0 B6R0.6 CC/C=C\CCO T22295 [1,0,0,0,0,0|0,0,3]=4 1 B6R0.6 CCC/C=C/C=O T8099 [1,0,0,0,0,0|0,0,1]=2 2 B6R0.6 CCC/C=C/CO TN5162 [1,0,0,0,0,0|0,0,3]=4 3 B8R1.2 COc1cnccn1 TN6755 [0,0,0,1,0,0|3,0,0]=4 4 B8R1.2 NCc1ccccc1 TN3497 [0,0,0,1,0,0|2,0,0]=3 5 B8R1.2 NCc1cccnc1 T1581 [0,0,0,1,0,0|3,0,0]=4 6 B8R1.2 O=Cc1ccccc1 TWO2659 [0,0,0,1,0,0|0,0,2]=3 7 B8R1.2 OCc1ccccc1 T0732 [0,0,0,1,0,0|2,0,0]=3 8 B8R1.2 OCc1ccccn1 T1112 [0,0,0,1,0,0|2,0,0]=3 9 B8R1.2 OCc1cccnc1 T1299 [0,0,0,1,0,0|3,0,0]=4 10 B8R1.5 Cc1ncccc1O T5901 [0,0,0,1,0,0|1,0,2]=4 11 B8R1.5 Nc1ccccc1I T20285 [0,0,0,1,0,0|2,0,1]=4 12 B8R1.5 Oc1coccc1=O TL0015 [0,0,0,1,0,0|2,0,1]=4 13 B8R1.5 On1ccccc1=S T12593 [0,0,0,1,0,0|2,1,0]=4 14 B8R1.5 [O-]n1ccccc1=S T26004 [0,0,0,1,0,0|2,1,0]=4 15 B7R0.4 C/C=C/C=C/C(O)=O T8019 [1,1,0,0,0,0|0,0,0]=2 16 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [1,1,0,0,0,0|0,0,0]=2 17 B9R0.48 CCOC(=O)/C=C/C(O)=O TN6813 [0,2,0,0,0,0|1,0,0]=3 18 B9R0.2 C/C=C/C=C/C=C/C(O)=O T33059 [0,2,0,0,0,0|0,0,1]=3 19 B9R0.2 CCCCC/C=C/C(O)=O T5261 [0,2,0,0,0,0|0,0,2]=4 20 B9R0.1 C\C(C)=C/C=C/C(C)=C/C T20298 [0,2,0,0,0,0|1,0,1]=4 21 B9R0.55 OC(=O)/C=C/C=C/C(O)=O T7154 [0,2,0,0,0,0|1,0,1]=4 22 B9R0.55 OC(=O)/C=C/C=C\C(O)=O T5588 [0,2,0,0,0,0|1,0,1]=4 23 B7R1.1 COc1ccoc1 TN2959 [1,0,0,1,0,0|2,0,0]=4 24 B7R1.3 Cc1ccccn1 T21323 [1,0,0,1,0,0|1,0,0]=3 25 B7R1.3 O=C1NCCC=C1 TN3081 [1,0,0,1,0,0|1,0,1]=4 26 B7R1.3 O=c1cccc[nH]1 T4805 [1,0,0,1,0,0|1,0,0]=3 27 B7R1.4 Cn1sccc1=O T19774 [1,0,0,1,0,0|2,0,0]=4 28 B7R1.4 Cn1sccc1=O T28029 [1,0,0,1,0,0|2,0,0]=4 29 B9R1.2 CCc1cccc(N)c1 T21169 [0,1,0,1,0,0|1,0,0]=3 30 B9R1.2 CCc1cccc(O)c1 T21170 [0,1,0,1,0,0|0,0,1]=3 31 B9R1.2 CNc1cccc(C)c1 T0557 [0,1,0,1,0,0|2,0,0]=4 32 B9R1.2 COc1cccc(Br)c1 T21218 [0,1,0,1,0,0|2,0,0]=4 33 B9R1.2 COc1cccc(C)c1 T21278 [0,1,0,1,0,0|2,0,0]=4 34 B9R1.2 COc1cccc(O)c1 T20294 [0,1,0,1,0,0|1,0,1]=4 35 B9R1.2 Cc1cccc(c1)[I]=O T32169 [0,1,0,1,0,0|1,0,1]=4 36 B9R1.2 ClCc1cccc(Cl)c1 T21091 [0,1,0,1,0,0|2,0,0]=4 37 B9R1.2 Fc1cccc(C=O)c1 T21180 [0,1,0,1,0,0|0,0,2]=4 38 B9R1.2 Fc1cccc(CCl)c1 T21179 [0,1,0,1,0,0|2,0,0]=4 39 B9R1.2 OCc1cccc(I)c1 T21214 [0,1,0,1,0,0|2,0,0]=4 40 B9R1.2 OCc1cccc(O)c1 T4760 [0,1,0,1,0,0|1,0,1]=4 41 B9R1.2 Oc1cccc(C=O)c1 T4778 [0,1,0,1,0,0|0,0,2]=4 42 B9R1.8 CCOc1ccccc1 T19753 [0,1,0,1,0,0|1,0,0]=3 43 B9R1.8 CNCc1ccccc1 T8016 [0,1,0,1,0,0|1,0,0]=3 44 B9R1.8 NCCc1ccccc1 T2935 [0,1,0,1,0,0|1,0,0]=3 45 B9R1.8 NCCc1ccccc1 T7433 [0,1,0,1,0,0|1,0,0]=3 46 B9R1.8 NCCc1ccccn1 T22501 [0,1,0,1,0,0|1,0,0]=3 47 B9R1.8 O=CCc1ccccc1 TCS1857 [0,1,0,1,0,0|0,0,2]=4 48 B9R1.8 OCCc1ccccc1 T0011 [0,1,0,1,0,0|1,0,0]=3 49 B9R1.8 OCCc1ccccn1 T0658 [0,1,0,1,0,0|1,0,0]=3 50 B9R1.15 COc1ccccc1O T1301 [0,1,0,1,0,0|0,0,2]=4 51 B9R1.15 NCc1ccccc1O T41358 [0,1,0,1,0,0|0,0,2]=4 52 B9R1.15 OCc1ccccc1O T0311 [0,1,0,1,0,0|0,0,2]=4 53 B9R1.22 Cc1cc(C)c(C=O)[nH]1 T21347 [0,1,0,1,0,0|1,0,1]=4 54 B9R1.27 CCN1C(=O)C=CC1=O T3088 [0,1,0,1,0,0|1,0,0]=3 55 B9R1.69 Cc1cc(O)ccc1N T21284 [0,1,0,1,0,0|1,0,1]=4 56 B9R1.69 Cc1cc(ccc1O)O TN4871 [0,1,0,1,0,0|0,0,2]=4 57 B9R1.69 Cc1ccc(N)c(C)c1 T21114 [0,1,0,1,0,0|1,0,1]=4 58 B9R1.69 Cn1ccc(N)nc1=O T10019 [0,1,0,1,0,0|2,0,0]=4 59 B9R1.5 Oc1cccccc1=O T8087 [0,1,0,1,0,0|0,0,2]=4 60 B9R1.1 CCc1ccc(O)cc1 T5883 [0,1,0,1,0,0|1,0,0]=3 61 B9R1.1 COc1ccc(F)cc1 T0528 [0,1,0,1,0,0|2,0,0]=4 62 B9R1.1 COc1ccc(O)cc1 T0501 [0,1,0,1,0,0|2,0,0]=4 63 B9R1.1 NCc1ccc(O)cc1 T21095 [0,1,0,1,0,0|2,0,0]=4 64 B9R1.1 OCc1ccc(O)cc1 T3752 [0,1,0,1,0,0|2,0,0]=4 65 B9R1.1 OCc1ccc(cn1)O T40502 [0,1,0,1,0,0|2,0,0]=4 66 B9R1.1 Oc1ccc(C=O)cc1 T2S1814 [0,1,0,1,0,0|0,0,2]=4 67 B9R1.3 Cc1cccc(O)c1O T3742 [0,1,0,1,0,0|0,0,2]=4 68 B9R1.11 COC(=O)c1ccco1 T8022 [0,1,0,1,0,0|1,0,1]=4 69 B9R1.21 OCc1ccc(C=O)o1 T2943 [0,1,0,1,0,0|1,0,0]=3 70 B9R1.6 CC(=O)c1ccccc1 T7446 [0,1,0,1,0,0|0,0,2]=4 71 B9R1.6 C[C@H](O)c1ccccc1 T4784 [0,1,0,1,0,0|1,0,0]=3 72 B9R1.6 NC(=O)c1ccccc1 T6780 [0,1,0,1,0,0|0,0,2]=4 73 B9R1.6 NC(=O)c1ccccn1 T6942 [0,1,0,1,0,0|1,0,1]=4 74 B9R1.6 NC(=O)c1cccnc1 T0934 [0,1,0,1,0,0|1,0,1]=4 75 B9R1.6 O=C(C1=NC=CC=C1)O T0879L [0,1,0,1,0,0|1,0,1]=4 76 B9R1.6 OC(=O)C1=CCNCC1 T11684 [0,1,0,1,0,0|1,0,1]=4 77 B9R1.6 OC(=O)c1ccccc1 T0833 [0,1,0,1,0,0|0,0,2]=4 78 B9R1.6 OC(=O)c1ccccn1 T4850 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.6 OC(=O)c1cccnc1 T0879 [0,1,0,1,0,0|1,0,1]=4 80 B9R1.6 [O-]C(=O)c1ccccc1 T8124 [0,1,0,1,0,0|0,0,2]=4 81 B9R1.6 [O-]C(=O)c1ccccn1 T4575 [0,1,0,1,0,0|1,0,1]=4