4369234 -OEChem-01032017043D 53 56 0 1 0 0 0 0 0999 V2000 2.5822 0.2943 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -2.7498 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -2.6201 -2.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.1651 1.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 -2.0095 1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6759 -2.8717 1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5968 2.5083 -1.0063 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.1102 0.9423 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 0.2344 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 1.9139 0.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5229 -1.1070 -0.5437 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 1.5065 -0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 -0.0766 0.5843 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2490 1.9938 1.7714 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9306 1.3586 -0.6307 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7516 -1.5370 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5469 -0.5720 -1.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4870 -1.7099 -0.9813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2748 -0.3126 -1.5588 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4134 0.5615 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 -0.0443 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.4203 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.0087 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 1.1810 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 2.0492 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6717 0.9683 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8136 -1.0351 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 0.5809 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 0.0967 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -1.1811 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 0.9424 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9430 0.5020 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 -1.6217 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2914 -0.7801 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -1.0894 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 -1.0886 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -2.0990 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -0.3665 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.6965 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -3.3570 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -2.6773 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 1.8763 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 1.0594 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 3.0517 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 2.1424 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 -1.8564 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 1.7602 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 2.7748 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 1.9420 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 1.9556 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 -1.1512 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -1.6196 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8832 -3.3148 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 40 1 0 0 0 0 3 18 1 0 0 0 0 3 41 1 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 52 1 0 0 0 0 6 33 1 0 0 0 0 6 53 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 21 2 0 0 0 0 11 27 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 12 47 1 0 0 0 0 13 26 1 0 0 0 0 13 27 2 0 0 0 0 14 26 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 51 1 0 0 0 0 M CHG 2 7 -1 15 1 M END > DB03907 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UHHBFOLQOQSPLU-WGRQDFERSA-N/SDF?record_type=3d > [H]N([H])C1=C2N=CN([C@@H]3O[C@H](\C=C\CN([H])C(=O)C4=C(O)C(O)=CC(=C4)[N+]([O-])=O)[C@@H](O)[C@H]3O)C2=NC=N1 > InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1 > UHHBFOLQOQSPLU-WGRQDFERSA-N > C19H19N7O8 > 473.3963 > 473.129510619 > 12 > 53 > -0.881682365136214 > 44.5391740588006 > 0 > 6 > 0 > 1 > N-[(2E)-3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]-2,3-dihydroxy-5-nitrobenzamide > -0.014755407666667046 > 1 > -1 > 4 > -1 > 10.182914844166593 > 6.100674896248188 > 3.9356401703133073 > 232.01000000000002 > 115.5683 > 6 > 0 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 $$$$