439175 -OEChem-03261915323D 56 59 0 1 0 0 0 0 0999 V2000 -4.7716 -1.7449 1.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.0461 2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 1.7824 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 2.4078 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 -3.0667 -2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 -3.4235 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 0.4400 -0.0443 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7738 0.9082 0.1313 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.9706 1.3289 -1.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5093 -0.2965 -0.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8969 -1.8438 0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0606 -1.8193 -0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 0.6833 0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 1.7268 -0.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2933 1.7925 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.0211 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 1.7911 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.1559 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 0.2950 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 0.7844 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -1.3098 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 1.5355 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.0907 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7793 -1.3426 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.4115 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -0.2148 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.5362 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 0.4072 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 0.5776 0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5590 -0.8263 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -1.3095 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 1.6728 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -2.7041 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 2.5261 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 1.4219 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 2.8269 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -1.0204 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 0.1381 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 1.1472 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 2.8128 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 1.6142 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2115 0.0658 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 2.2288 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -0.6904 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 2.0368 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -0.9048 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3782 -2.5928 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7284 -1.4131 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 0.8086 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 0.8959 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -0.8625 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -1.5458 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -1.3143 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 -0.6297 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 2.5024 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 -3.9632 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 28 2 0 0 0 0 3 32 1 0 0 0 0 3 55 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 56 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 10 42 1 0 0 0 0 11 21 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > DBMET02316 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYNUQALWYRSVHF-PZORYLMUSA-N/SDF?record_type=3d > [H]C(CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N1CN2C3=C(NC[C@]2([H])C1)NC(=N)N=C3O)C(O)=O > InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1 > QYNUQALWYRSVHF-PZORYLMUSA-N > C20H23N7O6 > 457.4399 > 457.170981503 > 12 > 56 > 46.121777568754574 > 0 > 7 > 0 > 0 > 2-({4-[(6aR)-1-hydroxy-3-imino-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid > -0.72 > -3.6267995505373216 > -3.00 > 1 > 4 > -1 > 2.94177467412154 > -0.8489243064698853 > 20.70658179137058 > 190.67999999999998 > 134.77110000000002 > 7 > 0 > 4.53e-01 g/l > 2-({4-[(6aR)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid > 0 $$$$