0 B5R0.3 C#CC(=O)NC L19171 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.3 C=CC(C)ON P51545 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.3 CNC(=O)CBr P38653 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 CNC(=O)CN P37877 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 CNC(=O)CO P37539 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 COC(=N)CCl P36514 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.3 COC(C)CN P36510 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 C#CC(C)=O P41295 [1,0,0,0,0,0|0,0,2]=3 8 B4R0.1 C#CC(N)=O O30795 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 C=C(C)CN P39039 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 CC(=O)CN P45193 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.2 C=CCCN L22153 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.2 C=CCNN O31326 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.2 COCC=O F-4461 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.2 COCCI O28025 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.1 CCC(=O)CC#N P38761 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.1 CCNC(=O)CN P39222 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 CCNC(=O)CO O31312 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.1 CCNC(=O)NC M15284 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.1 CCOC(=N)CCl P38507 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.1 CNC(=O)CCCl P38167 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.1 CNC(=O)CCN P37692 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.1 CNCC(=O)NC P37691 [0,1,0,0,0,0|1,0,2]=4 23 B6R0.1 CNCC(=O)NC P38046 [0,1,0,0,0,0|1,0,2]=4 24 B6R0.3 C#CC(=O)N(C)C L19965 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.3 CN(C)C(=O)CN P36418 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 CNC(=O)C(C)N P38407 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.3 CNC(=O)[C@@H](C)N P37080 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.3 CNC(=O)[C@H](C)N P37082 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.3 CO[C@@H](C)C(=O)O I-9183 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 C\C=C(/F)C(=O)O F-4310 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.8 C=CP(C)(=O)C=C Q69630 [0,1,0,0,0,0|2,0,1]=4 32 B6R1.2 BrC1=CC=CO1 P37236 [0,0,0,1,0,0|1,0,1]=3 33 B6R1.2 BrC1=CC=NN1 G-7014 [0,0,0,1,0,0|3,0,0]=4 34 B6R1.2 BrC1=NSC=C1 O31504 [0,0,0,1,0,0|3,0,0]=4 35 B6R1.2 CC1=CNC=C1 L13609 [0,0,0,1,0,0|3,0,0]=4 36 B6R1.2 CC1=COC=C1 10706 [0,0,0,1,0,0|3,0,0]=4 37 B6R1.2 ClC1=CC=NN1 I-9279 [0,0,0,1,0,0|3,0,0]=4 38 B6R1.2 ClC1=NSC=C1 K10869 [0,0,0,1,0,0|3,0,0]=4 39 B6R1.2 FC1=CC=NN1 L13110 [0,0,0,1,0,0|3,0,0]=4 40 B6R1.2 IC1=COCC1 Q53484 [0,0,0,1,0,0|3,0,0]=4 41 B6R1.2 IC1=NC=CO1 G-7159 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.2 IC1=NNC=C1 H-8099 [0,0,0,1,0,0|3,0,0]=4 43 B6R1.2 NC1=CC=NN1 A-809 [0,0,0,1,0,0|3,0,0]=4 44 B6R1.2 NC1=NC=CO1 E-3055 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.2 NC1=NOC=C1 C-3347 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.2 O=C1C=CSN1 K10928 [0,0,0,1,0,0|2,0,0]=3 47 B6R1.2 O=C1CCNC1 C-2247 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.2 O=C1CCNC1 S72535 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.2 O=C1CCOC1 B-1767 [0,0,0,1,0,0|2,0,1]=4 50 B6R1.2 O=C1CCSC1 G-7753 [0,0,0,1,0,0|2,0,1]=4 51 B6R1.2 OC1C=CCC1 Q62924 [0,0,0,1,0,0|1,0,2]=4 52 B6R1.2 S=C1NC=CO1 L19666 [0,0,0,1,0,0|1,1,1]=4 53 B6R1.2 S=C1NCCO1 O31137 [0,0,0,1,0,0|1,1,1]=4 54 B6R1.2 SC1=CSC=C1 O29467 [0,0,0,1,0,0|2,1,0]=4 55 B6R1.4 CC1CCC1=O P47956 [0,0,0,1,0,0|1,0,2]=4 56 B6R1.4 CC1OCC1=O L18036 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.4 NN1CCC1=O P48248 [0,0,0,1,0,0|3,0,0]=4 58 B6R1.4 N[C@@H]1CNC1=O P44692 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.4 N[C@@H]1CNC1=O P50494 [0,0,0,1,0,0|2,0,1]=4 60 B6R1.4 N[C@H]1CNC1=O P44185 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.4 N[C@H]1CNC1=O Q52584 [0,0,0,1,0,0|2,0,1]=4 62 B6R1.4 O=C1CCC1Br P49445 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.4 O=C1CCC1O P47312 [0,0,0,1,0,0|2,0,1]=4 64 B6R1.4 O=C1NCC1O P45440 [0,0,0,1,0,0|2,0,1]=4 65 B3R0.2 CC(=O)[O-] P38729 [2,0,0,0,0,0|1,0,0]=3 66 B3R0.2 CC(=O)[O-] P40879 [2,0,0,0,0,0|1,0,0]=3 67 B3R0.2 C[PH](C)=O O30537 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.1 C=C(C)CON P51484 [1,1,0,0,0,0|2,0,0]=4 69 B5R0.1 COCC(=N)N O34478 [1,1,0,0,0,0|2,0,0]=4 70 B5R0.1 C\C=C\B(O)O M24053 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.1 O=C(O)CCF A-698 [1,1,0,0,0,0|0,0,2]=4 72 B5R0.5 C=C(C)B(O)O P51397 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.5 C=C(F)C(=O)O P51526 [1,1,0,0,0,0|0,0,0]=2 74 B5R0.5 CC(N)C(N)=O P37963 [1,1,0,0,0,0|2,0,0]=4 75 B5R0.5 CC(O)C(N)=O P39940 [1,1,0,0,0,0|2,0,0]=4 76 B5R0.5 C[C@@H](O)C(N)=O P37171 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.2 C#CC(=O)OC(C)C S86242 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.2 C=CC(=O)CC(C)C L19279 [0,2,0,0,0,0|1,0,0]=3 79 B7R0.2 CCC(=O)CC(=O)O P43007 [0,2,0,0,0,0|1,0,1]=4 80 B7R0.2 CCC(=O)CC(C)=O O31794 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.2 CNC(=O)CC(=O)O P38150 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.2 COC(=O)CC(C)N P41489 [0,2,0,0,0,0|0,0,2]=4 83 B7R0.2 COC(=O)CN(C)C P36457 [0,2,0,0,0,0|0,0,2]=4 84 B7R0.2 COC(=O)C[C@@H](C)N Q68958 [0,2,0,0,0,0|0,0,2]=4 85 B7R0.2 COC(=O)C[N+](=O)[O-] P45896 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.3 CC\C=C\C(=O)OC Q70108 [0,2,0,0,0,0|0,0,0]=2 87 B7R0.3 CNCCC(=O)OC P36826 [0,2,0,0,0,0|0,0,2]=4 88 B7R0.3 COC(=O)CN=[N+]=[N-] P40367 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.5 CCOC(=O)C(=O)O P37044 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.7 CCOC(=O)CCI P36879 [0,2,0,0,0,0|0,0,2]=4 91 B7R0.7 CCOC(=O)NCO Q69358 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.7 CCOC(=O)\C=C\[O-] I-9388 [0,2,0,0,0,0|0,0,0]=2 93 B7R0.10 CCC(=O)N(C)OC P42839 [0,2,0,0,0,0|0,0,2]=4 94 B7R0.10 CN[C@@H](C)C(=O)OC P40007 [0,2,0,0,0,0|0,0,2]=4 95 B7R0.10 COC(=O)C(C)CN P35475 [0,2,0,0,0,0|0,0,2]=4 96 B7R0.10 COC(=O)[C@@H](N)CN P41137 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.14 COC(=O)C(C)(F)F O34592 [0,2,0,0,0,0|0,0,2]=4 98 B5R1.2 C=C1CCC1 P49771 [1,0,0,1,0,0|2,0,0]=4 99 B5R1.2 O=C1CCN1 P35040 [1,0,0,1,0,0|1,0,1]=4 100 B5R1.2 O=C1CNC1 C-2452 [1,0,0,1,0,0|1,0,1]=4 101 B5R1.2 O=C1COC1 A-880 [1,0,0,1,0,0|1,0,1]=4 102 B5R1.2 O=C1CSC1 A-895 [1,0,0,1,0,0|1,0,1]=4 103 B5R1.1 C1=COC=N1 G-5929 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.1 COC1=CNN=C1 L18281 [0,1,0,1,0,0|2,0,0]=4 105 B7R1.1 COC1=NNC=C1 Q61554 [0,1,0,1,0,0|1,0,0]=3 106 B7R1.1 CSC1=CC=CS1 Q67758 [0,1,0,1,0,0|0,2,0]=4 107 B7R1.1 O=CC1=CCCC1 O33977 [0,1,0,1,0,0|1,0,1]=4 108 B7R1.1 O=CC1=CCCO1 O29864 [0,1,0,1,0,0|0,0,1]=3 109 B7R1.1 O=CC1=CN=CO1 I-9061 [0,1,0,1,0,0|1,0,1]=4 110 B7R1.1 O=CC1=NNC=C1 O31194 [0,1,0,1,0,0|2,0,0]=4 111 B7R1.2 CC1=NN(C)C=C1 A-857 [0,1,0,1,0,0|2,0,0]=4 112 B7R1.2 CC1CNC(=O)O1 P51279 [0,1,0,1,0,0|1,0,1]=4 113 B7R1.2 CN1C=CC(=O)N1 Q61559 [0,1,0,1,0,0|1,0,0]=3 114 B7R1.2 CN1C=CC(Br)=C1 F-4804 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.2 CN1C=CC(Br)=N1 G-5994 [0,1,0,1,0,0|2,0,0]=4 116 B7R1.2 CN1C=CC(Cl)=N1 Q69919 [0,1,0,1,0,0|2,0,0]=4 117 B7R1.2 CN1C=CC(I)=N1 F-4236 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.2 CN1C=CC(N)=N1 I-9167 [0,1,0,1,0,0|2,0,0]=4 119 B7R1.2 C[C@@H]1CNC(=O)O1 P42625 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.2 N=C1CSC(=O)N1 L20743 [0,1,0,1,0,0|1,1,0]=4 121 B7R1.2 NC1=CC(=O)CC1 O29931 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.2 O=C1C=C(Br)CN1 H-8451 [0,1,0,1,0,0|1,0,0]=3 123 B7R1.2 O=C1C=CC(O)C1 O30118 [0,1,0,1,0,0|1,0,0]=3 124 B7R1.2 O=C1C=C[C@H](O)C1 Q54463 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.2 O=C1CCC(=O)C1 I-9301 [0,1,0,1,0,0|1,0,1]=4 126 B7R1.2 O=C1CNC(=O)C1 L18257 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.3 O=C1C=CC=NN1 C-2425 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.3 O=C1C=CCCN1 O34600 [0,1,0,1,0,0|1,0,0]=3 129 B7R1.3 O=C1C=CCOC1 L22520 [0,1,0,1,0,0|0,0,0]=2 130 B7R1.3 O=C1C=CN=CN1 C-2283 [0,1,0,1,0,0|1,0,1]=4 131 B7R1.3 O=C1C=COCC1 Q54629 [0,1,0,1,0,0|1,0,0]=3 132 B7R1.3 O=C1CC=CCC1 Q53604 [0,1,0,1,0,0|1,0,0]=3 133 B7R1.3 O=C1CCCOC1 G-6070 [0,1,0,1,0,0|0,0,2]=4 134 B7R1.3 O=C1CNCCO1 O28295 [0,1,0,1,0,0|0,0,2]=4 135 B7R1.3 O=C1COCCN1 B-1038 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.3 O=C1OCCCO1 P43743 [0,1,0,1,0,0|0,0,2]=4 137 B7R1.3 OC1C=CCOC1 Q63933 [0,1,0,1,0,0|0,0,2]=4 138 B7R1.3 O[C@@H]1C=CCOC1 Q63935 [0,1,0,1,0,0|0,0,2]=4 139 B7R1.3 O[C@H]1C=CCOC1 Q63934 [0,1,0,1,0,0|0,0,2]=4 140 B7R1.4 CC1=C(Br)C=CS1 Q67355 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.4 CC1=CNC=C1C C-3629 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.4 CC1=CSC=C1Br Q66876 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.4 CC1=CSC=C1C Q70046 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.4 CC1=CSC=C1N L14926 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.4 CN1C=CN=C1Cl O31866 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.4 CN1C=CN=C1I M22900 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.4 CN1C=CN=C1N K13502 [0,1,0,1,0,0|2,0,0]=4 148 B7R1.4 CN1C=NC=C1I M15588 [0,1,0,1,0,0|2,0,0]=4 149 B7R1.4 CN1N=CC=C1Cl Q61745 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.4 O=C1CCC=C1O A-670 [0,1,0,1,0,0|1,0,0]=3 151 B7R1.4 O=C1CCCC1=O L19145 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.4 O=C1CCNC1=O Q62042 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.8 COC1CCC1=O P45632 [0,1,0,1,0,0|0,0,2]=4 154 B7R1.25 C=CC1(O)COC1 L13683 [0,1,0,1,0,0|0,0,2]=4