24963033 -OEChem-10051721093D 56 58 0 0 0 0 0 0 0999 V2000 -4.6694 -1.0104 -0.5679 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 -0.4803 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5889 -2.0570 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 2.9700 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 1.8910 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 2.7304 -1.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -1.1063 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 0.2896 0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 -2.9984 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -3.1587 0.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 1.8512 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.8158 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 3.0184 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 1.1854 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.1641 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.5570 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 1.3590 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 4.3753 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 -1.5931 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -1.2351 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -2.5262 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -2.3916 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 1.4261 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -2.5814 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -1.0711 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -3.0480 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.5378 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -2.5463 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 2.6800 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 4.1425 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 2.8828 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 0.0973 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 1.5153 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 1.4628 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0746 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 1.4618 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 1.4534 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 0.8363 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 4.5357 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 4.5504 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 5.1292 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 -0.7834 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.0888 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 1.5854 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 1.2120 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -2.9970 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 -0.3054 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -3.9156 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 -3.8167 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.1342 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -3.1596 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 3.5201 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 2.5361 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2051 4.3169 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 5.0094 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6535 4.0134 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 16 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 48 1 0 0 0 0 10 22 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 28 2 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > DB07790 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LDXLQEXLXZCYSR-UHFFFAOYSA-N/SDF?record_type=3d > COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1 > InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25) > LDXLQEXLXZCYSR-UHFFFAOYSA-N > C20H26N6O3S > 430.524 > 430.178709418 > 7 > 56 > 0.09151280554709854 > 46.877800738363135 > 1 > 2 > 0 > 1 > N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide > 2.21 > 1.905909144333334 > -3.50 > 1 > 0 > 3 > 0 > 12.575928167382266 > 10.610474521192875 > 6.004350653104507 > 111.03 > 115.3539 > 8 > 1 > 1.37e-01 g/l > tetrahydrofolic acid > 0 $$$$