91443 -OEChem-10051719083D 55 57 0 1 0 0 0 0 0999 V2000 -5.0661 -1.1129 2.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 1.9583 1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 0.6119 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 0.6987 -2.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -4.4031 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -3.2971 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 1.0429 0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 0.7346 -1.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 1.9781 0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 -1.5729 -1.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 -2.4909 0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.7897 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -3.7635 -1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 2.1186 -0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1708 2.0986 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.9677 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -0.1524 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -0.3371 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 1.8550 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -1.2845 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 -2.6025 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.5596 -0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0486 -0.7319 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 1.7121 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 1.8757 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 1.6102 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 1.5897 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.7534 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -2.0319 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 1.4830 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 0.6187 -1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -3.2758 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 3.0767 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 2.5414 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 2.6971 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 2.7969 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 1.0288 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 1.0949 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 0.5788 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 2.1004 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 -1.6879 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 1.4083 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 -0.8012 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -0.6664 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.6988 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 1.9856 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 0.3495 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.5121 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.7673 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -1.9996 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -2.1391 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 -3.8272 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7491 -4.5942 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 0.6665 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -5.2129 0.4114 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 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 21 1 0 0 0 0 10 41 1 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 22 1 0 0 0 0 12 30 1 0 0 0 0 12 47 1 0 0 0 0 13 21 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 24 2 0 0 0 0 19 25 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 22 42 1 0 0 0 0 23 29 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > DB00116 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MSTNYGQPCMXVAQ-KIYNQFGBSA-N/SDF?record_type=3d > NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)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-KIYNQFGBSA-N > C19H23N7O6 > 445.4292 > 445.170981503 > 12 > 55 > -1.977624562580246 > 42.95312890118265 > 0 > 8 > 0 > 0 > (2S)-2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid > -0.96 > -3.3517411835531856 > -3.22 > 1 > -2 > 3 > -2 > 3.920238649540625 > 3.2120565582743534 > 5.326502826262273 > 207.27000000000004 > 121.3866 > 9 > 0 > 2.69e-01 g/l > tetrahydrofolic acid > 0 $$$$