5885 -OEChem-12201913343D 76 80 0 1 0 0 0 0 0999 V2000 5.7995 1.8802 -1.1248 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 2.7849 -1.0905 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.7152 2.7346 -0.8298 P 0 0 1 0 0 0 0 0 0 0 0 0 1.3370 1.2879 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -0.9904 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 1.1832 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 2.9264 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 3.0365 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3668 -3.3375 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -4.1230 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 1.2994 -1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 2.7928 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 1.2866 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1929 1.1175 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 3.3772 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 4.1707 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 1.5635 -1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 3.8498 -1.8329 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6356 2.5968 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 1.2885 4.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -0.6527 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -1.8453 0.9778 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0364 -2.0053 -1.4647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -2.1678 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -4.3678 -0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -4.8834 -1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 1.8735 2.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 1.5256 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0793 2.8429 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5295 0.5594 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5896 2.7024 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6960 -2.4094 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8983 -2.7372 0.0966 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1532 -1.0359 -1.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5385 -2.1607 -0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7081 3.2195 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 0.1073 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -1.8517 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -0.7949 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -2.6763 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.6447 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -2.7720 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -0.3233 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -3.9789 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -2.5059 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -1.2669 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -3.4516 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.9754 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 1.5553 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 3.7213 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 0.2371 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 3.1820 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 -2.4524 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -2.2296 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -0.9023 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 -2.8496 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.6763 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 4.2863 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 0.2389 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0030 -0.0751 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 3.7573 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 0.0096 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -3.0734 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 -4.4441 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 0.0150 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 -3.7172 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -3.2495 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -1.0585 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 1.6256 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 1.4275 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -3.7972 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 4.2090 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -4.5957 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -5.8246 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 2.7907 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 1.7021 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 17 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 36 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 37 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 16 72 1 0 0 0 0 20 48 2 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 35 1 0 0 0 0 22 41 1 0 0 0 0 22 42 2 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 47 1 0 0 0 0 25 44 1 0 0 0 0 25 47 2 0 0 0 0 26 44 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 48 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 71 1 0 0 0 0 M CHG 2 18 -1 22 1 M END > DB03461 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XJLXINKUBYWONI-NNYOXOHSSA-N/SDF?record_type=3d > NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > XJLXINKUBYWONI-NNYOXOHSSA-N > C21H28N7O17P3 > 743.405 > 743.075452041 > 17 > 76 > -2.968305745311433 > 62.908792939306814 > 0 > 8 > 0 > 0 > 1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium > -0.81 > -10.60990857786625 > -2.22 > 1 > -3 > 5 > -3 > 0.902273308632644 > 0.6629253793951223 > 4.866344188636829 > 367.62000000000006 > 151.74810000000002 > 13 > 0 > 4.84e+00 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$