448968 -OEChem-10051721203D 43 46 0 0 0 0 0 0 0999 V2000 4.5094 0.5232 1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 -0.3723 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 0.4115 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -1.0471 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.0181 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 -3.2827 0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -3.9300 0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 1.6520 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 0.1665 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 2.5094 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 1.2637 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -0.7694 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -1.6605 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 3.8103 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.8175 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 0.9220 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.2952 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -2.9603 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 0.4968 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 4.6509 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.0146 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -0.1286 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -2.3060 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -0.0294 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 2.1919 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 1.4022 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 2.7373 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 1.9465 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 2.1078 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 1.6492 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 4.3907 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 3.5873 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 1.3212 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.2136 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 5.5771 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 4.1102 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 4.9177 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -0.5322 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -2.5994 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 -0.9324 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5357 0.7048 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -4.8675 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -3.6917 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 12 2 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 23 2 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > DB08436 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCDXXNIRWRRGBX-UHFFFAOYSA-N/SDF?record_type=3d > CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12 > InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20) > JCDXXNIRWRRGBX-UHFFFAOYSA-N > C17H19N5O2 > 325.3651 > 325.153874877 > 6 > 43 > 0.0047742330390161515 > 35.01945987173683 > 1 > 1 > 0 > 1 > 8-[(2H-1,3-benzodioxol-5-yl)methyl]-9-butyl-9H-purin-6-amine > 2.94 > 2.5972003683333336 > -3.20 > 0 > 0 > 4 > 0 > 18.560640651321563 > 3.707857614116325 > 88.08000000000001 > 90.29910000000001 > 5 > 1 > 2.04e-01 g/l > biotin > 0 $$$$