0 B10R1.21 CCCCCC1=CC=CS1 P50457 [0,0,0,0,0,0|0,1,0]=1 1 B10R1.21 NCCSCC1=CC=CO1 A3034 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.12 CCCCC1=CSC=C1 B47048 [1,0,0,0,0,0|2,0,0]=3 3 B9R1.12 CCCCC1=NC=CN1 B43788 [1,0,0,0,0,0|2,0,0]=3 4 B9R1.12 CCOCC1=CC=CO1 E38338 [1,0,0,0,0,0|1,0,0]=2 5 B9R1.12 ICCCC1=CC=CS1 K46278 [1,0,0,0,0,0|1,1,0]=3 6 B9R1.12 OCCCC1=CC=CS1 T36724 [1,0,0,0,0,0|1,1,0]=3 7 B11R1.4 CCCCCCC1=CC=CS1 H53223 [0,1,0,0,0,0|0,1,0]=2 8 B11R1.4 CCCCCCC1=CNN=C1 H50484 [0,1,0,0,0,0|3,0,0]=4 9 B11R1.4 CCCCCCC1=CSC=C1 H67612 [0,1,0,0,0,0|2,0,0]=3 10 B11R1.4 CCCCCCN1C=CN=C1 H50483 [0,1,0,0,0,0|3,0,0]=4 11 B11R1.25 COC(=O)CCC1=CC=CN1 M32114 [0,1,0,0,0,0|2,0,1]=4 12 B11R1.29 CNCCC(=O)C1=CC=CS1 M49532 [0,1,0,0,0,0|1,1,1]=4 13 B11R1.29 CNCC[C@@H](O)C1=CC=CS1 M47068 [0,1,0,0,0,0|1,1,0]=3 14 B11R1.29 CNCC[C@H](O)C1=CC=CS1 M47069 [0,1,0,0,0,0|1,1,0]=3 15 B11R1.30 CCOC(=O)CC1=CC=CN1 E14510 [0,1,0,0,0,0|2,0,1]=4 16 B11R1.172 O=C(O)CCCC1=CC=CS1 T69302 [0,1,0,0,0,0|1,1,1]=4 17 B11R2.18 C1CCC2=[N+](CC1)CCO2 H65021 [0,0,0,1,0,0|1,0,2]=4 18 B11R2.106 C[C@@H]1NCCN2C=CC=C12 T46975 [0,0,0,1,0,0|3,0,0]=4 19 B11R2.106 C[C@H]1CCNC2=CC=NN21 M63835 [0,0,0,1,0,0|3,0,0]=4 20 B11R2.106 C[C@H]1CNCC2=CC=NN21 M20706 [0,0,0,1,0,0|3,0,0]=4 21 B11R2.106 O=C1CCCC2=C1C=CO2 D49075 [0,0,0,1,0,0|1,0,1]=3 22 B11R2.106 O=C1CCCC2=C1C=CS2 B13835 [0,0,0,1,0,0|1,1,1]=4 23 B11R2.106 O=C1NCCC2=C1C=CO2 F60340 [0,0,0,1,0,0|2,0,1]=4 24 B11R1.28 BrCCCCC1=CC=CC=C1 B52867 [0,0,0,0,0,1|2,0,0]=3 25 B11R1.28 BrCCCOC1=CC=CC=C1 B39545 [0,0,0,0,0,1|3,0,0]=4 26 B11R1.28 BrCCOCC1=CC=CC=C1 B19978 [0,0,0,0,0,1|3,0,0]=4 27 B11R1.28 CCCCCC1=CC=CN=C1 P53110 [0,0,0,0,0,1|1,0,0]=2 28 B11R1.28 CCCCCC1=NC=CC=C1 P53109 [0,0,0,0,0,1|1,0,0]=2 29 B11R1.28 CCCNCC1=CC=CC=C1 B22211 [0,0,0,0,0,1|2,0,0]=3 30 B11R1.28 CCOCCC1=NC=CC=C1 E69081 [0,0,0,0,0,1|2,0,0]=3 31 B11R1.28 NCCOCC1=CC=CC=C1 B50339 [0,0,0,0,0,1|3,0,0]=4 32 B11R1.28 NCCOCC1=CC=CC=C1 B52169 [0,0,0,0,0,1|3,0,0]=4 33 B11R1.28 OCCCCC1=CC=CC=C1 P69087 [0,0,0,0,0,1|2,0,0]=3 34 B11R1.28 OCCCCC1=CC=NC=C1 P50342 [0,0,0,0,0,1|2,0,0]=3 35 B11R1.28 OCCCCC1=CN=CC=C1 P50341 [0,0,0,0,0,1|2,0,0]=3 36 B11R1.28 OCCCCC1=NC=CC=C1 P50340 [0,0,0,0,0,1|2,0,0]=3 37 B11R1.28 OCCOCC1=CC=CC=C1 B24595 [0,0,0,0,0,1|3,0,0]=4 38 B8R1.8 CCCC1=CC=CS1 P43744 [2,0,0,0,0,0|0,1,0]=3 39 B8R1.8 CCCC1=NC=CN1 P68616 [2,0,0,0,0,0|2,0,0]=4 40 B8R1.8 CCCC1=NC=CS1 P43394 [2,0,0,0,0,0|1,1,0]=4 41 B8R1.8 CNCC1=CC=CS1 M43398 [2,0,0,0,0,0|1,1,0]=4 42 B8R1.8 NCCC1=CC=CS1 T12818 [2,0,0,0,0,0|1,1,0]=4 43 B8R1.8 OCCC1=CC=CS1 T12817 [2,0,0,0,0,0|1,1,0]=4 44 B10R0.4 CCCCCC\C=C\B(O)O O4840 [0,1,1,0,0,0|1,0,1]=4 45 B10R0.71 CCCCC\C=C\C=C\C=O D68694 [0,1,1,0,0,0|0,0,1]=3 46 B10R1.29 CCCCC1=C(Br)SC=C1 B46858 [1,1,0,0,0,0|2,0,0]=4 47 B10R1.66 CC(=O)OCC1=CC=CO1 F39416 [1,1,0,0,0,0|1,0,1]=4 48 B10R1.66 CC(=S)OCC1=CC=CO1 F46246 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.66 O=C(O)CCC1=CC=CO1 F46252 [1,1,0,0,0,0|1,0,1]=4 50 B12R1.1 CCCCCC1=CC=C(Br)C=C1 B4837 [0,1,0,0,0,1|1,0,0]=3 51 B12R1.1 CCCCCC1=CC=C([Mg+])C=C1 P31797 [0,1,0,0,0,1|1,0,0]=3 52 B12R1.1 FC1=CC=C(CCCCCl)C=C1 C52680 [0,1,0,0,0,1|2,0,0]=4 53 B12R1.1 NCCCCC1=CC=C(Cl)C=C1 C53068 [0,1,0,0,0,1|2,0,0]=4 54 B12R1.8 BrCCCCOC1=CC=CC=C1 B53012 [0,1,0,0,0,1|2,0,0]=4 55 B12R1.8 BrCCCOCC1=CC=CC=C1 B53016 [0,1,0,0,0,1|2,0,0]=4 56 B12R1.8 CCCCCCC1=CC=NC=C1 H54975 [0,1,0,0,0,1|1,0,0]=3 57 B12R1.8 NCCCNCC1=CC=CC=C1 B53178 [0,1,0,0,0,1|2,0,0]=4 58 B12R1.8 NCCCOCC1=CC=CC=C1 B53135 [0,1,0,0,0,1|2,0,0]=4 59 B12R1.8 OCCCNCC1=CC=CC=C1 B53134 [0,1,0,0,0,1|2,0,0]=4 60 B12R1.8 OCCCOCC1=CC=CC=C1 B53086 [0,1,0,0,0,1|2,0,0]=4 61 B12R1.28 CCCCOC1=NC=CC(N)=C1 B50398 [0,1,0,0,0,1|2,0,0]=4 62 B12R1.30 CCOC[C@H](N)C1=CC=CC=C1 E62365 [0,1,0,0,0,1|2,0,0]=4 63 B12R1.30 N[C@@H](CCCO)C1=CC=CC=C1 A54196 [0,1,0,0,0,1|2,0,0]=4 64 B12R1.30 N[C@@H](CCCO)C1=CC=CC=C1 A60951 [0,1,0,0,0,1|2,0,0]=4 65 B12R1.32 CCCC(=O)CC1=CC=CC=C1 P54754 [0,1,0,0,0,1|1,0,1]=4 66 B12R1.252 CC(C)OCCC1=NC=CC=C1 P63699 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.252 C[C@H](O)COCC1=CC=CC=C1 B37631 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.7 CCCCCCC1=CC=C(Br)S1 B53108 [0,2,0,0,0,0|0,1,0]=3 69 B12R1.372 CCCCCCC1=C(Br)SC=C1 B68036 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.54 CN(C)CC[C@H](O)C1=CC=CS1 D12823 [0,2,0,0,0,0|1,1,0]=4 71 B12R1.54 CN(C)CC[C@H](O)C1=CC=CS1 D60519 [0,2,0,0,0,0|1,1,0]=4 72 B10R1.17 CCCC[N+]1=CC=CC=C1 B52268 [0,0,1,1,0,0|2,0,0]=4 73 B10R2.7 C1=CC2=C(CCCC2)N1 I19039 [1,0,0,1,0,0|1,0,0]=3 74 B10R2.7 C1=CC2=C(CCNC2)S1 T15619 [1,0,0,1,0,0|1,1,0]=4 75 B10R2.7 C1=CC2=C(CNCC2)S1 T4039 [1,0,0,1,0,0|1,1,0]=4 76 B10R2.7 C1=CN2CCNCC2=C1 T14626 [1,0,0,1,0,0|2,0,0]=4 77 B10R2.7 C1=NC2=C(CCCC2)N1 B9938 [1,0,0,1,0,0|2,0,0]=4 78 B10R2.7 C1=NN2CCCCC2=C1 T43624 [1,0,0,1,0,0|2,0,0]=4 79 B10R2.7 C1=NNC2=C1CCCC2 I22516 [1,0,0,1,0,0|2,0,0]=4 80 B12R2.2 C1=CC([C@@H]2CCCN2)=CC=N1 P8797 [0,0,0,1,0,1|2,0,0]=4 81 B12R2.2 C1=CC=C(N2CCCC2)C=C1 P52876 [0,0,0,1,0,1|2,0,0]=4 82 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 P15957 [0,0,0,1,0,1|2,0,0]=4 83 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 P24436 [0,0,0,1,0,1|2,0,0]=4 84 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 P54138 [0,0,0,1,0,1|2,0,0]=4 85 B12R2.2 C1=CC=C([C@@H]2CCCO2)C=C1 P1193 [0,0,0,1,0,1|2,0,0]=4 86 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 P24304 [0,0,0,1,0,1|2,0,0]=4 87 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P24713 [0,0,0,1,0,1|2,0,0]=4 88 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P25684 [0,0,0,1,0,1|2,0,0]=4 89 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P25740 [0,0,0,1,0,1|2,0,0]=4 90 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 P26657 [0,0,0,1,0,1|2,0,0]=4 91 B12R2.2 C1=CN=C(N2CCCC2)N=C1 P46872 [0,0,0,1,0,1|2,0,0]=4 92 B12R2.2 C1=CN=C([C@@H]2CCCN2)C=C1 P14241 [0,0,0,1,0,1|2,0,0]=4 93 B12R2.2 C1=CN=C([C@H]2CCNC2)C=C1 P60923 [0,0,0,1,0,1|2,0,0]=4 94 B12R2.2 C1=CN=C([C@H]2CCNC2)C=C1 P64140 [0,0,0,1,0,1|2,0,0]=4 95 B12R2.2 C1=CN=CC([C@@H]2CCCN2)=C1 P52249 [0,0,0,1,0,1|2,0,0]=4 96 B12R2.2 C1=CN=CC([C@@H]2CCCN2)=C1 P67466 [0,0,0,1,0,1|2,0,0]=4 97 B12R2.2 C1=CN=CC([C@H]2CCCN2)=C1 P52248 [0,0,0,1,0,1|2,0,0]=4 98 B12R2.27 OCC1CC1C2=CC=CC=C2 P52781 [0,0,0,1,0,1|2,0,0]=4 99 B12R2.41 C1=CC2=C(C=C1)CCNCC2 T10517 [0,0,0,1,0,1|2,0,0]=4 100 B12R2.41 C1=CC2=C(C=C1)CNCCC2 T69161 [0,0,0,1,0,1|2,0,0]=4 101 B12R2.41 C1=CC2=C(C=C1)NCCCC2 T32455 [0,0,0,1,0,1|2,0,0]=4 102 B12R2.41 C1=CN=C2CCNCCC2=C1 P59935 [0,0,0,1,0,1|2,0,0]=4 103 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 M54143 [0,0,0,1,0,1|2,0,0]=4 104 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 M67524 [0,0,0,1,0,1|2,0,0]=4 105 B12R2.1081 C[C@H]1CCNC2=C1C=CC=C2 M52878 [0,0,0,1,0,1|2,0,0]=4 106 B12R2.1081 C[C@H]1CCNC2=C1C=CC=C2 M54141 [0,0,0,1,0,1|2,0,0]=4 107 B12R2.1081 C[C@H]1CNCC2=C1C=CC=C2 M54144 [0,0,0,1,0,1|2,0,0]=4 108 B12R2.1081 N[C@@H]1CCCC2=C1C=CC=C2 T22529 [0,0,0,1,0,1|2,0,0]=4 109 B12R2.1081 N[C@@H]1CCCC2=CC=CN=C21 T66114 [0,0,0,1,0,1|2,0,0]=4 110 B12R2.1081 N[C@H]1CCCC2=C1C=CC=C2 T22530 [0,0,0,1,0,1|2,0,0]=4 111 B12R2.1081 N[C@H]1CCCC2=CC=CN=C21 D66113 [0,0,0,1,0,1|2,0,0]=4 112 B12R2.1081 N[C@H]1CCCC2=CC=CN=C21 T52250 [0,0,0,1,0,1|2,0,0]=4 113 B12R2.1081 N[C@H]1CCCC2=NC=CC=C21 A12037 [0,0,0,1,0,1|2,0,0]=4 114 B12R2.1081 O[C@H]1CCCC2=C1C=CC=C2 T67609 [0,0,0,1,0,1|2,0,0]=4 115 B12R2.1081 O[C@H]1CCCC2=CC=CN=C21 T50023 [0,0,0,1,0,1|2,0,0]=4 116 B12R2.2383 C1=COC(COC[C@H]2CO2)=C1 X69071 [0,1,0,1,0,0|1,0,0]=3 117 B12R2.6 NC1=NNC(C2CCCC2)=C1 C22723 [0,1,0,1,0,0|2,0,0]=4 118 B12R2.202 C[C@H]1CCCC2=C1N=C(N)S2 M63897 [0,1,0,1,0,0|1,1,0]=4 119 B12R2.586 BrC1=CN=C2CCCCCN12 B5666 [0,1,0,1,0,0|2,0,0]=4