4566 -OEChem-10051720563D 50 53 0 0 0 0 0 0 0999 V2000 5.6167 0.7380 -0.0723 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 0.5111 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -0.0970 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 1.5790 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -1.1261 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 -1.9122 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -3.5080 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -2.7251 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -4.0165 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 1.7136 1.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 2.8551 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 3.1446 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 3.9221 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 4.5538 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 5.3299 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 5.6109 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 1.4612 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -0.8101 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -1.8398 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -3.1587 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -2.4378 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -3.2357 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -1.9065 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -0.2793 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -2.3003 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -0.6954 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -1.4878 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 0.1170 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 2.8832 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 3.0309 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 2.4246 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 3.7414 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 3.8544 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 4.7472 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 4.6268 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 5.4478 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 6.0669 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 6.6010 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 5.6350 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 1.3924 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 1.2732 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -1.1340 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -3.7003 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -3.5600 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -3.2386 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -0.3698 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 -1.8128 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 1.0521 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 1.5564 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 2.6998 1.1537 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 27 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 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 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB07126 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWXORKPNCHJYOF-UHFFFAOYSA-N/SDF?record_type=3d > NS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 > InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24) > OWXORKPNCHJYOF-UHFFFAOYSA-N > C18H22N6O3S > 402.471 > 402.14740929 > 7 > 50 > -0.011446844658692945 > 42.23627007010354 > 1 > 3 > 0 > 1 > 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide > 3.29 > 2.9792677936666663 > -4.33 > 1 > 0 > 4 > 0 > 10.6950677976153 > 8.943533952275391 > 2.3433247300129803 > 135.88 > 104.6972 > 6 > 1 > 1.89e-02 g/l > tetrahydrofolic acid > 0 $$$$