0 B11R1.3 C#CC1=CC=C(C(=O)O)C=C1 SPC-t403 [0,0,0,0,0,0|2,0,1]=3 1 B11R1.3 C#CC1=NC=C(C(=O)O)C=C1 SPC-v365 [0,0,0,0,0,0|3,0,1]=4 2 B11R1.3 COC1=CN=C(C(=O)O)C=C1 SPC-k940 [0,0,0,0,0,0|2,0,0]=2 3 B11R1.3 COC1=NC=C(B(O)O)C=C1 SPC-j894 [0,0,0,0,0,0|3,0,1]=4 4 B11R1.3 COC1=NC=C(C(=O)O)C=C1 SPC-t080 [0,0,0,0,0,0|2,0,0]=2 5 B11R1.3 NNC1=NC=C(C(=O)O)C=C1 SPC-j432 [0,0,0,0,0,0|4,0,0]=4 6 B11R1.3 O=C(O)C1=CN=C(CO)C=C1 SPC-t672 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.3 C#CC1=CN=C(OC)C=C1 SPC-k103 [1,0,0,0,0,0|1,0,2]=4 8 B10R1.3 COC1=CN=C(C#N)C=C1 SPC-k938 [1,0,0,0,0,0|2,0,1]=4 9 B10R1.3 COC1=CN=C(C=O)N=C1 SPC-u633 [1,0,0,0,0,0|2,0,0]=3 10 B10R1.3 COC1=CN=C(CCl)C=C1 SPC-m285 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.3 COC1=CN=C(CO)C=C1 SPC-n798 [1,0,0,0,0,0|1,0,2]=4 12 B10R1.3 COC1=NC=C(C=O)C=C1 SPC-n262 [1,0,0,0,0,0|1,0,0]=2 13 B10R1.3 COC1=NC=C(CN)C=C1 SPC-j639 [1,0,0,0,0,0|2,0,1]=4 14 B10R1.3 COC1=NC=C(CO)C=C1 SPC-j652 [1,0,0,0,0,0|1,0,2]=4 15 B10R1.3 CSC1=NC=C(C=O)C=N1 SPC-p097 [1,0,0,0,0,0|2,1,0]=4 16 B10R1.3 O=CC1=CC=C(CCl)C=C1 SPC-u418 [1,0,0,0,0,0|2,0,0]=3 17 B10R1.13 CC(=O)C1=CN=C(Cl)N=C1 SPC-v154 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.13 CC(=O)C1=NC=C(Br)C=N1 SPC-h078 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.13 CC(=O)C1=NN=C(Cl)C=C1 SPC-m248 [1,0,0,0,0,0|3,0,0]=4 20 B10R1.13 CC1=CN=C(C(=O)O)C=N1 SPC-h803 [1,0,0,0,0,0|3,0,0]=4 21 B10R1.13 CC1=CN=C(C(=O)O)N=C1 SPC-h567 [1,0,0,0,0,0|3,0,0]=4 22 B10R1.13 CC1=NC=C(C(=O)O)C=N1 SPC-t870 [1,0,0,0,0,0|3,0,0]=4 23 B10R1.13 CC1=NC=C([N+](=O)[O-])C=C1 SPC-g634 [1,0,0,0,0,0|3,0,0]=4 24 B10R1.13 NC(=O)C1=NC=C(O)C=C1 SPC-u527 [1,0,0,0,0,0|2,0,0]=3 25 B10R1.13 NC1=CN=C(C(=O)O)C=C1 SPC-g569 [1,0,0,0,0,0|3,0,0]=4 26 B10R1.13 NC1=NC=C(C(=O)O)C=C1 SPC-j431 [1,0,0,0,0,0|3,0,0]=4 27 B10R1.13 O=C(O)C1=CN=C(Cl)C=C1 SPC-g051 [1,0,0,0,0,0|3,0,0]=4 28 B10R1.13 O=C(O)C1=CN=C(F)C=C1 SPC-p809 [1,0,0,0,0,0|3,0,0]=4 29 B10R1.13 O=C(O)C1=NC=C(Br)C=C1 SPC-g079 [1,0,0,0,0,0|3,0,0]=4 30 B10R1.13 O=C(O)C1=NC=C(Cl)C=C1 SPC-t053 [1,0,0,0,0,0|3,0,0]=4 31 B10R1.13 O=C(O)C1=NC=C(O)C=C1 SPC-g279 [1,0,0,0,0,0|2,0,0]=3 32 B10R1.13 O=C(O)C1=NN=C(O)C=C1 SPC-g471 [1,0,0,0,0,0|3,0,0]=4 33 B10R1.13 O=C1C=CC(C(=O)O)=CO1 SPC-k150 [1,0,0,0,0,0|2,0,1]=4 34 B10R1.13 OB(O)C1=CC=C(O)C=C1 SPC-s693 [1,0,0,0,0,0|2,0,1]=4 35 B12R1.5 COC(=O)C1=CN=C(C#N)C=C1 SPC-k435 [0,1,0,0,0,0|3,0,0]=4 36 B12R1.5 COC(=O)C1=CN=C(CN)C=C1 SPC-r195 [0,1,0,0,0,0|3,0,0]=4 37 B12R1.5 COC(=O)C1=CN=C(CO)C=C1 SPC-t843 [0,1,0,0,0,0|3,0,0]=4 38 B12R1.5 COC(=O)C1=CN=C(OC)C=C1 SPC-j651 [0,1,0,0,0,0|1,0,0]=2 39 B12R1.5 COC(=O)C1=NC=C(OC)C=C1 SPC-k939 [0,1,0,0,0,0|1,0,0]=2 40 B12R1.5 COC(=O)C1=NC=C(OC)C=N1 SPC-v364 [0,1,0,0,0,0|2,0,0]=3 41 B12R1.48 COC1=C(Br)C=C(C(=O)O)C=N1 SPC-u160 [0,1,0,0,0,0|2,0,0]=3 42 B12R1.48 COC1=C(Cl)C=C(C(=O)O)N=C1 SPC-r180 [0,1,0,0,0,0|2,0,0]=3 43 B12R1.452 COC1=CC(Cl)=C([N+](=O)[O-])C=N1 SPC-r183 [0,1,0,0,0,0|3,0,0]=4 44 B12R1.452 COC1=CC(N)=C(C(=O)O)C=N1 SPC-v064 [0,1,0,0,0,0|2,0,0]=3 45 B12R1.452 CSC1=NC(N)=C(C(C)=O)C=N1 SPC-m713 [0,1,0,0,0,0|2,1,0]=4 46 B12R1.452 N#CC1=CC(Cl)=C(C(=O)O)C=C1 SPC-r012 [0,1,0,0,0,0|3,0,0]=4 47 B9R1.1 CC1=CN=C(C=O)C=N1 SPC-m053 [2,0,0,0,0,0|2,0,0]=4 48 B9R1.1 CC1=CN=C(C=O)N=C1 SPC-k973 [2,0,0,0,0,0|2,0,0]=4 49 B9R1.1 CC1=NC=C(C=O)C=C1 SPC-g684 [2,0,0,0,0,0|1,0,0]=3 50 B9R1.1 COC1=CN=C(F)C=C1 SPC-v061 [2,0,0,0,0,0|2,0,0]=4 51 B9R1.1 COC1=CN=C(N)C=C1 SPC-g838 [2,0,0,0,0,0|2,0,0]=4 52 B9R1.1 COC1=NC=C(Br)C=C1 SPC-j898 [2,0,0,0,0,0|2,0,0]=4 53 B9R1.1 COC1=NC=C(N)C=C1 SPC-g246 [2,0,0,0,0,0|2,0,0]=4 54 B9R1.1 NC1=NC=C(C=O)C=C1 SPC-h376 [2,0,0,0,0,0|2,0,0]=4 55 B9R1.1 O=CC1=CN=C(Br)C=C1 SPC-j262 [2,0,0,0,0,0|2,0,0]=4 56 B9R1.1 O=CC1=NC=C(O)C=C1 SPC-u413 [2,0,0,0,0,0|1,0,0]=3 57 B9R1.6 CC(=O)C1=CN=CN=C1 SPC-j094 [2,0,0,0,0,0|2,0,0]=4 58 B9R1.6 CC(=O)C1=CN=NC=C1 SPC-r163 [2,0,0,0,0,0|2,0,0]=4 59 B9R1.6 CC(=O)C1=NC=CC=N1 SPC-k981 [2,0,0,0,0,0|2,0,0]=4 60 B9R1.6 CC(=O)C1=NN=CC=C1 SPC-j101 [2,0,0,0,0,0|2,0,0]=4 61 B9R1.6 C[C@H](O)C1=CC=CC=C1 SPC-s644 [2,0,0,0,0,0|0,0,2]=4 62 B11R1.83 COC1=CC=C(CNN)C=C1 SPC-j055 [1,1,0,0,0,0|1,0,1]=4 63 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 SPC-h020 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 SPC-m758 [1,1,0,0,0,0|2,0,0]=4 65 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 SPC-t952 [1,1,0,0,0,0|2,0,0]=4 66 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 SPC-u837 [1,1,0,0,0,0|2,0,0]=4 67 B11R1.21 CC1=NC=C(C(=O)O)C=C1N SPC-m181 [1,1,0,0,0,0|2,0,0]=4 68 B11R1.21 CN1C=CC(C(=O)O)=CC1=O SPC-g869 [1,1,0,0,0,0|2,0,0]=4 69 B11R1.21 CN1C=CC(C(N)=O)=CC1=O SPC-t892 [1,1,0,0,0,0|2,0,0]=4 70 B11R1.22 COC(=O)C1=CNC(=O)C=C1 SPC-g661 [1,1,0,0,0,0|1,0,1]=4 71 B11R1.22 COC(=O)C1=NC=C(Br)C=C1 SPC-g129 [1,1,0,0,0,0|2,0,0]=4 72 B11R1.22 COC(=O)C1=NC=C(C)C=N1 SPC-j807 [1,1,0,0,0,0|2,0,0]=4 73 B11R1.22 COC(=O)C1=NC=C(F)C=C1 SPC-n445 [1,1,0,0,0,0|2,0,0]=4 74 B11R1.22 COC(=O)C1=NC=C(N)C=C1 SPC-g909 [1,1,0,0,0,0|2,0,0]=4 75 B11R1.22 COC(=O)C1=NC=C(O)C=C1 SPC-j676 [1,1,0,0,0,0|1,0,0]=3 76 B11R1.22 COC(=O)C1=NC=C(O)C=N1 SPC-v239 [1,1,0,0,0,0|2,0,0]=4 77 B11R1.22 COC(=O)C1=NN=C(O)C=C1 SPC-g485 [1,1,0,0,0,0|2,0,0]=4 78 B11R1.166 CC(=O)C1=C(F)C=C(Br)C=C1 SPC-r400 [1,1,0,0,0,0|1,0,0]=3 79 B11R1.166 CC1=C(C(=O)O)C=CC(Br)=C1 SPC-k301 [1,1,0,0,0,0|2,0,0]=4 80 B11R1.166 CC1=CC(F)=C(C(=O)O)N=C1 SPC-p379 [1,1,0,0,0,0|2,0,0]=4 81 B11R1.166 CC1=CC=C(C(=O)O)C(Cl)=N1 SPC-g171 [1,1,0,0,0,0|2,0,0]=4 82 B11R1.166 CC1=NC(N)=C(C(=O)O)C=C1 SPC-j816 [1,1,0,0,0,0|2,0,0]=4 83 B11R1.166 O=C(O)C1=C(Cl)C=C(F)C=C1 SPC-k263 [1,1,0,0,0,0|2,0,0]=4 84 B13R1.35 COC1=C(O)C=C(CC(=O)O)C=C1 SPC-s799 [0,1,0,0,0,1|1,0,0]=3 85 B13R1.36 COC1=CC=C([C@@H](N)C(=O)O)C=C1 SPC-k234 [0,1,0,0,0,1|1,0,0]=3 86 B13R1.95 COC(=O)C1=C(Br)C=C(C#N)C=C1 SPC-u481 [0,2,0,0,0,0|2,0,0]=4 87 B13R1.95 COC(=O)C1=CC=C(OC)N=C1Cl SPC-u378 [0,2,0,0,0,0|1,0,0]=3 88 B13R1.3088 COC(=O)C1=CC(Cl)=C(OC)C=N1 SPC-r181 [0,2,0,0,0,0|1,0,0]=3 89 B13R1.3088 COC(=O)C1=CC(O)=C(OC)C=C1 SPC-k708 [0,2,0,0,0,0|0,0,0]=2 90 B13R1.652 COC1=C(Br)C=C(C(C)C)C(F)=C1 SPC-g819 [0,2,0,0,0,0|1,0,1]=4 91 B13R1.652 COC1=C(Br)C=C([N+](=O)[O-])C(C)=C1 SPC-j706 [0,2,0,0,0,0|2,0,0]=4 92 B13R1.652 COC1=CC(F)=C([N+](=O)[O-])C=C1N SPC-t011 [0,2,0,0,0,0|2,0,0]=4 93 B13R1.3091 CCC1=C(CO)C=CC(C(C)=O)=C1 SPC-u369 [0,2,0,0,0,0|2,0,0]=4 94 B13R2.2121 COC1=CC2=C(C=C1)N=C(Cl)S2 SPC-t769 [0,0,0,1,0,1|1,1,0]=4 95 B13R2.2121 COC1=CC2=C(C=C1)N=C(N)S2 SPC-h710 [0,0,0,1,0,1|1,1,0]=4 96 B13R2.2121 COC1=CC2=C(C=C1)SC(N)=N2 SPC-k661 [0,0,0,1,0,1|2,0,0]=4 97 B13R2.2121 O=C1CC2=C(C=CC(CO)=C2)N1 SPC-p606 [0,0,0,1,0,1|2,0,0]=4 98 B13R2.430 CC(=O)C1=CC2=C(C=C1)NN=C2 SPC-h477 [0,1,0,1,0,0|1,0,1]=4 99 B9R1.35 CC(=O)C1=CSC(Cl)=C1 SPC-h825 [1,0,0,0,1,0|2,0,0]=4 100 B9R1.35 CC1=CSC(C(=O)O)=C1 SPC-n156 [1,0,0,0,1,0|2,0,0]=4 101 B11R1.266 COC1=CC(C(=O)O)=CN=N1 SPC-p817 [0,0,0,0,1,1|2,0,0]=4