444729 -OEChem-01152014043D 57 59 0 1 0 0 0 0 0999 V2000 5.6727 3.2936 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 4.3595 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 2.9652 -1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 1.9635 1.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -2.2419 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 1.7321 2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -3.2156 -0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6287 -1.9060 -1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 1.7482 0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 -4.1852 1.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -4.0875 -0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -5.9113 0.8396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 2.0771 0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2985 0.8700 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 2.1558 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -0.4561 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 1.7158 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6634 -0.9977 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 2.3021 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 2.0829 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 3.3737 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -1.1519 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 0.5169 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -2.2415 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.3026 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -2.9463 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 2.3755 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 2.1563 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -2.3940 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 2.3788 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -0.8663 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 -2.8542 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 1.7876 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -4.6866 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -2.0150 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.9630 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 0.9868 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3807 0.8663 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 2.6380 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -0.4675 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 2.3629 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 1.9750 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -0.7357 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 0.5730 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 0.5996 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 2.4850 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 2.1265 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -2.9242 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.2133 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -0.9589 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 -0.9849 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -4.6940 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 4.1155 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 2.0261 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -6.3695 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -6.3930 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 -3.9624 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 53 1 0 0 0 0 2 21 2 0 0 0 0 3 30 2 0 0 0 0 4 33 1 0 0 0 0 4 54 1 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 35 1 0 0 0 0 7 57 1 0 0 0 0 8 35 2 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 9 49 1 0 0 0 0 10 26 1 0 0 0 0 10 34 1 0 0 0 0 10 52 1 0 0 0 0 11 32 1 0 0 0 0 11 34 2 0 0 0 0 12 34 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 20 28 2 0 0 0 0 20 42 1 0 0 0 0 22 29 2 0 0 0 0 22 43 1 0 0 0 0 23 31 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 29 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 31 35 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > DB04264 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DAOQLLQRJAXMGY-PBHICJAKSA-N/SDF?record_type=3d > [H]N([H])C1=NC(=O)C2=C(C=CC(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)=C2)N1[H] > InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 > DAOQLLQRJAXMGY-PBHICJAKSA-N > C23H22N4O8 > 482.4428 > 482.1437637 > 11 > 57 > -2.998472752232621 > 45.97139363489981 > 0 > 6 > 0 > 0 > (2S)-2-({4-[(1R)-2-(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid > 0.35 > 0.773565700195207 > -4.08 > 1 > -3 > 3 > -3 > 3.7636669704682078 > 3.3663245848940204 > 2.9096716080219958 > 208.48 > 121.67739999999998 > 10 > 0 > 4.06e-02 g/l > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid > 0 $$$$