6852201 -OEChem-10051721183D 66 69 0 0 0 0 0 0 0999 V2000 3.4545 -2.3427 -1.2246 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 1.5272 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -3.6278 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -1.7007 -2.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9769 2.5779 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -0.7004 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 0.4047 0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 0.0281 0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 -2.4873 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -2.9088 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7864 -1.7462 1.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 3.3158 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 3.6783 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 4.1400 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 5.1777 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 5.6387 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 5.9937 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 1.8207 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 0.2208 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 -0.2078 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 -1.1921 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 -1.5423 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -0.9319 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -1.9794 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -2.5086 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 0.3084 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -2.7748 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -3.4925 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -1.6578 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 1.3063 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3438 -0.5569 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -3.6256 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.7911 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 1.6364 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 3.5589 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 3.3659 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 3.1341 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 3.9338 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 3.8557 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 5.4671 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 5.4075 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 6.1913 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 5.9550 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 5.8108 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 7.0626 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 1.2549 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 1.5481 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -0.2670 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 -1.6190 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -1.8764 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -0.5555 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6554 1.3870 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 0.8928 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 0.7191 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 -0.6170 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -3.8195 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 0.9104 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4850 2.2342 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -4.1612 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -0.8879 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3773 -0.3241 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -4.3946 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -1.1408 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1568 0.7395 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6593 2.0755 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9102 2.7692 1.9221 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 21 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 34 1 0 0 0 0 5 66 1 0 0 0 0 6 19 2 0 0 0 0 6 24 1 0 0 0 0 7 20 1 0 0 0 0 7 31 1 0 0 0 0 7 52 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 22 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 10 56 1 0 0 0 0 11 22 1 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > DB08309 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AMFGILNPFBVREA-UHFFFAOYSA-N/SDF?record_type=3d > OCCCNCCS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 > InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29) > AMFGILNPFBVREA-UHFFFAOYSA-N > C23H32N6O4S > 488.603 > 488.220574232 > 9 > 66 > 0.14289723567091095 > 52.98273115617366 > 1 > 4 > 0 > 0 > 3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol > 2.74 > 2.0402963782538523 > -4.20 > 1 > 0 > 4 > 0 > 12.139888564012317 > 9.007844623062748 > 8.040910691763138 > 142.11999999999998 > 129.92840000000004 > 12 > 1 > 3.05e-02 g/l > tetrahydrofolic acid > 0 $$$$