0 B9R1.35 CC1=NC=C([N+](=O)[O-])N1 M15664 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.35 O=C(O)C1=CC=C(Br)N1 M29567 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 O=C1N[C@H](C(=O)O)CS1 M20115 [0,0,0,0,0,0|2,0,2]=4 3 B8R1.1 CC1=CC=C(C=O)O1 M18910 [1,0,0,0,0,0|2,0,0]=3 4 B8R1.7 O=C(O)C1=NC=NN1 M14652 [1,0,0,0,0,0|3,0,0]=4 5 B8R1.7 O=C(O)c1ccco1 M20299 [1,0,0,0,0,0|2,0,0]=3 6 B8R1.7 O=C(O)c1ccoc1 M20037 [1,0,0,0,0,0|0,1,0]=2 7 B8R1.7 O=C(O)c1cnsc1 M20297 [1,0,0,0,0,0|1,0,0]=2 8 B10R1.14 COC(=O)C1=CC(Br)=CN1 M29527 [0,1,0,0,0,0|3,0,0]=4 9 B10R1.14 COC(=O)C1=CC=C(Br)N1 M29538 [0,1,0,0,0,0|3,0,0]=4 10 B10R1.31 O=C(O)c1ccc(CO)o1 M20048 [0,1,0,0,0,0|2,0,0]=3 11 B10R1.58 O=C(O)C1=CC(Br)=C(Br)N1 M29536 [0,1,0,0,0,0|3,0,0]=4 12 B8R0.9 COC(=O)\C=C\C(=O)O M26304 [0,0,1,0,0,0|1,1,1]=4 13 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [0,0,1,0,0,0|1,1,1]=4 14 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,0,1,0,0,0|1,1,1]=4 15 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,0,1,0,0,0|1,1,1]=4 16 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [0,0,0,0,0,1|2,0,0]=3 17 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [0,0,0,0,0,1|3,0,0]=4 18 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [0,0,0,0,0,1|1,0,0]=2 19 B10R1.13 NC(=O)c1ccc(N)nc1 M20842 [0,0,0,0,0,1|3,0,0]=4 20 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [0,0,0,0,0,1|2,0,0]=3 21 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [0,0,0,0,0,1|2,0,0]=3 22 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [0,0,0,0,0,1|2,0,0]=3 23 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [0,0,0,0,0,1|2,0,0]=3 24 B10R1.13 O=C1C=CC(C(=O)O)=CO1 M21279 [0,0,0,0,0,1|1,1,0]=3 25 B10R1.54 Nc1nc(CC(=O)O)cs1 M21248 [0,0,0,0,0,1|2,0,0]=3 26 B10R1.113 CN1CCC=C(C(=O)O)C1 M20473 [0,0,0,0,0,1|2,0,1]=4 27 B10R1.113 C[n+]1cccc(C(=O)O)c1 M18902 [0,0,0,0,0,1|2,0,0]=3 28 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 M18756 [0,0,0,0,0,1|2,0,1]=4 29 B10R1.113 C[n+]1cccc(C(N)=O)c1 M19773 [0,0,0,0,0,1|3,0,0]=4 30 B10R1.113 Cc1cccc(C(=O)Cl)c1 M21101 [0,0,0,0,0,1|2,0,0]=3 31 B10R1.113 NC(=O)C1=CC(N)=CC=C1 M14208 [0,0,0,0,0,1|3,0,0]=4 32 B10R1.113 O=C(O)C1=CC(Br)=CC=C1 M29526 [0,0,0,0,0,1|2,0,0]=3 33 B10R1.113 O=C(O)C1=C[N+]([O-])=CC=C1 M13693 [0,0,0,0,0,1|3,0,0]=4 34 B10R1.113 O=C(O)c1cccc(O)c1 M19679 [0,0,0,0,0,1|2,0,0]=3 35 B7R0.4 C\C=C\C=C\C(=O)O M21338 [1,0,1,0,0,0|1,0,0]=3 36 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [1,0,1,0,0,0|1,0,1]=4 37 B7R0.5 CC\C=C(/C)C(=O)O M21395 [1,0,1,0,0,0|0,0,2]=4 38 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [1,0,1,0,0,0|1,1,0]=4 39 B7R0.6 O=C(O)\C=C/C(=O)O M19545 [1,0,1,0,0,0|1,1,0]=4 40 B7R0.6 O=C(O)\C=C\C(=O)O M17809 [1,0,1,0,0,0|1,1,0]=4 41 B7R0.6 O=C(O)\C=C\C(=O)O M18226 [1,0,1,0,0,0|1,1,0]=4 42 B7R1.1 O=Cc1ccco1 M20306 [2,0,0,0,0,0|2,0,0]=4 43 B9R1.21 O=Cc1ccc(CO)o1 M18981 [1,1,0,0,0,0|2,0,0]=4 44 B9R1.22 CC1=CC(C#N)=C(N)S1 M11604 [1,1,0,0,0,0|1,0,1]=4 45 B9R1.11 COC(=O)c1ccco1 M21355 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.3 COC1=CC=C(C(=O)O)C=C1 M17742 [0,1,0,0,0,1|1,0,0]=3 47 B11R1.3 COC1=NC=C(C(N)=O)C=C1 M24726 [0,1,0,0,0,1|2,0,0]=4 48 B11R1.3 NCC1=CC=C(C(=O)O)C=C1 M15072 [0,1,0,0,0,1|1,0,0]=3 49 B11R1.3 O=CC1=CC=C(C(=O)O)C=C1 M15344 [0,1,0,0,0,1|1,0,1]=4 50 B11R1.21 CC1=[N+]([O-])C=C(C(=O)O)N=C1 M14755 [0,1,0,0,0,1|1,0,0]=3 51 B11R1.21 Cc1cc(C(=O)O)ccc1O M20003 [0,1,0,0,0,1|2,0,0]=4 52 B11R1.21 Cc1ccc(C(=O)O)cc1C M27053 [0,1,0,0,0,1|1,0,0]=3 53 B11R1.21 Cn1cc(C(=O)O)ccc1=O M20579 [0,1,0,0,0,1|2,0,0]=4 54 B11R1.21 Nc1cc(C(=O)O)ccc1O M19570 [0,1,0,0,0,1|2,0,0]=4 55 B11R1.21 O=C(O)C1=CC(O)=C(O)C=C1 M16912 [0,1,0,0,0,1|2,0,0]=4 56 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 M20822 [0,1,0,0,0,1|2,0,0]=4 57 B11R1.22 COC(=O)c1ccc(O)cc1 M19307 [0,1,0,0,0,1|2,0,0]=4 58 B11R1.22 COC(=O)c1ccc(O)cn1 M28296 [0,1,0,0,0,1|2,0,0]=4 59 B11R1.166 CC(=O)c1ccc(C)cc1O M22656 [0,1,0,0,0,1|2,0,0]=4 60 B11R1.166 Cc1ccc(C(=O)O)c(O)c1 M27523 [0,1,0,0,0,1|1,0,0]=3 61 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 M13213 [0,1,0,0,0,1|2,0,0]=4 62 B11R1.166 NC1=CC=C(C(=O)O)C(O)=C1 M15490 [0,1,0,0,0,1|2,0,0]=4 63 B11R1.166 O=C(O)C1=C(O)C=C(Cl)C=C1 M14758 [0,1,0,0,0,1|2,0,0]=4 64 B11R1.166 O=C(O)c1ccc(O)cc1O M20617 [0,1,0,0,0,1|2,0,0]=4 65 B11R1.166 O=C(O)c1cnc(O)nc1O M19579 [0,1,0,0,0,1|2,0,0]=4 66 B11R1.23 COC(=O)C1=CC(C)=CN=C1 M13906 [0,1,0,0,0,1|1,0,0]=3 67 B11R1.74 NC1=CC(O)=CC(C(=O)O)=C1 M29542 [0,1,0,0,0,1|2,0,0]=4 68 B11R1.74 O=C(O)C1=CC(O)=CC(O)=C1 M16907 [0,1,0,0,0,1|2,0,0]=4 69 B11R1.74 O=C(O)c1cc(O)cc(Cl)c1 M20816 [0,1,0,0,0,1|2,0,0]=4 70 B11R1.74 O=C1C=C(C(=O)O)NC(=O)N1 M15504 [0,1,0,0,0,1|2,0,0]=4 71 B11R1.159 CC1=C(O)C(C(=O)O)=CC=C1 M16090 [0,1,0,0,0,1|1,0,0]=3 72 B11R1.159 Nc1c(O)cccc1C(=O)O M19626 [0,1,0,0,0,1|2,0,0]=4 73 B11R1.159 O=C(O)c1cccc(O)c1O M19589 [0,1,0,0,0,1|2,0,0]=4 74 B11R1.167 NC1=C(C(=O)O)C=C(Cl)C=C1 M15403 [0,1,0,0,0,1|2,0,0]=4 75 B11R1.167 NC1=CC=C(O)C(C(=O)O)=C1 M16448 [0,1,0,0,0,1|2,0,0]=4 76 B11R1.167 O=C(O)c1cc(O)ccc1O M18643 [0,1,0,0,0,1|2,0,0]=4 77 B11R1.266 COc1cccc(C(=O)O)c1 M20595 [0,1,0,0,0,1|1,0,0]=3 78 B11R1.266 COc1cccc(C(N)=O)c1 M20861 [0,1,0,0,0,1|2,0,0]=4 79 B11R1.673 CC1=NN(C)C(C)=C1C(=O)O M29540 [0,2,0,0,0,0|2,0,0]=4 80 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [0,0,1,1,0,0|1,0,1]=4 81 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [0,0,1,1,0,0|1,0,1]=4 82 B9R1.2 O=Cc1cccc(O)c1 M19537 [1,0,0,0,0,1|2,0,0]=4 83 B11R1.20 O=C(O)Cc1ccc(O)cc1 M18084 [0,0,0,0,0,2|2,0,0]=4 84 B11R1.157 CC(=O)OC1=CC=CC(C)=C1 M19519 [0,0,0,0,0,2|2,0,0]=4 85 B11R1.157 O=C(O)Cc1cccc(O)c1 M19649 [0,0,0,0,0,2|2,0,0]=4