5288882 -OEChem-11261916463D 79 83 0 1 0 0 0 0 0999 V2000 1.4265 4.3140 -0.8443 P 0 0 1 0 0 0 0 0 0 0 0 0 2.3288 3.6512 1.8962 P 0 0 1 0 0 0 0 0 0 0 0 0 1.6840 -0.0192 -3.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 0.2628 3.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 0.7422 -4.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -1.1883 -2.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -2.1968 4.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -3.0571 1.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 3.2566 -1.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 2.3809 2.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 3.4576 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 4.5641 -1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 5.5674 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 4.9409 2.5604 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7868 3.3980 1.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -2.9912 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 1.6214 0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -2.1037 -2.2765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -0.5737 1.7577 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0553 -4.1200 -1.5069 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.7406 -1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -2.1088 0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -4.4863 0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -1.8564 1.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 0.9105 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3609 -0.4277 -2.2720 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9936 1.2448 -3.2613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7800 -1.0820 -3.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 -1.3821 2.8859 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4718 -1.6782 1.9979 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4201 0.0701 3.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6305 -0.9112 2.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6516 2.0351 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 1.0639 2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -1.9050 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -1.4142 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -3.4495 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 0.5599 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 -3.1670 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -1.1254 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 0.0455 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 0.9002 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -3.2462 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 0.4073 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 -2.0497 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -0.9438 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 1.2414 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0793 1.5885 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 1.6600 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -0.2797 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.7895 -4.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -1.5617 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -1.5694 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -1.2837 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.2836 4.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -1.4786 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 1.4784 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 2.2321 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 0.9424 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.9237 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.6083 -4.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -2.0365 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -1.9488 4.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -3.4979 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -2.3091 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -3.8808 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 1.1894 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.8209 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -0.4870 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 0.9860 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.0533 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 5.2731 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -5.3364 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -4.5176 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 -1.0969 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8038 -2.4747 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 0.6711 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8068 2.1961 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 2.1597 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 25 1 0 0 0 0 5 61 1 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 29 1 0 0 0 0 7 63 1 0 0 0 0 8 30 1 0 0 0 0 8 64 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 12 72 1 0 0 0 0 16 45 2 0 0 0 0 17 47 2 0 0 0 0 18 28 1 0 0 0 0 18 35 1 0 0 0 0 18 37 1 0 0 0 0 19 32 1 0 0 0 0 19 36 2 0 0 0 0 19 38 1 0 0 0 0 20 37 2 0 0 0 0 20 39 1 0 0 0 0 21 35 2 0 0 0 0 21 46 1 0 0 0 0 22 43 1 0 0 0 0 22 46 2 0 0 0 0 23 43 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 45 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 33 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 43 2 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 68 1 0 0 0 0 44 47 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 46 71 1 0 0 0 0 47 48 1 0 0 0 0 48 77 1 0 0 0 0 48 78 1 0 0 0 0 48 79 1 0 0 0 0 M CHG 2 14 -1 19 1 M END > DB02732 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGHBFOOIAAJJMI-YDKVLQLQSA-N/SDF?record_type=3d > [H]N([H])C(=O)C1=C(CC(C)=O)C=C[N+](=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O > InChI=1S/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18-,19-,23-,24-/m1/s1 > SGHBFOOIAAJJMI-YDKVLQLQSA-N > C24H31N7O15P2 > 719.4884 > 719.135336381 > 16 > 79 > 64.3838116747174 > 0 > 7 > 0 > 0 > 1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-(2-oxopropyl)-1lambda5-pyridin-1-ylium > -0.83 > -9.99436348703882 > -2.66 > 1 > 5 > -1 > 2.2830185411659443 > 1.8542391602705337 > 4.930731099435778 > 338.1599999999999 > 155.73389999999998 > 13 > 0 > 1.70e+00 g/l > (2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid > 0 $$$$