9825434 -OEChem-01241811013D 58 60 0 1 0 0 0 0 0999 V2000 6.5829 0.1574 2.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 2.5941 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 -0.8470 2.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 -1.2324 2.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 -3.4862 -2.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8744 -1.6714 -2.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 1.2360 0.1186 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5540 -0.5261 -1.9603 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 1.9901 -0.9448 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -2.2144 -0.8052 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 -1.8460 1.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 0.4235 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 -3.9032 0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 1.5774 -0.8608 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2054 0.8593 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 1.2255 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -0.0674 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 -0.9431 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 2.2797 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -0.5595 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 1.9018 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 -2.6181 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 1.0323 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 2.6834 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 0.1702 1.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5157 1.7260 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 -0.3921 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 0.9445 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 2.5955 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 1.6346 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 -1.7522 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7894 -0.7150 2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9308 -2.2571 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 2.6553 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 0.9224 -2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 1.3409 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 1.4713 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 0.1498 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 -1.2000 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 2.0390 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 2.4073 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 3.2533 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 2.6284 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 -2.8333 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.4120 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 3.3645 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 1.1298 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6309 -0.4777 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 0.3339 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 0.2786 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 3.2097 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -0.3589 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 -4.3126 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -4.4826 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -1.6816 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 -2.5015 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0482 -1.4071 3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -3.8251 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 30 2 0 0 0 0 3 32 1 0 0 0 0 3 57 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 58 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 25 1 0 0 0 0 12 30 1 0 0 0 0 12 52 1 0 0 0 0 13 22 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 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 18 2 0 0 0 0 17 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB04789 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZNOVTXRBGFNYRX-ABLWVSNPSA-N/SDF?record_type=3d > CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2 > InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1 > ZNOVTXRBGFNYRX-ABLWVSNPSA-N > C20H25N7O6 > 459.463 > 459.186631553 > 12 > 58 > 46.191147111994255 > 0 > 7 > 0 > 0 > (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid > -0.58 > -2.9765932558972175 > -3.14 > 1 > 3 > -2 > 3.9330027685146676 > 3.2305548841491425 > 5.323662116139351 > 198.48000000000002 > 126.68129999999996 > 9 > 0 > 3.32e-01 g/l > (2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid > 0 $$$$