21874557 -OEChem-10061700073D 39 42 0 0 0 0 0 0 0999 V2000 -4.7569 0.5266 0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -0.6843 -1.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -1.9146 -1.1738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -1.7702 -0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 1.6096 -0.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 1.6553 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -0.4287 2.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 3.6298 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -0.5130 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -0.4854 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 0.2787 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -0.4325 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.7265 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 0.7517 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 0.3021 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -1.6721 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -0.4349 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -1.6469 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -0.3225 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 2.0637 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 2.2166 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -1.6293 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 -1.5798 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 -0.2464 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.4144 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -1.3330 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 1.6499 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -2.6230 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -2.5790 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 2.0620 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 2.2748 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 2.8926 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -2.5191 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -1.2997 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 0.4333 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 -2.4119 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 0.2882 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 4.1424 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 4.1095 -0.8017 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 3 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 21 2 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > DB06625 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HQSBCDPYXDGTCL-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(CN2N=NC3=C(N=C(N)N=C23)C2=CC=CO2)=CC=C1N > InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20) > HQSBCDPYXDGTCL-UHFFFAOYSA-N > C16H15N7O > 321.344 > 321.133808131 > 6 > 39 > 33.06798022742971 > 1 > 2 > 0 > 1 > 3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine > 1.51 > 2.221060885666667 > -3.18 > 0 > 4 > 0 > 15.775377857880223 > 4.159988058607316 > 121.67 > 102.04670000000002 > 3 > 1 > 2.12e-01 g/l > 3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine > 0 $$$$