11273179 -OEChem-01051816283D 62 66 0 1 0 0 0 0 0999 V2000 0.0873 -6.1859 -0.3477 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -2.2025 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 0.6561 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -0.9315 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -4.8791 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -6.7183 -1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 -5.5690 -1.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -7.2050 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 3.5571 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.5083 0.4606 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -0.7965 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.8007 1.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 2.7215 0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 1.4370 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4973 1.8927 -1.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -0.6106 -0.2296 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2068 -1.6172 0.1184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1174 -0.8212 0.8722 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4443 -2.7550 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8966 0.4575 0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1083 -3.8687 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 0.6798 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 0.9393 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -1.3629 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 0.4804 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 1.9186 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5568 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 2.7703 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 2.4196 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 2.1951 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0804 3.1189 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 2.4073 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5954 2.6698 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 3.5935 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5173 3.3690 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7039 2.6646 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5271 2.7260 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -0.7612 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -1.9145 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -0.2142 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -3.1628 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.0012 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -4.2918 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -3.4877 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 0.4270 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -2.3799 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 2.3903 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 3.7178 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 0.5294 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -7.5695 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3431 -6.1802 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 1.6744 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8969 3.3021 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 2.4995 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9780 4.1380 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4352 3.7398 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4892 0.9287 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4307 3.6752 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2763 2.1894 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 3.2097 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 1.7209 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 3.2930 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 9 32 2 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 22 2 0 0 0 0 12 28 1 0 0 0 0 13 27 1 0 0 0 0 13 28 2 0 0 0 0 14 27 1 0 0 0 0 14 32 1 0 0 0 0 14 49 1 0 0 0 0 15 32 1 0 0 0 0 15 36 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 34 2 0 0 0 0 31 53 1 0 0 0 0 33 35 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > DB05553 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NXHAXEBZOXCDKD-XIXRRVGJSA-N/SDF?record_type=3d > [H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1 > InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1 > NXHAXEBZOXCDKD-XIXRRVGJSA-N > C22H25N6O8P > 532.45 > 532.147148787 > 10 > 62 > 51.76303567016377 > 1 > 4 > 0 > 0 > {[(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}phosphonic acid > 0.82 > 0.6469463775076424 > -2.98 > 1 > 5 > -2 > 6.249375850843048 > 1.178875895616517 > 2.2306171450486136 > 179.17999999999998 > 129.75530000000003 > 8 > 0 > 5.56e-01 g/l > [(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxyphosphonic acid > 0 $$$$