4369128 -OEChem-10051720133D 70 74 0 1 0 0 0 0 0999 V2000 -4.8234 -2.1708 -2.5042 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 1.0620 -2.8664 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 3.8458 2.1778 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.3672 2.4159 1.1197 P 0 0 1 0 0 0 0 0 0 0 0 0 1.4298 0.3915 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -0.2383 -1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.5903 3.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.0954 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 2.5633 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 1.4040 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 3.6951 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -1.0708 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 5.0965 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 3.9880 3.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 -4.1129 1.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 2.9788 0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 1.8185 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 0.5883 -0.9438 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -2.7340 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -2.2966 -1.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -3.5571 0.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 0.4739 -3.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -4.4578 2.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -4.7144 2.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 2.0608 -4.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 0.7199 2.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7238 0.7683 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5343 0.9639 2.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7475 0.0971 0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1545 -2.2324 -1.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7958 -1.5109 -1.9285 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1755 2.4410 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 0.6587 -1.9485 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3191 -1.3334 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 0.0058 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -3.0234 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 -3.2064 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 1.8515 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 1.7291 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -0.0561 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -3.9601 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.2550 -2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -4.2529 1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 1.5503 -3.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 1.4270 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.8118 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 0.4417 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -0.9913 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -3.0994 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 -1.3660 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 2.9904 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 2.9040 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.9908 -2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -2.9760 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -2.1217 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -0.5847 4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 0.0932 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 2.2313 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 2.6798 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 2.2145 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -3.4084 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 3.1442 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 -3.4195 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 2.1245 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 5.0729 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -4.5415 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -5.2417 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 1.6123 -5.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 2.8939 -5.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 3.5190 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 63 1 0 0 0 0 2 35 1 0 0 0 0 2 64 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 31 1 0 0 0 0 6 33 1 0 0 0 0 7 26 1 0 0 0 0 7 56 1 0 0 0 0 8 27 1 0 0 0 0 8 57 1 0 0 0 0 9 32 1 0 0 0 0 10 38 1 0 0 0 0 12 40 2 0 0 0 0 13 65 1 0 0 0 0 15 41 2 0 0 0 0 16 70 1 0 0 0 0 18 29 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 30 1 0 0 0 0 19 37 1 0 0 0 0 19 54 1 0 0 0 0 20 31 1 0 0 0 0 20 36 1 0 0 0 0 20 55 1 0 0 0 0 21 36 1 0 0 0 0 21 43 1 0 0 0 0 21 61 1 0 0 0 0 22 40 1 0 0 0 0 22 44 2 0 0 0 0 23 41 1 0 0 0 0 23 43 2 0 0 0 0 24 43 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 44 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 32 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 36 37 2 0 0 0 0 37 41 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 42 2 0 0 0 0 39 60 1 0 0 0 0 42 44 1 0 0 0 0 42 62 1 0 0 0 0 M END > DB03300 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKSPNQYEWZEMMI-FEFZDOOUSA-N/SDF?record_type=3d > [H][C@]12NC3=C(N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3 > InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1 > WKSPNQYEWZEMMI-FEFZDOOUSA-N > C19H26N8O13P2S2 > 700.53 > 700.053599273 > 16 > 70 > 61.051995031954846 > 0 > 11 > 0 > 0 > {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid > -0.57 > -4.269391009503618 > -2.96 > 1 > 5 > -3 > 3.2700780058852645 > 1.8622254266789682 > -0.03202371162771667 > 311.4399999999999 > 160.60320000000002 > 9 > 0 > 7.65e-01 g/l > dtpp-mCDP > 0 $$$$