6102809 -OEChem-10051720393D 67 71 0 1 0 0 0 0 0999 V2000 3.0119 1.0056 3.2430 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 2.1024 -0.3255 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7983 -2.0485 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -3.2426 2.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -3.3430 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 0.3322 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 0.5267 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 2.5248 -0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 2.8264 1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 2.4536 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 1.2486 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -0.8697 0.7174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -2.6705 -0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 -3.1916 -2.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -0.3810 -1.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 0.2879 -3.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -1.1875 -4.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 0.7989 0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0115 -0.6265 1.1424 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1738 1.6625 1.7769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8786 -0.6999 2.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 3.1603 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 3.6988 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 0.2480 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -2.0308 2.3999 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1576 -2.3503 1.7225 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2943 -1.4401 1.2563 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6272 -2.8263 0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1370 3.5362 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 0.0694 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 4.0518 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.5567 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 3.8992 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -3.6247 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -1.9006 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -0.9247 -3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.4814 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 0.7711 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -1.3830 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 1.4339 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -1.3385 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 -1.0694 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 3.4125 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 3.6825 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 2.1508 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -1.7523 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 4.7672 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 3.2263 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -1.3798 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -1.4423 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -1.7011 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -3.8852 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 4.0604 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 2.4785 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 0.5568 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 0.3515 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 5.1088 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 3.5011 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -3.0065 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 -3.5179 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 4.2570 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 4.4769 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -4.6108 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 1.4503 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 3.7754 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -0.4623 -4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -2.0918 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 8 33 1 0 0 0 0 9 65 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 28 1 0 0 0 0 13 32 1 0 0 0 0 13 34 1 0 0 0 0 14 34 2 0 0 0 0 14 35 1 0 0 0 0 15 32 2 0 0 0 0 15 37 1 0 0 0 0 16 36 1 0 0 0 0 16 37 2 0 0 0 0 17 36 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 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 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 37 64 1 0 0 0 0 M END > DB04651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KBOGUFFJCBPJEH-SQGSUPJISA-N/SDF?record_type=3d > NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)C2=NC=N1 > InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1 > KBOGUFFJCBPJEH-SQGSUPJISA-N > C20H30N7O8PS > 559.533 > 559.161418173 > 10 > 67 > -0.9917637764668557 > 53.97045535742362 > 0 > 6 > 0 > 0 > ({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid > -1.04 > -3.131012457540333 > -2.47 > 1 > -1 > 5 > -1 > 12.430749304354098 > 1.9121773432583258 > 3.9428630483477454 > 216.2 > 130.60369999999998 > 11 > 0 > 1.90e+00 g/l > tetrahydrofolic acid > 0 $$$$