 0.0457 3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -1.5634 4.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -4.1386 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 0.5538 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.3847 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 -4.5847 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -2.7095 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 4.9072 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 48 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 54 1 0 0 0 0 8 29 1 0 0 0 0 8 33 1 0 0 0 0 8 70 1 0 0 0 0 9 25 1 0 0 0 0 9 33 2 0 0 0 0 10 25 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 56 1 0 0 0 0 26 29 1 0 0 0 0 26 32 2 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 38 74 1 0 0 0 0 M END > DB09063 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VERWOWGGCGHDQE-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1 > InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) > VERWOWGGCGHDQE-UHFFFAOYSA-N > C28H36ClN5O3S > 558.14 > 557.2227389 > 8 > 74 > 61.32527700940867 > 0 > 3 > 0 > 0 > 5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine > 5.23 > 5.8052708939835584 > -5.40 > 1 > 4 > 1 > 13.61834334125873 > 11.57916953570114 > 10.074307542437316 > 105.24000000000001 > 153.8568 > 9 > 0 > 2.22e-03 g/l > 5-chloro-N2-[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine > 0 $$$$