167842 -OEChem-10051720263D 23 23 0 1 0 0 0 0 0999 V2000 3.5732 -2.0488 0.5892 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 0.4995 1.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 1.8891 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 1.0629 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 1.0413 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -0.3310 -0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -1.5424 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 1.4470 -0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.8861 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 -1.0386 0.0826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2538 1.0551 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 -1.2143 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 0.2788 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 -0.8321 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 0.6196 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.2079 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -1.8468 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -1.7477 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -2.2660 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -1.7377 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 -2.4329 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 2.4465 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.3493 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB04000 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEKIJKSVXKWGRJ-BYPYZUCNSA-N/SDF?record_type=3d > N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O > InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 > AEKIJKSVXKWGRJ-BYPYZUCNSA-N > C7H8BrN3O4 > 278.06 > 276.969818406 > 5 > 23 > -0.09253601279653967 > 20.99704343549432 > 1 > 3 > 0 > 0 > (2S)-2-amino-3-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid > -0.80 > -3.1758168897300414 > -1.91 > 0 > 0 > 1 > 0 > 8.793736536155912 > 1.005618841225605 > 8.183006050728261 > 112.73000000000002 > 52.255 > 3 > 1 > 3.41e+00 g/l > tetrahydrofolic acid > 0 $$$$