0 B7R1.2 CC1=CC(C)=NN1 16674 [0,0,0,0,0,0|3,0,0]=3 1 B7R1.2 CC1=CC(C)=NN1 22069 [0,0,0,0,0,0|3,0,0]=3 2 B7R1.2 CC1=CC(C)=NN1 537 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.2 CC1=NN=C(S)S1 508 [0,0,0,0,0,0|3,1,0]=4 4 B7R1.2 CC1=NSC(N)=N1 22407 [0,0,0,0,0,0|4,0,0]=4 5 B7R1.2 C[N+]1=NSC(Cl)=C1 10315 [0,0,0,0,0,0|4,0,0]=4 6 B7R1.2 O=C1CNC(=O)N1 15424 [0,0,0,0,0,0|3,0,0]=3 7 B6R1.2 CC1=NNC=C1 16756 [1,0,0,0,0,0|2,0,0]=3 8 B6R1.2 O=C1C=CCC1 16113 [1,0,0,0,0,0|1,0,0]=2 9 B6R1.2 OC1=NNC=C1 20767 [1,0,0,0,0,0|2,0,1]=4 10 B6R1.2 S=C1C=CSS1 14968 [1,0,0,0,0,0|1,2,0]=4 11 B8R1.1 CC1=CC(CO)=NN1 19867 [0,1,0,0,0,0|2,0,1]=4 12 B8R1.1 O=C1CC[C@H](CBr)N1 22002 [0,1,0,0,0,0|2,0,1]=4 13 B8R1.1 O=C1CC[C@H](CBr)O1 21988 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.1 [NH3+]C[C@H]1CCC(=O)O1 21998 [0,1,0,0,0,0|2,0,1]=4 15 B8R1.50 CC1=CCC(C)C1=O 16114 [0,1,0,0,0,0|2,0,1]=4 16 B8R1.50 CC1=NNC(C)=C1C 16723 [0,1,0,0,0,0|3,0,0]=4 17 B8R1.50 CC1C(=O)CCC1=O 13753 [0,1,0,0,0,0|2,0,1]=4 18 B8R1.50 N1N=C(C)C(N)=C1C 20694 [0,1,0,0,0,0|3,0,0]=4 19 B8R1.51 CC1=NC(C)(C)CO1 1132 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.1 C=C\C=C(/C)CO 15823 [0,0,1,0,0,0|1,0,1]=3 21 B6R0.1 CO\C=C(/F)CO 100818 [0,0,1,0,0,0|2,0,0]=3 22 B6R0.2 C\C(N)=C\[N+](=O)[O-] 22212 [0,0,1,0,0,0|3,0,0]=4 23 B8R1.3 CC1=CCC(=O)CC1 102607 [0,0,0,0,0,1|1,0,0]=2 24 B8R1.4 CC1=CC(=O)CCC1 19984 [0,0,0,0,0,1|1,0,0]=2 25 B8R1.4 CC1=CSCC(=O)N1 13339 [0,0,0,0,0,1|1,1,0]=3 26 B8R1.4 O=C1C=C(O)CCC1 19981 [0,0,0,0,0,1|2,0,0]=3 27 B8R1.4 O=C1CSCC(=O)N1 22433 [0,0,0,0,0,1|2,1,0]=4 28 B5R0.1 C\C(Br)=C/CO 103149 [1,0,1,0,0,0|1,0,1]=4 29 B5R0.1 C\C(I)=C\CO 103135 [1,0,1,0,0,0|1,0,1]=4 30 B5R0.1 O=C(O)\C=C\I 103159 [1,0,1,0,0,0|1,0,0]=3 31 B5R0.2 COC=COC 20215 [1,0,1,0,0,0|2,0,0]=4 32 B5R0.3 C\C=C(/F)CBr 100835 [1,0,1,0,0,0|2,0,0]=4 33 B5R0.3 C\C=C(/F)CO 100834 [1,0,1,0,0,0|1,0,0]=3 34 B5R1.1 C1=CNN=C1 101248 [2,0,0,0,0,0|2,0,0]=4 35 B7R0.7 CCOC(=O)\C=C/Br 103145 [0,1,1,0,0,0|2,0,0]=4 36 B7R0.7 CCOC(=O)\C=C\I 103147 [0,1,1,0,0,0|2,0,0]=4 37 B7R0.10 CCC(=O)\C(C)=C/N 13495 [0,1,1,0,0,0|2,0,0]=4 38 B7R0.4 CC(=O)OC\C=C/Br 103141 [0,1,1,0,0,0|2,0,0]=4 39 B7R0.6 CC(C)=CCC(=O)O 16792 [0,1,1,0,0,0|1,0,1]=4 40 B7R1.1 C[Se]C1=CSC=C1 19191 [1,1,0,0,0,0|2,0,0]=4 41 B7R1.4 CC1=CCCC1=O 16116 [1,1,0,0,0,0|1,0,0]=3 42 B7R1.4 CC1CC=CC1=O 16115 [1,1,0,0,0,0|1,0,0]=3 43 B9R1.69 N1C(=O)CCN(C)C1=O 20518 [0,1,0,0,0,1|2,0,0]=4 44 B9R1.2 CNC1=CC(=O)CCC1 13308 [0,1,0,0,0,1|1,0,0]=3 45 B9R1.34 CC1=CC(=O)CC(=O)O1 15404 [0,1,0,0,0,1|0,0,0]=2 46 B9R1.34 CC1=CC(=O)NC(=S)N1 542 [0,1,0,0,0,1|1,0,1]=4 47 B9R1.34 CC1=CC(=S)C=C(C)O1 13645 [0,1,0,0,0,1|0,1,1]=4 48 B9R1.37 CC1=C(C)C(O)OC1=O 16417 [0,2,0,0,0,0|2,0,0]=4 49 B7R1.3 O=C1C=CCCC1 19980 [0,0,1,1,0,0|1,0,0]=3