656970 -OEChem-10051721243D 39 41 0 1 0 0 0 0 0999 V2000 5.4254 -1.5154 -0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 1.8587 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.0516 0.3173 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8952 1.5399 0.7725 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -1.7851 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -1.3445 -0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 0.7715 -0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 0.1193 -0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 1.5092 -0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4810 -0.5342 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.3828 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.3224 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 0.1622 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.1994 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -0.5129 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 1.4570 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 0.3473 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1554 -1.0910 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 -0.0810 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -2.1091 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -0.4308 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.2779 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -1.6273 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -0.1995 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 1.9690 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 1.7549 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 0.1311 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -1.4036 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 0.7327 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.6511 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 2.7254 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 2.3060 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 2.3582 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 -0.5555 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7299 -2.0087 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 -0.4753 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 -3.1180 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 1.7176 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 0.4261 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 15 1 0 0 0 0 5 20 2 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > DB08606 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NTHMDFGHOCNNOE-ZJUUUORDSA-N/SDF?record_type=3d > [H][C@]1(O)CN(CC2=CNC3=C(N)N=CN=C23)C[C@]1([H])CSC > InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 > NTHMDFGHOCNNOE-ZJUUUORDSA-N > C13H19N5OS > 293.388 > 293.131030945 > 5 > 39 > 0.9681580352149424 > 31.33782627991603 > 1 > 3 > 0 > 1 > (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol > -0.07 > 0.441478671000001 > -2.47 > 0 > 1 > 3 > 1 > 14.55358120970256 > 13.468161850566293 > 8.42486184286236 > 91.06 > 82.51620000000001 > 4 > 1 > 9.96e-01 g/l > tetrahydrofolic acid > 0 $$$$