445117 -OEChem-10051722513D 56 59 0 1 0 0 0 0 0999 V2000 -4.7935 -1.7468 1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 0.0419 2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0238 1.7847 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 2.4101 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -3.0617 -2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 -3.4207 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 0.4403 -0.0452 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7983 0.9088 0.1281 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.9976 1.3310 -1.7651 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5348 -0.2959 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 -1.8451 0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0849 -1.8199 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 0.6824 0.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 1.7281 -0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3194 1.7944 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 0.0209 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 1.7937 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -0.1558 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 0.2959 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.7849 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -1.3109 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 1.5329 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -0.0955 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 -1.3432 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 1.4088 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -0.2195 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.5327 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 0.4043 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.5777 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5830 -0.8255 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -1.3069 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 1.6745 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -2.7007 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 2.5266 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 1.4245 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 2.8272 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -1.0199 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 0.1357 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 1.1509 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 2.8159 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 1.6171 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2379 0.0671 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 2.2292 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -0.6984 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 2.0352 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -0.9104 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7535 -1.4132 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4016 -2.5943 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 0.8075 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 0.8961 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -0.8612 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.5463 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -1.3122 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 -0.6257 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 2.5058 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 -3.9577 -2.8630 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 > DB12676 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYNUQALWYRSVHF-OLZOCXBDSA-N/SDF?record_type=3d > [H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)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-OLZOCXBDSA-N > C20H23N7O6 > 457.4399 > 457.170981503 > 11 > 56 > -2.1332165019616682 > 46.2935629918566 > 0 > 6 > 0 > 0 > (2S)-2-({4-[(6aR)-3-amino-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid > -0.94 > -0.41796263533333344 > -2.75 > 1 > -2 > 4 > -2 > 4.103205544900046 > 3.242509443051415 > 0.6887026346662894 > 189.69 > 123.9566 > 7 > 0 > 8.23e-01 g/l > tetrahydrofolic acid > 0 $$$$