447462 -OEChem-11241922213D 58 60 0 1 0 0 0 0 0999 V2000 2.8524 -2.2735 -1.2642 P 0 0 2 0 0 0 0 0 0 0 0 0 4.0598 0.2240 -0.2837 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7956 -1.5081 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -4.2213 2.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 3.1925 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.8005 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 0.8348 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 2.4605 2.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.6325 2.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 3.7294 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.8762 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 -0.3775 1.4489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -2.7491 -2.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 1.4083 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -3.2783 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.3051 0.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 2.2923 -2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -0.6053 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 0.9471 -0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -3.8163 0.8378 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2137 -2.7989 0.6528 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5713 -3.0317 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -1.6312 0.9568 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3407 -2.7787 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 2.2593 1.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4351 1.9147 2.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3197 3.5396 0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 1.9352 1.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5836 3.4786 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -0.1724 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -0.0428 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.7752 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 1.4163 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 1.2267 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -4.7191 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -2.9349 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -3.4035 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -3.0525 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -1.5004 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -2.5471 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -3.7662 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 1.4278 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 2.6472 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 4.4014 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 1.8482 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 4.4425 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 2.7389 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -4.6786 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -0.6234 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 3.2080 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 0.4566 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4146 1.3670 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 4.5570 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 2.2969 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 0.6974 -3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 1.0467 -3.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -2.1275 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 1.3124 -1.4548 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 7 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 20 1 0 0 0 0 4 48 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 7 28 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 26 1 0 0 0 0 9 51 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 12 31 2 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 17 33 2 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 31 1 0 0 0 0 19 33 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 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 29 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 32 2 0 0 0 0 30 49 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > DB03161 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AJUADKZRQSBUAK-KDGZBOQCSA-N/SDF?record_type=3d > [H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O1 > InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1 > AJUADKZRQSBUAK-KDGZBOQCSA-N > C15H24N2O15P2 > 534.303 > 534.065191132 > 12 > 58 > 44.46022769160744 > 0 > 7 > 0 > 0 > {[hydroxy({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-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 > -1.29 > -3.070084584333334 > -1.67 > 1 > 3 > -2 > 3.176365422960129 > 1.7326574728244148 > -3.2403442590943885 > 251.07999999999998 > 103.33969999999998 > 8 > 0 > 1.13e+01 g/l > 1lambda4-thia-2,3,4,5-tetracupratetracyclo[2.1.0.0^{1,3}.0^{2,5}]pentane > 0 $$$$