444053 -OEChem-12201913403D 63 67 0 1 0 0 0 0 0999 V2000 -2.4411 0.3398 2.7866 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.2676 3.0885 -1.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -1.5619 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 1.1083 1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -0.9996 2.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 3.7989 1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -4.6495 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -4.5045 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 3.7904 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -0.2301 3.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 1.1731 3.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 0.1960 -1.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -2.1517 -4.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -1.1534 0.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 0.9141 -1.7023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 0.1362 2.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -0.9723 -2.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -0.6399 -1.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 0.9657 -0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 1.8692 1.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 1.6433 0.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2091 2.9747 1.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1160 -2.5414 0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1168 2.0072 -0.7848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2044 -3.3861 1.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0612 -3.4610 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5384 3.5867 -0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0778 -2.1089 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2221 -1.8467 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 3.1786 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -0.5210 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -0.7259 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 0.0618 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 0.6944 -2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 0.2733 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -0.2957 -3.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -1.2308 -3.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 1.0360 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 0.1442 -1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 0.9341 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 2.8894 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 -3.1464 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 2.3628 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -2.8845 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -3.6625 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 4.6788 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -2.2181 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -1.2622 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -2.5752 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 3.5246 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 2.0975 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 4.6529 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -5.1735 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -4.4776 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.0605 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 1.3660 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 3.5199 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -1.5975 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -0.4375 -3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -0.6234 4.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 0.1132 -2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 2.4139 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 1.9238 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 5 29 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 30 1 0 0 0 0 9 57 1 0 0 0 0 10 60 1 0 0 0 0 12 33 2 0 0 0 0 13 37 2 0 0 0 0 14 28 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 24 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 32 2 0 0 0 0 16 35 1 0 0 0 0 17 33 1 0 0 0 0 17 37 1 0 0 0 0 17 58 1 0 0 0 0 18 31 2 0 0 0 0 18 39 1 0 0 0 0 19 38 1 0 0 0 0 19 39 2 0 0 0 0 20 38 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 35 1 0 0 0 0 32 55 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 38 2 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 39 61 1 0 0 0 0 M END > DB03447 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QARCCHXXGAIRFS-KPKSGTNCSA-N/SDF?record_type=3d > NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N4C=CC(=O)NC4=O)[C@@H](O)[C@H]3O)C2=NC=N1 > InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 > QARCCHXXGAIRFS-KPKSGTNCSA-N > C19H24N7O12P > 573.4073 > 573.122055779 > 14 > 63 > -0.9937566719173146 > 50.2762047300085 > 0 > 7 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid > -1.49 > -5.826674071789729 > -2.22 > 1 > -1 > 5 > -1 > 9.700379491060355 > 1.8180377960241014 > 3.9420593830951804 > 274.17 > 122.85509999999996 > 8 > 0 > 3.49e+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 $$$$