25195347 -OEChem-10051720553D 47 50 0 1 0 0 0 0 0999 V2000 -6.0910 -1.4922 0.4321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.1520 2.2980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 0.8762 -0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 2.7716 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 3.8464 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 0.0301 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -0.1532 -0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -1.5919 -0.8852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 0.6763 -1.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -1.6059 0.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -3.8627 0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -4.4817 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 1.1315 -0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8286 1.9654 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1109 2.7735 0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1239 1.7679 0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7725 0.9360 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -0.3538 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -1.3415 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -2.2204 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -3.5247 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 0.5933 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -2.8967 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 0.7183 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 -0.3058 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 1.8583 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -0.1902 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 1.9740 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 0.9498 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 1.6624 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 1.3168 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 3.1994 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 2.2394 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 0.3579 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 1.5786 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 3.3426 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 4.3117 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 1.6068 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -0.4862 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -0.3396 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.4102 -2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.2019 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -4.2310 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -5.4225 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -1.1942 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 2.6664 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 2.8698 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 38 1 0 0 0 0 10 19 2 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 11 23 2 0 0 0 0 12 21 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 M END > DB07045 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VBJKVZXRYLCYGQ-XNIJJKJLSA-N/SDF?record_type=3d > [H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1 > VBJKVZXRYLCYGQ-XNIJJKJLSA-N > C17H18Cl2N6O4 > 441.269 > 440.076658508 > 9 > 47 > 0.0029228272320877082 > 42.56511696005205 > 1 > 5 > 0 > 1 > (2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol > 1.39 > 0.9986267306666667 > -2.94 > 0 > 0 > 4 > 0 > 13.890567816888932 > 12.452194893000847 > 3.485496089572628 > 151.57 > 107.08489999999999 > 5 > 1 > 5.11e-01 g/l > biotin > 0 $$$$