121966 -OEChem-12072113073D 61 63 0 1 0 0 0 0 0999 V2000 3.6997 -1.1203 -1.2841 P 0 0 1 0 0 0 0 0 0 0 0 0 2.0074 -3.4031 -0.5210 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.9077 -1.0308 1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.6484 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -3.8134 2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 0.2734 -0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 4.7277 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 3.5301 2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -3.3037 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 2.6945 0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 -1.9767 -0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 0.2743 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 -0.7362 -2.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -3.2719 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -1.8320 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -4.5958 -0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 3.2558 -2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 0.0584 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 1.7541 -1.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -3.2854 0.8869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2820 -2.3225 1.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3204 -2.3986 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -1.0725 0.8428 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0282 3.3663 0.4040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5091 2.8597 1.7520 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2056 2.5195 -0.0788 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2502 1.3479 1.6928 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8180 1.0412 -0.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1560 -2.2007 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.7884 3.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 0.5542 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 0.6603 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.6011 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 2.2892 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 2.1189 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 -4.1326 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -2.5939 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 -2.7593 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -2.3074 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -1.0235 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 3.3423 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 3.1038 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 2.8410 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 1.1315 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 0.8755 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -1.2784 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -2.1679 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -0.2961 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.2388 3.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 0.9597 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -4.3408 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 0.0501 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 5.0204 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 3.3200 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 2.2433 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 2.2040 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 2.0722 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.5379 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 3.1595 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -1.3959 -3.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -2.4678 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 15 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 28 1 0 0 0 0 7 24 1 0 0 0 0 7 53 1 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 29 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 12 32 2 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 17 34 2 0 0 0 0 18 23 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 19 34 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 29 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > DB03723 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOSQFDVXNQFKBY-CGAXJHMRSA-N/SDF?record_type=3d > C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 > ZOSQFDVXNQFKBY-CGAXJHMRSA-N > C16H26N2O15P2 > 548.3296 > 548.080841196 > 12 > 61 > -2.001009547133184 > 46.34342913481257 > 0 > 7 > 0 > 0 > {[hydroxy({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid > -1.09 > -2.653509559666667 > -1.68 > 1 > -2 > 3 > -2 > 3.1763386933118705 > 1.7326140016891391 > -3.2403442590943885 > 251.07999999999998 > 107.75849999999998 > 8 > 0 > 1.16e+01 g/l > formic acid > 0 $$$$