447655 -OEChem-10051721173D 50 53 0 0 0 0 0 0 0999 V2000 3.8299 0.4169 -0.8914 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 1.0095 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 0.3455 -1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 0.6673 -2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 -1.0570 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 -0.7260 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -3.1805 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -3.0968 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 -2.9503 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 1.5736 0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 3.1171 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 3.6465 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 3.8072 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 5.1672 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 5.3275 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 5.8493 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 1.6012 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -0.3602 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -1.0674 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -2.4532 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -2.4060 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 -1.8868 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -2.6593 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -1.0511 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.4851 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -3.3966 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.7899 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -2.9626 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 3.3473 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 3.3520 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 3.2076 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 3.4706 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 3.5285 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 5.5144 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 5.4572 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 5.6267 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 5.7868 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 6.9325 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 5.6768 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 1.3353 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 1.2467 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8804 0.2103 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -4.0862 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 -1.8861 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -0.9196 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -4.3116 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -1.4673 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.5369 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 1.9996 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 2.2215 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 20 1 0 0 0 0 9 22 2 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB08248 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKDUVKJYBJDZQW-UHFFFAOYSA-N/SDF?record_type=3d > NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1 > InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24) > BKDUVKJYBJDZQW-UHFFFAOYSA-N > C18H22N6O3S > 402.471 > 402.14740929 > 7 > 50 > -0.01217494126014639 > 42.02491974139415 > 1 > 3 > 0 > 1 > 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide > 3.29 > 2.9792677936666663 > -4.31 > 1 > 0 > 4 > 0 > 10.258783300690736 > 8.92973936989767 > 2.43472873286679 > 135.88 > 104.69720000000001 > 6 > 1 > 1.97e-02 g/l > biotin > 0 $$$$