5288821 -OEChem-10051720093D 58 61 0 1 0 0 0 0 0999 V2000 -3.8441 2.7578 1.0900 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.9637 1.9074 -0.7641 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 0.2001 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 1.4476 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 2.1882 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 2.0918 -2.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 1.8170 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 4.1749 0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 2.8370 2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 1.6312 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 0.5480 -1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1976 3.1741 -1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -1.9812 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -3.2661 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -3.6874 0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -5.9184 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -6.2900 -0.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -0.4485 0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 1.3310 -0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1591 1.5101 0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5691 -0.1004 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -0.7743 0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5086 2.0667 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -3.2666 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -2.0326 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -4.0477 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 1.8377 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -5.4225 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 1.9190 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -5.0330 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 0.8016 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 3.1444 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 0.9100 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 3.2525 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 2.1354 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -1.4149 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 2.0561 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 2.1332 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -0.1547 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.5663 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -1.0454 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 3.0501 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 1.3939 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.1475 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -5.4647 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 4.0228 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -5.9224 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 -7.2852 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 4.7656 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.0587 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 4.2066 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.5339 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9503 2.2196 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -2.2170 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.8786 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -0.9733 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9651 1.7180 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 0.4062 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 6 27 2 0 0 0 0 8 49 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 30 1 0 0 0 0 16 28 1 0 0 0 0 16 30 2 0 0 0 0 17 28 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 31 1 0 0 0 0 18 36 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 45 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 46 1 0 0 0 0 33 35 1 0 0 0 0 33 50 1 0 0 0 0 34 35 2 0 0 0 0 34 51 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > DB03126 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QPKUEBLEGWBRHC-BFHYXJOUSA-N/SDF?record_type=3d > [H][C@@]1(C[C@]([H])(OC(=O)C2=CC=CC=C2NC)[C@@]([H])(COP(O)(=O)OP(O)(O)=O)O1)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1 > QPKUEBLEGWBRHC-BFHYXJOUSA-N > C18H22N6O10P2 > 544.349 > 544.087263978 > 12 > 58 > -2.421455626728163 > 48.34354695327702 > 0 > 5 > 0 > 0 > [({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid > 0.19 > -1.9793825716439486 > -2.46 > 1 > -2 > 4 > -3 > 2.4793413993999547 > 0.7707876041098396 > 4.94796621612939 > 230.46999999999994 > 123.44649999999996 > 10 > 0 > 1.91e+00 g/l > tetrahydrofolic acid > 0 $$$$