6914564 -OEChem-10051721103D 49 52 0 0 0 0 0 0 0999 V2000 1.0890 2.0772 2.5228 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 1.4090 -0.7081 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 1.1288 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 1.5973 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -0.8928 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 1.3635 0.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -1.1180 0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 -3.1825 -0.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -4.6243 0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -3.8058 0.9487 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 0.2323 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -0.2914 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 0.8507 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 1.9654 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -2.2099 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -0.3163 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -2.3287 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 3.1178 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 2.4429 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -3.5936 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 1.4884 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 1.2630 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 1.3194 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 1.5868 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.7616 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -4.3586 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 1.8126 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 1.3053 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 0.9773 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -0.5887 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 0.5023 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 -1.0555 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 0.0976 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 1.6473 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 1.2155 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 0.6064 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2285 3.7045 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 3.8036 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9517 2.7718 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7851 1.6126 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4651 2.8761 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 3.2072 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 1.0500 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -5.2067 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 2.0214 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 0.3874 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 2.1302 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -4.7340 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 -3.0381 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 8 26 1 0 0 0 0 9 20 1 0 0 0 0 9 26 2 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > DB07877 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MWGWLDJLENCVRQ-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N > InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) > MWGWLDJLENCVRQ-UHFFFAOYSA-N > C18H21BrN6O2S > 465.367 > 464.063007283 > 7 > 49 > 1.002740867131033 > 44.112114743113494 > 1 > 2 > 0 > 1 > 8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine > 2.49 > 3.426588200666667 > -4.02 > 1 > 1 > 4 > 1 > 18.360971878327476 > 10.545009203801346 > 100.11000000000001 > 113.80030000000001 > 7 > 1 > 4.43e-02 g/l > biotin > 0 $$$$