46700744 -OEChem-10051722383D 85 89 0 1 0 0 0 0 0999 V2000 -0.6438 -1.5060 2.2809 P 0 0 2 0 0 0 0 0 0 0 0 0 1.2985 -1.9421 -0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -3.8249 -2.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -4.6119 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -2.8439 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -0.3773 1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -1.2485 3.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 3.8042 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 -0.8513 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 -1.1566 2.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.2461 -1.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.7734 -2.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -0.0547 0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -1.6754 2.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 2.1376 1.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.5097 3.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -2.7939 -1.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1909 -3.2817 -0.3195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2518 -1.6563 -1.7931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7054 -3.1300 -0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7145 -2.4514 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -2.9892 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 0.4084 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 0.6142 -2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 1.6586 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 2.5387 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 0.8844 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -1.9250 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2724 0.2271 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.9239 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 -3.4251 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -1.2792 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 -0.2119 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.2119 -2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2713 -1.0131 -2.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 0.9119 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 1.6500 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 4.6000 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 1.5137 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.9931 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 2.8345 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 1.0724 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 3.5706 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 3.7191 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 1.8085 -2.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 3.1294 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -2.6346 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -1.6357 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -3.9660 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -1.7104 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -3.3467 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -2.0633 -3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -3.8856 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -2.1348 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -3.4558 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -4.8704 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 0.3416 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 -2.2596 3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -1.4618 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -3.9157 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -3.6231 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 -3.9093 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 0.6637 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 -0.9103 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 1.1708 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -0.4097 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 1.5516 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 2.0977 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 0.7529 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5112 -0.7429 -3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0146 -1.7468 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 -1.5078 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8772 1.2233 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4439 0.2363 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6807 1.8035 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 4.7710 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 4.1405 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 5.5708 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 0.9875 3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 3.2943 3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.0393 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 4.6016 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 4.7527 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.3485 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 3.7013 -3.2593 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 2 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 18 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 6 30 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 32 2 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 13 27 2 0 0 0 0 14 28 1 0 0 0 0 14 58 1 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 30 39 2 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 40 1 0 0 0 0 37 42 2 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 40 43 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 80 1 0 0 0 0 42 45 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 46 1 0 0 0 0 44 83 1 0 0 0 0 45 46 2 0 0 0 0 45 84 1 0 0 0 0 46 85 1 0 0 0 0 M END > DB11966 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YFXGICNMLCGLHJ-RSKRLRQZSA-N/SDF?record_type=3d > COC1=C2N=CN([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC4=C5C=CC=CC5=CC=C4)[C@@H](O)[C@@]3(C)O)C2=NC(N)=N1 > InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1 > YFXGICNMLCGLHJ-RSKRLRQZSA-N > C30H39N6O9P > 658.649 > 658.251613858 > 10 > 85 > 66.9120686026499 > 0 > 4 > 0 > 0 > 2,2-dimethylpropyl (2S)-2-[({[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propanoate > 2.32 > 3.076303200999999 > -3.49 > 1 > 5 > 0 > 12.357027082727122 > 10.234718394345254 > 3.468367685333433 > 202.39999999999998 > 165.74799999999993 > 13 > 0 > 2.13e-01 g/l > 2,2-dimethylpropyl (2S)-2-({[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy(naphthalen-1-yloxy)phosphoryl}amino)propanoate > 0 $$$$