0 B7R0.9 CC(=O)CC(C)(C)N 7542AF [0,0,0,0,0,0|1,0,0]=1 1 B7R0.9 CC(C)(N)CC(=O)O W7151 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.9 CS(=O)(=O)CC(N)=O 5300AJ [0,0,0,0,0,0|3,1,0]=4 3 B7R0.9 NC(=O)CC(F)(F)F 6340AB [0,0,0,0,0,0|4,0,0]=4 4 B6R0.2 CC(=O)CC(=O)[O-] 8151AL [1,0,0,0,0,0|1,1,1]=4 5 B6R0.2 CC(=O)SC(C)=O 7216AF [1,0,0,0,0,0|1,1,1]=4 6 B6R0.2 CC(C)=NN(C)C 6998AL [1,0,0,0,0,0|3,0,0]=4 7 B6R0.2 CC(C)CC(C)Br 3157AB [1,0,0,0,0,0|1,0,1]=3 8 B6R0.2 CC(C)CC(C)C 7809AF [1,0,0,0,0,0|1,0,1]=3 9 B6R0.2 CC(O)C[N+](=O)[O-] 0004AE [1,0,0,0,0,0|2,1,0]=4 10 B6R0.2 CN(C)CC(=O)[O-] 9593AA [1,0,0,0,0,0|2,0,0]=3 11 B6R0.2 CN(C)NC(N)=O 4373AL [1,0,0,0,0,0|3,0,0]=4 12 B6R0.2 C[C@H](Br)CC(=O)O V0016 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.5 C=CCC(C)(C)C 6312AL [1,0,0,0,0,0|1,0,1]=3 14 B6R0.5 C=COC(C)(C)C 9102AJ [1,0,0,0,0,0|2,0,1]=4 15 B6R0.5 CC(C)(C)CC#N X4017 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.5 CC(C)(O)CCCl 0206AB [1,0,0,0,0,0|1,1,1]=4 17 B6R0.5 CNCC(C)(C)C 0063AE [1,0,0,0,0,0|2,0,0]=3 18 B6R0.5 COCC(C)(C)N Y8196 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.24 C=CC(C)CC(C)(C)C 8131AF [0,1,0,0,0,0|2,0,1]=4 20 B8R0.24 CC(C)(C)NC(=O)CN 8528AE [0,1,0,0,0,0|2,0,0]=3 21 B8R0.24 CCC(C)CC(C)(C)C 5091AL [0,1,0,0,0,0|2,0,1]=4 22 B8R0.24 CNC(=O)CS(C)(=O)=O 7284AJ [0,1,0,0,0,0|2,1,0]=4 23 B8R0.24 COC(=O)CC(F)(F)F 6331AD [0,1,0,0,0,0|3,0,0]=4 24 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O X9026 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.27 CC(C)(C)[C@H](N)C(=O)O V9295 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.27 CC(C)(O)C(N)C(=O)O 5433AJ [0,1,0,0,0,0|1,1,0]=3 27 B8R0.33 CC(C)(C)CC(C)(C)C 5086AL [0,1,0,0,0,0|2,0,1]=4 28 B8R0.33 CC(C)(C)CC(C)(C)O 5255AL [0,1,0,0,0,0|1,0,2]=4 29 B8R0.34 CC(C)CC(C)(C)C#N 8274AE [0,1,0,0,0,0|2,0,1]=4 30 B8R0.34 CCC(C)(O)CC(C)C 5937AL [0,1,0,0,0,0|1,1,1]=4 31 B8R0.34 COC(C)(C)CC(C)O 7818AF [0,1,0,0,0,0|0,1,2]=4 32 B8R0.34 CSC(C)(C)CC(C)=O U806 [0,1,0,0,0,0|0,0,0]=1 33 B8R1.51 CC1(C)CC(=O)CS1 3715AB [0,0,0,1,0,0|0,0,0]=1 34 B8R1.51 CC1(C)CCC(=O)C1 V4062 [0,0,0,1,0,0|1,0,0]=2 35 B8R1.51 CC1(C)CCC(N)C1 2064AJ [0,0,0,1,0,0|2,0,1]=4 36 B8R1.51 CC1(C)CNC(=O)O1 2855AL [0,0,0,1,0,0|3,0,0]=4 37 B8R1.51 CC1(C)COC(=O)C1 2579AL [0,0,0,1,0,0|2,0,0]=3 38 B8R1.51 CC1(C)OCC(=O)O1 5725AB [0,0,0,1,0,0|1,1,0]=3 39 B8R1.77 CC1(C)CC1C(N)=O 5881AD [0,0,0,1,0,0|2,0,0]=3 40 B8R1.77 O=C(O)C1CC1(Cl)Cl 5151AE [0,0,0,1,0,0|3,0,0]=4 41 B8R1.77 O=C(O)C1CC1(F)Cl 2031AL [0,0,0,1,0,0|3,0,0]=4 42 B6R0.7 CC(=O)C(C)(C)Br Y1567 [0,0,0,0,1,0|1,0,0]=2 43 B6R0.7 CC(=O)C(C)(C)O X0229 [0,0,0,0,1,0|0,1,0]=2 44 B6R0.7 CC(C)(C)S(=O)Cl 0001AE [0,0,0,0,1,0|3,0,0]=4 45 B6R0.7 CC(C)(Cl)C(=O)O 8852AB [0,0,0,0,1,0|2,0,0]=3 46 B6R0.7 CC(C)(N)C(N)=O 5907AD [0,0,0,0,1,0|2,0,0]=3 47 B6R0.7 CC(C)C(C)(C)C 5081AL [0,0,0,0,1,0|2,0,1]=4 48 B6R0.7 CC(C)C(C)(C)N Y5738 [0,0,0,0,1,0|2,0,1]=4 49 B8R0.29 CC(C)(C)CCC(=O)O 8824AC [0,0,0,0,0,1|2,0,0]=3 50 B8R0.29 CC(C)(N)CCC(=O)O 0201AE [0,0,0,0,0,1|2,0,0]=3 51 B8R0.29 CC(C)(N)CNC(N)=O 1059AL [0,0,0,0,0,1|2,0,0]=3 52 B8R0.29 CC(C)CCC(C)(C)C 8138AF [0,0,0,0,0,1|2,0,1]=4 53 B8R0.29 CN(C)CCC(C)(C)N 5824AC [0,0,0,0,0,1|3,0,0]=4 54 B5R0.1 C=CCC(C)C 6595AL [2,0,0,0,0,0|0,0,1]=3 55 B5R0.1 C=CCC(C)O 7318AF [2,0,0,0,0,0|0,1,1]=4 56 B5R0.1 C=COC(C)C 3476AL [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CC#CC(C)C 6601AL [2,0,0,0,0,0|0,0,2]=4 58 B5R0.1 CC(C)CCCl 7326AF [2,0,0,0,0,0|1,0,1]=4 59 B5R0.1 CCC=C(C)C 7499AF [2,0,0,0,0,0|1,0,1]=4 60 B5R0.1 CCOC(C)C 7879AL [2,0,0,0,0,0|1,0,1]=4 61 B5R0.1 CCSC(C)C 7880AL [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 CNCC(C)=O 4565AF [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 CNCC(C)C 8603AL [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 COC[C@H](C)O W4988 [2,0,0,0,0,0|1,1,0]=4 65 B5R0.1 C\C=C\C(C)C 7501AF [2,0,0,0,0,0|0,0,1]=3 66 B5R0.1 NC(=O)CCO 8063AJ [2,0,0,0,0,0|1,1,0]=4 67 B5R0.1 O=C(O)CCF 6350AB [2,0,0,0,0,0|2,0,0]=4 68 B5R0.4 CCC(C)(Cl)Cl 5119AL [2,0,0,0,0,0|2,0,0]=4 69 B7R0.2 C=C(C)CC(C)CC 5312AL [1,1,0,0,0,0|1,0,0]=3 70 B7R0.2 C=CC(C)CC(=O)O 9796AA [1,1,0,0,0,0|1,0,1]=4 71 B7R0.2 C=CC(C)OC(C)=O 6010AL [1,1,0,0,0,0|1,0,1]=4 72 B7R0.2 CC(CO)CN(C)C 0615AE [1,1,0,0,0,0|2,0,0]=4 73 B7R0.2 CC(O)CC(=O)NN 8247AD [1,1,0,0,0,0|1,1,0]=4 74 B7R0.2 CCC(C)CC(C)C 5322AL [1,1,0,0,0,0|1,0,1]=4 75 B7R0.2 CCC(N)CC(=O)O 2363AL [1,1,0,0,0,0|2,0,0]=4 76 B7R0.2 CCN(C)CC(C)=O 9608AC [1,1,0,0,0,0|1,0,0]=3 77 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [1,1,0,0,0,0|2,0,0]=4 78 B7R0.2 CC[C@H](N)CC(=O)O 9250AJ [1,1,0,0,0,0|2,0,0]=4 79 B7R0.2 CN(C)CC(=O)NN E002 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.2 CN(C)CC(=O)NN W6825 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.2 CN\C(C)=C\C(C)=O 3696AC [1,1,0,0,0,0|0,0,2]=4 82 B7R0.2 COC(C)CC(=O)O 0132AA [1,1,0,0,0,0|1,0,0]=3 83 B7R0.2 NCC(N)CC(=O)O 5843AA [1,1,0,0,0,0|2,0,0]=4 84 B7R0.16 CC(=O)C(Br)C(C)=O 9608AD [1,1,0,0,0,0|0,1,1]=4 85 B7R0.16 CC(C(=O)O)N(C)C 5353AD [1,1,0,0,0,0|2,0,0]=4 86 B7R0.16 CC(C)C(=O)C(=O)[O-] 4739AB [1,1,0,0,0,0|1,0,1]=4 87 B7R0.16 CC(C)C(C)C(C)C 7982AF [1,1,0,0,0,0|1,0,1]=4 88 B7R0.16 CC(C)C(F)C(=O)O W3426 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.8 CC(C)(O)CCCN 6321AJ [1,1,0,0,0,0|0,1,1]=4 90 B7R0.8 CCCCC(C)(C)C 5136AL [1,1,0,0,0,0|1,0,1]=4 91 B7R0.8 CCNCC(C)(C)O 9524AH [1,1,0,0,0,0|0,1,1]=4 92 B7R0.8 CNCCC(C)(C)C 9066AC [1,1,0,0,0,0|1,0,1]=4 93 B7R0.11 COCC(C)(C)CN 9457AE [1,1,0,0,0,0|2,0,0]=4 94 B7R0.11 COCC(C)(C)CO Y5474 [1,1,0,0,0,0|1,1,0]=4 95 B7R0.14 CNC(C)C(C)(C)C 2628AF [1,1,0,0,0,0|2,0,0]=4 96 B7R0.13 C#CC(C)(C)C(=O)O Z3525 [0,1,0,0,1,0|2,0,0]=4 97 B7R0.13 CC(C)(C#N)C(N)=O 1674AC [0,1,0,0,1,0|2,0,0]=4 98 B7R0.13 CC(C)(CN)C(=O)O 9909AA [0,1,0,0,1,0|2,0,0]=4 99 B7R0.13 CCC(C)(N)C(=O)O V6829 [0,1,0,0,1,0|2,0,0]=4 100 B7R0.13 COC(C)(C)C(C)=O X6059 [0,1,0,0,1,0|0,1,0]=3 101 B9R0.10 CC(=O)CC(=O)C(C)(C)C 1341AC [0,1,0,0,0,1|1,0,0]=3 102 B9R0.10 CC(C)(C)C(N)CC(=O)O 0472AB [0,1,0,0,0,1|2,0,0]=4 103 B9R0.57 CC(C)(C)CC(N)C(=O)O X5326 [0,1,0,0,0,1|2,0,0]=4 104 B9R0.22 CC(C)(CO)NC(=O)CN 2254AD [0,2,0,0,0,0|1,1,0]=4 105 B9R0.25 CNC(=O)[C@@H](N)C(C)(C)C 3788AH [0,2,0,0,0,0|1,0,0]=3 106 B9R0.25 COC(=O)[C@H](N)C(C)(C)C 9567AB [0,2,0,0,0,0|1,0,0]=3 107 B9R0.44 C=CCC(=O)OC(C)(C)C 9031AL [0,2,0,0,0,0|2,0,0]=4 108 B9R0.44 CC(C)(C)NC(=O)CCN 7120AD [0,2,0,0,0,0|2,0,0]=4 109 B9R0.44 CCOC(=O)CC(C)(F)F 0134AQ [0,2,0,0,0,0|2,0,0]=4 110 B9R0.44 CNCC(=O)NC(C)(C)C 2334AD [0,2,0,0,0,0|2,0,0]=4 111 B9R0.44 C\C=C\C(=O)OC(C)(C)C 9032AL [0,2,0,0,0,0|2,0,0]=4 112 B9R0.32 COC(C)(C)C(Br)C(=O)O 1051AQ [0,2,0,0,0,0|1,1,0]=4 113 B9R0.80 CC(C)(C)C(C)(N)C(=O)O V8732 [0,2,0,0,0,0|2,0,0]=4 114 B9R0.11 CC(=O)NC(C)(C)C(=O)O 5143AE [0,2,0,0,0,0|1,1,0]=4 115 B7R1.2 CC1CNC(=O)C1 X7991 [1,0,0,1,0,0|1,0,0]=3 116 B7R1.2 CC1CNC(=O)O1 8398AC [1,0,0,1,0,0|2,0,0]=4 117 B7R1.2 NC1CNC(=O)C1 9509AL [1,0,0,1,0,0|2,0,0]=4 118 B7R1.2 O=C1CCC(I)C1 3588AC [1,0,0,1,0,0|1,0,0]=3 119 B7R1.2 O=C1CCC(O)N1 W1140 [1,0,0,1,0,0|1,1,0]=4 120 B7R1.2 O=C1CNC(S)S1 5679AL [1,0,0,1,0,0|2,0,0]=4 121 B7R1.32 CC1(C)CC1(C)C 4327AL [1,0,0,1,0,0|1,0,1]=4 122 B7R1.14 CC1(C)CCNC1 2404AC [1,0,0,1,0,0|2,0,0]=4 123 B7R1.14 CC1(N)CCCC1 0991AQ [1,0,0,1,0,0|1,0,1]=4 124 B7R1.26 CC(C)(O)C1CC1 Y4733 [1,0,0,1,0,0|0,1,1]=4 125 B9R1.10 CC1(C)CC=C(Br)CC1 Y3535 [0,0,0,1,0,1|2,0,0]=4 126 B9R1.66 CC1(C)CC(=O)CCN1 1326AJ [0,1,0,1,0,0|1,0,0]=3 127 B9R1.66 CC1(C)COCC(=O)N1 Z9377 [0,1,0,1,0,0|1,1,0]=4 128 B9R2.143 O=C(O)C1CC12CC2 8844AA [0,0,0,2,0,0|2,0,0]=4 129 B5R0.5 C=C(C)C(C)C 5230AL [1,0,0,0,1,0|1,0,0]=3 130 B5R0.5 CC(=O)C(C)F 0085AF [1,0,0,0,1,0|1,0,0]=3 131 B5R0.5 CC(=S)N(C)C 3685AL [1,0,0,0,1,0|1,1,0]=4 132 B5R0.5 CC(O)C(=O)O Y1768 [1,0,0,0,1,0|1,1,0]=4 133 B5R0.5 C[C@H](N)C(N)=O 7048AH [1,0,0,0,1,0|2,0,0]=4 134 B7R0.6 C=C(C)CCC(C)C 5371AL [1,0,0,0,0,1|1,0,0]=3 135 B7R0.6 CC(=O)CCN(C)C 8474AD [1,0,0,0,0,1|1,0,0]=3 136 B7R0.6 CC(=O)NN=C(C)C 3890AH [1,0,0,0,0,1|1,0,1]=4 137 B7R0.6 CC(=O)NNC(C)C 6165AB [1,0,0,0,0,1|1,0,0]=3 138 B7R0.6 CC(=O)\C=C\C(C)C 6802AL [1,0,0,0,0,1|0,0,1]=3 139 B7R0.6 CC(C)CCC(C)C 5381AL [1,0,0,0,0,1|1,0,1]=4 140 B7R0.6 CC(C)CNC(C)C 2335AE [1,0,0,0,0,1|1,0,1]=4 141 B9R0.56 CC(=O)OCC[N+](C)(C)C 7814AF [0,0,0,0,0,2|2,0,0]=4 142 B9R0.56 CC(=O)OCC[N+](C)(C)C X7331 [0,0,0,0,0,2|2,0,0]=4 143 B9R0.56 CC(=O)SCC[N+](C)(C)C 7815AF [0,0,0,0,0,2|2,0,0]=4