6006 -OEChem-10051719203D 57 59 0 1 0 0 0 0 0999 V2000 5.2605 2.3727 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 0.1935 3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 0.9490 -2.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7095 2.6625 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 2.3497 1.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0624 -2.9867 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3143 -2.3731 -1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.3413 1.2786 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -2.2312 -0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.6785 0.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 -0.5490 -1.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 1.6471 -0.7325 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 0.9145 -0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 0.8342 -2.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -1.6070 1.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6299 -2.7290 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -1.3821 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 0.0013 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -0.9252 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 1.4347 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.4359 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -0.3199 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3736 0.6926 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 0.3645 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 -0.6430 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 1.2603 -0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7857 0.0314 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 0.4024 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 0.7256 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -0.2818 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 0.7795 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 -0.9630 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 2.1224 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8468 -2.1631 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.9352 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -3.0558 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -3.6037 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 -2.3556 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.8238 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -2.8895 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -0.4395 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 -1.2716 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 1.3133 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 1.8956 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 0.6287 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -1.1760 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7656 0.3661 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.5031 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 1.2848 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.5468 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 0.6879 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0452 -1.3372 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 -0.4583 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6988 0.0744 -3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 1.7069 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0776 3.2337 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6192 -3.7567 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 31 2 0 0 0 0 4 33 1 0 0 0 0 4 56 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 57 1 0 0 0 0 7 34 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 21 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 17 1 0 0 0 0 10 22 1 0 0 0 0 10 41 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 23 2 0 0 0 0 13 26 1 0 0 0 0 13 31 1 0 0 0 0 13 51 1 0 0 0 0 14 23 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 17 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 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 26 44 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > DB00650 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VVIAGPKUTFNRDU-ABLWVSNPSA-N/SDF?record_type=3d > [H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2 > InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 > VVIAGPKUTFNRDU-ABLWVSNPSA-N > C20H23N7O7 > 473.446 > 473.165896109 > 11 > 57 > 46.326272870088374 > 0 > 7 > 0 > 0 > (2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid > -0.46 > -2.335086760296191 > -3.20 > 1 > 3 > -2 > 4.208498843729758 > 3.4738559631646653 > 2.809548222692691 > 215.55 > 126.66199999999996 > 9 > 0 > 2.97e-01 g/l > 5-formyltetrahydrofolic acid > 0 $$$$