0 B7R0.6 C=C(C)CCC(C)C 5371AL [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)CCN(C)C 8474AD [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 CC(=O)NN=C(C)C 3890AH [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 CC(=O)NNC(C)C 6165AB [0,0,0,0,0,0|3,0,0]=3 4 B7R0.6 CC(=O)SCC(=O)O Y7206 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.6 CC(=O)\C=C\C(C)C 6802AL [0,0,0,0,0,0|1,0,0]=1 6 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 2447AL [0,0,0,0,0,0|1,0,1]=2 7 B7R0.6 CN(C)\C=N\C(N)=S 0304AF [0,0,0,0,0,0|3,1,0]=4 8 B6R0.4 C=CCCC(C)C 6791AL [1,0,0,0,0,0|1,0,2]=4 9 B6R0.4 CCCC=C(C)C 5704AL [1,0,0,0,0,0|2,0,1]=4 10 B6R0.4 CCCCC(=O)Br 7391AF [1,0,0,0,0,0|1,0,2]=4 11 B6R0.4 CC\C=C\C(=O)O 6805AA [1,0,0,0,0,0|0,0,0]=1 12 B6R0.4 C\C=C\CC(C)C 6798AL [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 O=C(O)C#CCO 1204AC [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 OB(O)\C=C\CCl 0985AB [1,0,0,0,0,0|2,0,1]=4 15 B8R0.9 CC(C)CNC(=O)CBr 4255AF [0,1,0,0,0,0|2,0,1]=4 16 B8R0.9 CC(C)CNC(=O)CN 5727AD [0,1,0,0,0,0|2,0,1]=4 17 B8R0.9 CC(C)OCC(=O)NN 2431AF [0,1,0,0,0,0|2,0,1]=4 18 B8R0.9 CCC(=O)CCC(C)C 7962AF [0,1,0,0,0,0|1,0,2]=4 19 B8R0.9 CCC(C)COC(C)=O 1426AQ [0,1,0,0,0,0|2,0,1]=4 20 B8R0.9 COC(=O)\C=C\C(C)=O 7011AL [0,1,0,0,0,0|1,0,1]=3 21 B8R0.9 C\C(CCC(C)C)=N/O 6797AL [0,1,0,0,0,0|1,0,2]=4 22 B8R0.23 CC(=O)C(=O)CC(C)C 6793AL [0,1,0,0,0,0|1,0,1]=3 23 B8R0.23 CC(=O)C(N)CC(C)C 5475AB [0,1,0,0,0,0|1,0,2]=4 24 B8R0.23 CC(C)[C@@H](N)CC(=O)O 0469AP [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 CC(C)[C@@H](N)CC(=O)O Z5862 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)[C@H](N)CC(=O)O Z5766 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 9975AA [0,1,0,0,0,0|1,0,2]=4 28 B8R0.29 CC(C)(C)CCC(=O)O 8824AC [0,1,0,0,0,0|0,0,2]=3 29 B8R0.29 CC(C)(N)CCC(=O)O 0201AE [0,1,0,0,0,0|0,0,2]=3 30 B8R0.29 CC(C)(N)CNC(N)=O 1059AL [0,1,0,0,0,0|2,0,1]=4 31 B8R0.29 NC(=O)\C=C\C(F)(F)F 6311AE [0,1,0,0,0,0|3,0,0]=4 32 B8R1.3 CC1CCC(=O)NC1 3753AB [0,0,0,1,0,0|1,0,2]=4 33 B8R1.3 CC1CNC(=O)CO1 6453AJ [0,0,0,1,0,0|2,0,1]=4 34 B8R1.23 CC1CC(C(=O)O)C1 3997AC [0,0,0,1,0,0|0,0,2]=3 35 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 3996AC [0,0,0,1,0,0|0,0,2]=3 36 B8R1.23 NC1CC(C(=O)O)C1 2935AC [0,0,0,1,0,0|1,0,2]=4 37 B8R1.23 NC1CC(C(=O)O)C1 3481AA [0,0,0,1,0,0|1,0,2]=4 38 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 W8206 [0,0,0,1,0,0|1,0,2]=4 39 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 2936AC [0,0,0,1,0,0|1,0,2]=4 40 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 W8205 [0,0,0,1,0,0|1,0,2]=4 41 B8R1.35 O=C(O)C#CC1CC1 0479AQ [0,0,0,1,0,0|0,0,2]=3 42 B8R1.35 OB(O)\C=C\C1CC1 V8900 [0,0,0,1,0,0|1,0,1]=3 43 B8R1.51 CC1(C)CC(=O)CS1 3715AB [0,0,0,1,0,0|2,0,1]=4 44 B8R1.51 CC1(C)CCC(=O)C1 V4062 [0,0,0,1,0,0|1,0,2]=4 45 B8R1.51 CC1(C)CNC(=O)O1 2855AL [0,0,0,1,0,0|1,0,1]=3 46 B8R1.51 CC1(C)COC(=O)C1 2579AL [0,0,0,1,0,0|2,0,1]=4 47 B8R1.51 CC1(C)OCC(=O)O1 5725AB [0,0,0,1,0,0|1,0,1]=3 48 B8R1.51 NC1C=CS(=O)(=O)C1 5679AE [0,0,0,1,0,0|2,0,1]=4 49 B8R1.51 O=S1(=O)C=CC(Br)C1 V6451 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.77 CC1(C)CC1C(N)=O 5881AD [0,0,0,1,0,0|1,0,2]=4 51 B6R0.2 CC(C)=CB(O)O X0525 [0,0,0,0,1,0|1,0,2]=4 52 B6R0.2 CN(C)CC(=O)[O-] 9593AA [0,0,0,0,1,0|1,0,2]=4 53 B6R0.2 CN(C)NC(N)=O 4373AL [0,0,0,0,1,0|3,0,0]=4 54 B6R0.2 C[C@H](Br)CC(=O)O V0016 [0,0,0,0,1,0|1,0,1]=3 55 B8R0.28 CC(=O)CCOC(C)C 6552AL [0,0,0,0,0,1|1,0,2]=4 56 B8R0.28 CC(C)CCOC(=O)Cl 6828AJ [0,0,0,0,0,1|1,0,2]=4 57 B8R0.28 CC(C)C\C=C\B(O)O X0620 [0,0,0,0,0,1|1,0,1]=3 58 B8R0.28 CC(C)NCCC(N)=O 6779AD [0,0,0,0,0,1|1,0,2]=4 59 B8R0.28 CC(C)\C=C\CC(C)C 5417AL [0,0,0,0,0,1|2,0,1]=4 60 B8R0.28 CN(C)C\C=C\C(=O)O 1119AQ [0,0,0,0,0,1|1,0,0]=2 61 B5R0.1 C=CCC(C)C 6595AL [2,0,0,0,0,0|0,0,1]=3 62 B5R0.1 C=CCC(C)O 7318AF [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 C=COC(C)C 3476AL [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 CCC=C(C)C 7499AF [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 C\C=C\B(O)O X4905 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.1 C\C=C\C(C)C 7501AF [2,0,0,0,0,0|0,0,1]=3 67 B5R0.1 C\C=C\C(N)=O 7909AD [2,0,0,0,0,0|1,0,0]=3 68 B5R0.1 O=C(O)CCF 6350AB [2,0,0,0,0,0|1,0,1]=4 69 B5R0.1 O=C(O)\C=C/Br V3608 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.1 O=C(O)\C=C/I 9333AB [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 O=C(O)\C=C\I V7047 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.2 CCC\C=N\O 7272AF [2,0,0,0,0,0|1,0,1]=4 73 B5R0.2 CC\C=C\C#N 5776AL [2,0,0,0,0,0|1,0,1]=4 74 B7R0.2 CCC(N)CC(=O)O 2363AL [1,1,0,0,0,0|0,0,2]=4 75 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [1,1,0,0,0,0|0,0,2]=4 76 B7R0.2 CC[C@H](N)CC(=O)O 9250AJ [1,1,0,0,0,0|0,0,2]=4 77 B7R0.2 CN(C)C=C(Br)C=O 0627AQ [1,1,0,0,0,0|1,0,0]=3 78 B7R0.2 CN(C)C=C(I)C=O 1090AQ [1,1,0,0,0,0|1,0,0]=3 79 B7R0.2 CNC(=O)CC(=O)O 3048AE [1,1,0,0,0,0|1,0,1]=4 80 B7R0.2 CN\C(C)=C\C(C)=O 3696AC [1,1,0,0,0,0|2,0,0]=4 81 B7R0.3 CCNCC(=O)OC 2143AA [1,1,0,0,0,0|1,0,1]=4 82 B7R0.3 CCNCC(=O)OC 2988AC [1,1,0,0,0,0|1,0,1]=4 83 B7R0.3 CO\C=C\C(=O)OC W5649 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.3 C\C=C\CC(=O)OC 9761AJ [1,1,0,0,0,0|0,0,2]=4 85 B7R0.4 CCO\C=C\C(=O)Cl 6797AE [1,1,0,0,0,0|1,0,0]=3 86 B7R0.4 CCSCCC(=O)O 8721AE [1,1,0,0,0,0|0,0,2]=4 87 B7R0.4 C\C=C\C=C\C(=O)Cl Y2082 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.5 CCC[C@H](O)C(=O)O Z6053 [1,1,0,0,0,0|0,0,2]=4 89 B7R0.5 CCSC(C)C(=O)O 6924AD [1,1,0,0,0,0|1,0,1]=4 90 B7R0.8 C[Si](C)(C)\C=C\CO X7191 [1,1,0,0,0,0|0,1,1]=4 91 B7R0.9 CC(=O)CC(C)(C)N 7542AF [0,1,0,0,1,0|1,0,1]=4 92 B7R0.9 CC(C)(N)CC(=O)O W7151 [0,1,0,0,1,0|0,0,1]=3 93 B7R0.16 CC(C(=O)O)N(C)C 5353AD [0,1,0,0,1,0|1,0,1]=4 94 B7R0.16 CC(C)C(=O)C(=O)[O-] 4739AB [0,1,0,0,1,0|0,0,1]=3 95 B7R0.16 CC(C)C(F)C(=O)O W3426 [0,1,0,0,1,0|0,0,1]=3 96 B9R0.1 COC(=O)\C=C\CC(C)C 9254AE [0,1,0,0,0,1|0,0,0]=2 97 B9R0.7 CC(C)C(=O)NCC(=O)O 8005AA [0,1,0,0,0,1|0,0,1]=3 98 B9R0.7 CC(C)CC[C@H](N)C(=O)O 7177AH [0,1,0,0,0,1|0,0,2]=4 99 B9R0.7 CC(C)CNC(=O)C(=O)O 9215AE [0,1,0,0,0,1|0,0,1]=3 100 B9R0.7 CC(C)N(C)CCC(=O)O 8219AD [0,1,0,0,0,1|0,0,2]=4 101 B9R0.7 CN(C)C(=O)NCC(=O)O 8291AC [0,1,0,0,0,1|1,0,1]=4 102 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 5270AC [0,1,0,0,0,1|0,0,2]=4 103 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 5354AA [0,1,0,0,0,1|0,0,2]=4 104 B9R0.23 CCC(C)C(N)CC(=O)O 2728AE [0,2,0,0,0,0|0,0,2]=4 105 B9R0.10 CC(=O)CC(=O)C(C)(C)C 1341AC [0,2,0,0,0,0|1,0,1]=4 106 B9R0.10 CC(C)(C)C(N)CC(=O)O 0472AB [0,2,0,0,0,0|0,0,2]=4 107 B9R0.10 C\C(=C\C(=O)O)C(F)(F)F 3605AF [0,2,0,0,0,0|2,0,0]=4 108 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O 0594AP [0,2,0,0,0,0|0,0,2]=4 109 B9R0.39 CC(C)CC(CN)C(=O)O 1792AL [0,2,0,0,0,0|0,0,2]=4 110 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 0447AB [0,2,0,0,0,0|0,0,2]=4 111 B9R0.39 CC(C)C[C@H](CN)C(=O)O 0749AB [0,2,0,0,0,0|0,0,2]=4 112 B9R0.39 CC(C)C[C@H](CN)C(=O)O 5990AA [0,2,0,0,0,0|0,0,2]=4 113 B9R0.57 CC(C)(C)CC(N)C(=O)O X5326 [0,2,0,0,0,0|0,0,2]=4 114 B9R0.57 CC(C)(C)NC(=O)C(=O)O 5475AD [0,2,0,0,0,0|1,0,0]=3 115 B9R0.79 CC(C)[C@H](O)[C@H](N)C(=O)O Z3806 [0,2,0,0,0,0|0,0,2]=4 116 B7R1.2 CC1CNC(=O)C1 X7991 [1,0,0,1,0,0|1,0,1]=4 117 B7R1.2 CC1CNC(=O)O1 8398AC [1,0,0,1,0,0|1,0,1]=4 118 B7R1.2 O[C@@H]1C=C[C@H](O)C1 3216AL [1,0,0,1,0,0|1,0,1]=4 119 B7R1.3 CC1C=CCCC1 6090AL [1,0,0,1,0,0|1,0,1]=4 120 B7R1.3 O=C1C=CCCN1 9030AB [1,0,0,1,0,0|1,0,0]=3 121 B7R1.3 O=C1C=CCOC1 6867AC [1,0,0,1,0,0|2,0,0]=4 122 B7R1.7 CO\C=C\C1CC1 8518AH [1,0,0,1,0,0|2,0,0]=4 123 B7R1.14 O=S1(=O)C=CCC1 Z8082 [1,0,0,1,0,0|1,0,1]=4 124 B7R1.18 O=C(O)C1CCN1 0741AC [1,0,0,1,0,0|1,0,1]=4 125 B7R1.18 O=C(O)C1CCO1 3540AC [1,0,0,1,0,0|1,0,1]=4 126 B9R1.35 CC(C)C1=CSC(N)=N1 V7811 [0,0,0,1,0,1|2,0,0]=4 127 B9R1.35 CC(C)C1=NN=C(N)O1 7461AE [0,0,0,1,0,1|2,0,0]=4 128 B9R1.35 CC1=CC(C(=O)O)=CN1 X8465 [0,0,0,1,0,1|0,0,2]=4 129 B9R1.35 CC1=CC=C(C(=O)O)N1 4808AB [0,0,0,1,0,1|1,0,1]=4 130 B9R1.35 CC1=CN=C(C(=O)O)O1 X6429 [0,0,0,1,0,1|1,0,1]=4 131 B9R1.35 CC1=CNC(C(=O)O)=C1 V0508 [0,0,0,1,0,1|0,0,2]=4 132 B9R1.35 CC1=CNC(C(=O)O)=N1 Y9876 [0,0,0,1,0,1|1,0,1]=4 133 B9R1.35 CC1=CNC(C(C)C)=N1 1747AJ [0,0,0,1,0,1|2,0,0]=4 134 B9R1.35 CC1=COC(C(=O)O)=N1 X6324 [0,0,0,1,0,1|1,0,1]=4 135 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 Y6706 [0,0,0,1,0,1|1,0,0]=3 136 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 0632AA [0,0,0,1,0,1|1,0,0]=3 137 B9R1.69 CC1CCC(=O)NC1=O 3017AB [0,1,0,1,0,0|2,0,0]=4 138 B9R1.95 COC1CC(C(=O)O)C1 6586AB [0,1,0,1,0,0|0,0,2]=4 139 B9R1.137 CC(=CC(=O)O)C1CC1 Y5784 [0,1,0,1,0,0|0,0,0]=2 140 B9R2.143 O=C(O)C1CC12CC2 8844AA [0,0,0,2,0,0|0,0,2]=4 141 B5R0.5 C=C(C)C(C)C 5230AL [0,0,0,0,2,0|2,0,0]=4 142 B5R0.5 CC(=O)C(C)F 0085AF [0,0,0,0,2,0|2,0,0]=4 143 B5R0.5 CC(O)C(=O)O Y1768 [0,0,0,0,2,0|1,0,0]=3 144 B5R0.5 C[C@H](N)C(N)=O 7048AH [0,0,0,0,2,0|2,0,0]=4 145 B5R0.5 O=C(O)C(Cl)Br 8168AB [0,0,0,0,2,0|2,0,0]=4 146 B5R0.5 O=C(O)C(F)Br 8446AJ [0,0,0,0,2,0|2,0,0]=4 147 B5R0.5 O=C(O)C(F)Cl 4068AE [0,0,0,0,2,0|2,0,0]=4 148 B9R0.55 CC(C)CC\C=C\B(O)O X0603 [0,0,0,0,0,2|1,0,1]=4