69523887 -OEChem-05132419362D 61 63 0 1 0 0 0 0 0999 V2000 0.0000 0.6200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 10.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 12.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 10.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 12.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 9.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6602 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 9.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 7.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 7.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 6.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 11.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5206 10.8278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2116 11.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7116 10.2400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6238 12.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 7.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 11.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 10.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 11.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 9.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 12.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 13.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 13.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 10.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 9.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 12.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 15 3 1 1 0 0 0 3 44 1 0 0 0 0 16 4 1 1 0 0 0 4 45 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 20 2 0 0 0 0 7 29 2 0 0 0 0 8 34 1 0 0 0 0 8 61 1 0 0 0 0 9 34 2 0 0 0 0 18 10 1 6 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 20 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 6 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 34 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 M END > 69523887 > 1 > 750 > 9 > 6 > 6 > AAADceB7vAAAEAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAAABQAAAHgBQCAABrBzhmAYxyINABgCoAqTTfACCAAEkAAQJiAEIROiLMDqAnZGOYYBnxgMby9f8+PKOAgACAAACAAAEAAQAAAQAAAAAAAAAAA== > 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one > 2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one > 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one > 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one > 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid;4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one > 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one > InChI=1S/C15H12BrNO3.C8H12N4O5/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h1-7H,8,17H2,(H,18,19);2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1 > CZIQYDQICHQSQU-WKWWPMDXSA-N > 577.08083 > C23H24BrN5O8 > 578.4 > C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N > C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N > 221 > 577.08083 > 0 > 37 > 4 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 18 10 6 10 20 8 10 21 8 11 21 8 11 22 8 12 20 8 12 22 8 17 19 6 23 24 8 23 27 8 24 25 8 25 28 8 27 30 8 28 30 8 15 3 5 31 32 8 31 33 8 32 35 8 33 36 8 35 37 8 36 37 8 16 4 5 $$$$