0 B7R0.6 CC(=O)CCC(C)=O AC130061 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.4 CN(C)/C=C/C=O AC021056 [1,0,0,0,0,0|3,0,0]=4 2 B6R0.4 OC(=O)CCC=C AC511045 [1,0,0,0,0,0|1,0,2]=4 3 B8R0.9 NCC(=O)CCC(O)=O AC050222 [0,1,0,0,0,0|1,0,2]=4 4 B8R0.9 NCC(=O)CCC(O)=O AC510831 [0,1,0,0,0,0|1,0,2]=4 5 B8R0.9 NCC(=O)CCC(O)=O HY-N0305 [0,1,0,0,0,0|1,0,2]=4 6 B8R0.23 C[C@@H](CC(=O)O)C(=O)O LN01743142 [0,1,0,0,0,0|0,0,2]=3 7 B8R0.23 C[C@H](NC(C)=O)C(O)=O AC190198 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.23 C[C@H](OC(C)=O)C(O)=O AC020546 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.23 O[C@H](CC(O)=O)C(O)=O AC180071 [0,1,0,0,0,0|0,0,2]=3 10 B8R1.3 C1=CC(=NC=C1I)O LN00124595 [0,0,0,1,0,0|3,0,0]=4 11 B8R1.3 C1=CC(=NC=C1N)O LN00008570 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.3 C1=CC(=NC=C1O)Br LN00007949 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.3 CC1=CC=C(O)C=C1 HY-B0969 [0,0,0,1,0,0|3,0,0]=4 14 B8R1.3 CC1=CC=C(O)C=N1 AC511040 [0,0,0,1,0,0|3,0,0]=4 15 B8R1.3 CC1=CNC(=O)C=C1 LN00005245 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.3 CC1=NNC(=O)C=C1 AC180424 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.3 O=C1C=CC(=O)N=N1 AC050547 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.3 OC1=CC=C(Br)N=C1 AC181802 [0,0,0,1,0,0|3,0,0]=4 19 B8R1.3 OC1=CC=C(Cl)N=C1 AC130205 [0,0,0,1,0,0|3,0,0]=4 20 B8R1.3 OC1=CC=C(F)C=C1 AC500325 [0,0,0,1,0,0|3,0,0]=4 21 B8R1.3 OC1=CC=C(O)C=C1 HY-B0951 [0,0,0,1,0,0|2,0,0]=3 22 B8R1.3 OC1=CNC(=O)C=C1 AC511255 [0,0,0,1,0,0|2,0,0]=3 23 B8R1.3 OC1=NC=C(Br)C=C1 AC180928 [0,0,0,1,0,0|3,0,0]=4 24 B8R1.23 OC(=O)C1CC(=O)C1 AC130079 [0,0,0,1,0,0|1,0,2]=4 25 B8R0.28 CC(=O)CCCC(O)=O AC180079 [0,0,0,0,0,1|1,0,2]=4 26 B8R0.28 CN(C)C/C=C/C(O)=O AC181694 [0,0,0,0,0,1|3,0,0]=4 27 B8R0.28 CN(C)C/C=C/C(O)=O AC511826 [0,0,0,0,0,1|3,0,0]=4 28 B5R0.2 O=CNNC=O AC130272 [2,0,0,0,0,0|2,0,0]=4 29 B9R0.7 N[C@H](CCC(O)=O)C(O)=O AC510929 [0,1,0,0,0,1|0,0,2]=4 30 B9R0.7 N[C@H](CCC(O)=O)C(O)=O HY-100805 [0,1,0,0,0,1|0,0,2]=4 31 B9R0.53 CN(CC(O)=O)CC(O)=O AC511698 [0,1,0,0,0,1|0,0,2]=4 32 B9R0.53 OC(=O)CS(=O)CC(O)=O AC010141 [0,1,0,0,0,1|0,0,2]=4 33 B9R0.23 COC(=O)C(=C)NC(C)=O AC180299 [0,2,0,0,0,0|2,0,0]=4 34 B9R0.24 COC(=O)/C=C/C(=O)OC HY-17363 [0,2,0,0,0,0|0,0,0]=2 35 B9R0.24 COC(=O)C#CC(=O)OC AC050644 [0,2,0,0,0,0|0,0,2]=4 36 B9R0.39 CN[C@H](CC(O)=O)C(O)=O HY-17551 [0,2,0,0,0,0|0,0,2]=4 37 B9R0.79 O[C@H]([C@@H](O)C(O)=O)C(O)=O HY-D0850 [0,2,0,0,0,0|0,0,2]=4 38 B7R1.2 BrC1=CC=C(Br)O1 AC060039 [1,0,0,1,0,0|2,0,0]=4 39 B7R1.2 O=C1NC(=O)C=C1 AC500013 [1,0,0,1,0,0|1,0,0]=3 40 B7R1.3 O=C1NN=CC=C1 AC180688 [1,0,0,1,0,0|2,0,0]=4 41 B7R1.3 OC1=NC=CC=C1 AC500203 [1,0,0,1,0,0|2,0,0]=4 42 B9R1.35 C1=C(C(=O)O)SC(=C1)Br LN00009121 [0,0,0,1,0,1|1,1,0]=4 43 B9R1.35 CC1=CC=C(O1)C(O)=O AC180680 [0,0,0,1,0,1|1,0,0]=3 44 B9R1.35 CC1=CC=C(S1)C(O)=O AC511071 [0,0,0,1,0,1|1,1,0]=4 45 B9R1.35 CC1=NC=C(C(=O)O)O1 LN00214770 [0,0,0,1,0,1|1,0,0]=3 46 B9R1.35 CC1=NC=C(S1)C(O)=O AC181314 [0,0,0,1,0,1|1,1,0]=4 47 B9R1.35 NC1=NC=C(S1)C(O)=O AC181939 [0,0,0,1,0,1|1,1,0]=4 48 B9R1.35 OC(=O)C1=CC(Br)=CS1 AC181641 [0,0,0,1,0,1|2,0,0]=4 49 B9R1.35 OC(=O)C1=CC=C(Br)O1 AC130080 [0,0,0,1,0,1|1,0,0]=3 50 B9R1.35 OC(=O)C1=CC=C(Br)S1 AC020591 [0,0,0,1,0,1|1,1,0]=4 51 B9R1.35 OC(=O)C1=CC=C(Cl)O1 AC511241 [0,0,0,1,0,1|1,0,0]=3 52 B9R1.35 OC(=O)C1=CC=C(Cl)S1 AC021211 [0,0,0,1,0,1|1,1,0]=4 53 B9R1.35 OC(=O)C1=CN=C(Br)S1 AC511727 [0,0,0,1,0,1|1,1,0]=4 54 B9R1.35 OC(=O)C1=CSC(Br)=C1 AC051032 [0,0,0,1,0,1|2,0,0]=4 55 B9R1.35 OC(=O)C1=CSC(Br)=N1 AC181839 [0,0,0,1,0,1|2,0,0]=4 56 B9R1.1 COC1=CC=C(O)C=C1 AC130677 [0,1,0,1,0,0|2,0,0]=4 57 B9R1.1 COC1=NC=C(O)C=C1 AC511210 [0,1,0,1,0,0|2,0,0]=4 58 B9R1.1 OC1=CC=C(C=O)C=C1 AC130039 [0,1,0,1,0,0|2,0,0]=4 59 B9R1.1 OC1=CC=C(C=O)C=N1 AC511193 [0,1,0,1,0,0|2,0,0]=4 60 B9R1.1 OC1=CN=C(C=O)C=C1 AC511243 [0,1,0,1,0,0|2,0,0]=4 61 B9R1.1 OCC1=NC=C(O)C=C1 AC512020 [0,1,0,1,0,0|2,0,0]=4 62 B9R1.69 CC1=CC=C(O)C=C1O AC511938 [0,1,0,1,0,0|2,0,0]=4 63 B9R1.69 NC1=CC=C(O)C=C1O AC511671 [0,1,0,1,0,0|2,0,0]=4 64 B9R1.69 OC1=CC=C(Br)C(O)=C1 AC511775 [0,1,0,1,0,0|2,0,0]=4 65 B9R1.69 OC1=CC=C(F)C(O)=C1 AC181717 [0,1,0,1,0,0|2,0,0]=4 66 B5R0.5 CC(=O)C(O)=O AC500188 [0,0,0,0,2,0|1,0,0]=3 67 B5R0.5 OC(=O)C(F)=C AC511915 [0,0,0,0,2,0|2,0,0]=4 68 B9R0.55 OC(=O)/C=C\C=C/C(O)=O AC070081 [0,0,0,0,0,2|0,0,0]=2