5289465 -OEChem-11191909423D 55 57 0 1 0 0 0 0 0999 V2000 -5.5456 -2.5424 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 -0.2056 -2.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.6859 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -2.7854 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 2.4645 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3495 2.5341 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.0100 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1898 2.1729 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 0.4521 0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0123 0.7205 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -0.8420 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6696 -1.6498 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8178 -0.7262 0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 1.3454 0.0657 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8514 2.3082 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 1.3741 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -0.1819 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 0.8919 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 0.2399 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 -1.4330 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 -1.0848 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8703 0.1700 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -0.6752 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 0.9406 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -0.1888 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4305 -0.5440 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -0.8895 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 0.7262 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8438 0.7638 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -0.4126 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 -2.2535 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 2.0067 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 1.6359 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 3.3430 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 2.1008 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 2.3931 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.0979 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -0.8024 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 2.9402 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -0.0422 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -1.4173 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 -0.0593 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 0.9441 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -1.2331 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 1.6626 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -0.9200 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 -1.6335 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 1.2855 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 0.0204 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 1.0325 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1435 -3.2955 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1807 -1.6570 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4316 0.0764 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -3.4530 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2437 3.2597 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 51 1 0 0 0 0 2 30 2 0 0 0 0 3 31 1 0 0 0 0 3 54 1 0 0 0 0 4 31 2 0 0 0 0 5 32 1 0 0 0 0 5 55 1 0 0 0 0 6 32 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 38 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 19 1 0 0 0 0 9 40 1 0 0 0 0 10 18 1 0 0 0 0 10 26 2 0 0 0 0 11 21 1 0 0 0 0 11 30 1 0 0 0 0 11 46 1 0 0 0 0 12 20 2 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 21 41 1 0 0 0 0 22 29 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 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 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > DB02031 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MSTNYGQPCMXVAQ-RYUDHWBXSA-N/SDF?record_type=3d > NC1=NC2=C(N[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 > InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1 > MSTNYGQPCMXVAQ-RYUDHWBXSA-N > C19H23N7O6 > 445.4292 > 445.170981503 > 11 > 55 > 44.460829792361615 > 0 > 8 > 0 > 0 > (2S)-2-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid > -1.48 > -1.8748749859774951 > -3.19 > 1 > 3 > -2 > 4.202983687407362 > 3.4640357210172774 > 2.784630526777206 > 207.27 > 121.58659999999996 > 9 > 0 > 2.88e-01 g/l > tetrahydropteroylglutamic acid > 0 $$$$