439530 -OEChem-11052019253D 63 66 0 1 0 0 0 0 0999 V2000 0.0905 -0.7086 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 2.7855 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.9090 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 2.2837 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -3.8621 1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.0424 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.7838 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.9808 -1.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.0177 1.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 3.9488 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -0.6868 0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 0.6065 1.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 1.3947 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5650 1.6026 -1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9776 -0.1149 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8970 0.3409 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7884 -0.4986 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.2838 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 2.2019 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -0.8026 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 2.5330 0.7377 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4353 -0.3070 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 1.6751 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -0.1243 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1975 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 1.1244 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -0.5746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -0.3947 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -1.4704 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.4827 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -1.9388 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -1.7590 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -2.5310 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -4.5915 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.9673 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.6477 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -0.5523 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 0.4333 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 1.6953 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -0.0564 -3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.1855 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.5281 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -1.1954 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 2.3785 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 -2.1296 -4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 1.9795 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 1.8447 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 4.2124 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 4.5179 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 1.7036 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.1303 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1969 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -2.3618 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -0.8693 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.8360 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2669 0.5841 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -0.8751 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -0.9880 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -2.4790 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -2.2146 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -4.5909 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -4.2352 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -5.6323 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 19 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 26 2 0 0 0 0 10 21 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > DB08437 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXWNCPJZOCPEPQ-NVWDDTSBSA-N/SDF?record_type=3d > COC1=CC=C(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=NC3=C2N=CN=C3N(C)C)C=C1 > InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 > RXWNCPJZOCPEPQ-NVWDDTSBSA-N > C22H29N7O5 > 471.5096 > 471.223017073 > 10 > 63 > 0.9193376478684261 > 49.25014464307331 > 1 > 4 > 0 > 1 > (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide > -0.10 > -0.29873975099999955 > -2.67 > 1 > 1 > 4 > 1 > 13.064599517300167 > 12.349177327865986 > 8.032982314015168 > 160.88 > 122.96089999999998 > 8 > 1 > 1.01e+00 g/l > (2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol > 0 $$$$