0 B8R0.23 CC(=O)C(=O)CC(C)C 6793AL [0,0,0,0,0,0|0,0,0]=0 1 B8R0.23 CC(=O)C(N)CC(C)C 5475AB [0,0,0,0,0,0|1,0,1]=2 2 B8R0.23 CC(=O)CC(=O)C(C)C 8868AE [0,0,0,0,0,0|2,0,2]=4 3 B8R0.23 CC(C)CC(=O)C(=O)O 2659AC [0,0,0,0,0,0|1,0,0]=1 4 B8R0.23 CC(C)CC(O)C(C)C 5374AL [0,0,0,0,0,0|1,0,3]=4 5 B8R0.23 CC(C)NC(=O)C(C)C 1083AF [0,0,0,0,0,0|2,0,1]=3 6 B8R0.23 CC(C)NC(=O)C(C)Cl 3092AE [0,0,0,0,0,0|2,0,1]=3 7 B8R0.23 CC(C)NC(=O)C(C)N 2921AD [0,0,0,0,0,0|2,0,1]=3 8 B8R0.23 CC(C)OC(=O)C(C)C 7796AF [0,0,0,0,0,0|2,0,1]=3 9 B7R0.2 CC(C)NC(=O)CBr 1764AC [1,0,0,0,0,0|2,0,1]=4 10 B7R0.2 CC(C)NC(=O)CN 6712AE [1,0,0,0,0,0|2,0,1]=4 11 B7R0.2 CC(O)CC(=O)NN 8247AD [1,0,0,0,0,0|3,0,0]=4 12 B7R0.2 CCC(C)CC(C)C 5322AL [1,0,0,0,0,0|1,0,2]=4 13 B7R0.2 CN(C)CC(=O)NN W6825 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.5 C=C(Br)C(=O)OCC Y5466 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.5 CCCC(=O)C(=O)O 5775AL [1,0,0,0,0,0|1,0,0]=2 16 B7R0.5 CCCC(=O)C(C)C 5712AL [1,0,0,0,0,0|1,0,1]=3 17 B7R0.6 C=C(C)CCC(C)C 5371AL [1,0,0,0,0,0|1,0,1]=3 18 B7R0.6 CC(=O)CCN(C)C 8474AD [1,0,0,0,0,0|1,0,1]=3 19 B7R0.6 CC(=O)NN=C(C)C 3890AH [1,0,0,0,0,0|2,0,1]=4 20 B7R0.6 CC(C)CCC(=O)O 9893AB [1,0,0,0,0,0|1,0,1]=3 21 B7R0.6 CC(C)CCC(C)Br 5483AJ [1,0,0,0,0,0|1,0,2]=4 22 B7R0.6 CC(C)CCC(C)C 5381AL [1,0,0,0,0,0|1,0,2]=4 23 B7R0.6 CC(C)NCC(N)=O V7257 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 2447AL [1,0,0,0,0,0|2,0,1]=4 25 B7R0.6 C[S+](C)CCC(=O)O 4030AL [1,0,0,0,0,0|2,0,1]=4 26 B9R0.10 CC(C)NC(=O)C(C)(C)N 1989AD [0,1,0,0,0,0|2,0,1]=4 27 B9R0.11 CC(C)CC(C)(O)C(=O)O 4614AB [0,1,0,0,0,0|1,0,2]=4 28 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O 0594AP [0,1,0,0,0,0|2,0,1]=4 29 B9R0.11 CC(C)C[C@](C)(N)C(=O)O 7059AH [0,1,0,0,0,0|2,0,1]=4 30 B9R0.23 CCC(Br)C(=O)NC(C)C 2965AE [0,1,0,0,0,0|2,0,1]=4 31 B9R0.39 CC(C)CC(CN)C(=O)O 1792AL [0,1,0,0,0,0|2,0,1]=4 32 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 0447AB [0,1,0,0,0,0|2,0,1]=4 33 B9R0.39 CC(C)C[C@H](CN)C(=O)O 0749AB [0,1,0,0,0,0|2,0,1]=4 34 B9R0.42 CCC(C)NC(=O)C(=O)O 9984AE [0,1,0,0,0,0|2,0,0]=3 35 B9R0.42 CCC(C)NC(=O)C(C)N 3093AD [0,1,0,0,0,0|2,0,1]=4 36 B9R0.57 CC(C)(C)CC(N)C(=O)O X5326 [0,1,0,0,0,0|2,0,1]=4 37 B9R0.57 CC(C)(C)CC(N)C(=O)O X8798 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.57 CC(N)C(=O)NC(C)(C)C 1117AD [0,1,0,0,0,0|2,0,1]=4 39 B9R0.57 C[C@@H](O)C(=O)OC(C)(C)C 2830AH [0,1,0,0,0,0|1,0,2]=4 40 B9R0.79 CC(C)C(N)C(=O)N(C)C 3254AD [0,1,0,0,0,0|2,0,0]=3 41 B9R1.35 CC(=O)N1CC[C@@H](N)C1 Z2268 [0,0,0,1,0,0|3,0,0]=4 42 B9R1.69 CC1CCC(C)C(=O)C1 5379AL [0,0,0,1,0,0|1,0,1]=3 43 B9R1.69 CC1CNC(=O)N(C)C1 3005AD [0,0,0,1,0,0|3,0,0]=4 44 B9R1.69 CN1CC(N)CCC1=O 2690AD [0,0,0,1,0,0|3,0,0]=4 45 B9R1.69 C[C@@H]1CN(C)C(=O)CN1 1466AA [0,0,0,1,0,0|3,0,0]=4 46 B9R1.112 CC(N)C(=O)NC1CC1 Z7308 [0,0,0,1,0,0|2,0,1]=4 47 B7R0.16 CC(=O)C(=O)C(C)Br Y2126 [0,0,0,0,1,0|1,0,0]=2 48 B7R0.16 CC(C)C(F)C(=O)O W3426 [0,0,0,0,1,0|2,0,1]=4 49 B7R0.16 CC(Cl)C(=O)N(C)C 7847AC [0,0,0,0,1,0|2,0,1]=4 50 B9R0.7 CC(C)CC[C@H](N)C(=O)O 7177AH [0,0,0,0,0,1|2,0,1]=4 51 B9R0.7 CC(C)CNC(=O)C(=O)O 9215AE [0,0,0,0,0,1|1,0,0]=2 52 B9R0.53 CC(=O)CC(C)CC(C)C 0099AB [0,0,0,0,0,1|1,0,1]=3 53 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 5270AC [0,0,0,0,0,1|2,0,1]=4 54 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 5354AA [0,0,0,0,0,1|2,0,1]=4 55 B6R0.1 CCC(=O)CSC K829 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.1 CCCC(=O)SC 8847AJ [2,0,0,0,0,0|1,0,0]=3 57 B6R0.1 CNC(=O)CCN 4757AE [2,0,0,0,0,0|2,0,0]=4 58 B6R0.1 CNC(=O)CCO 8079AE [2,0,0,0,0,0|2,0,0]=4 59 B6R0.1 COC(=O)CCCl X6204 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.1 COCC(=O)OC J70196 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.2 CC(C)CC(C)C 7809AF [2,0,0,0,0,0|1,0,1]=4 62 B6R0.2 CC(C)CC(C)N I823 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.2 CN(C)CC(=O)[O-] 9593AA [2,0,0,0,0,0|1,0,1]=4 64 B6R0.2 C[C@H](Br)CC(=O)O V0016 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 C=C(C)CCCC 5699AL [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 C=CCCC(C)C 6791AL [2,0,0,0,0,0|0,0,2]=4 67 B6R0.4 CC(=O)NCCCl W8163 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.4 CC(=O)OCCCl 7237AF [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 CC(=O)SCCN 5884AD [2,0,0,0,0,0|2,0,0]=4 70 B6R0.4 CC(C)CCC=O Y1162 [2,0,0,0,0,0|0,0,1]=3 71 B6R0.4 CCCC=C(C)C 5704AL [2,0,0,0,0,0|1,0,0]=3 72 B6R0.4 CCCCC(=O)Br 7391AF [2,0,0,0,0,0|1,0,1]=4 73 B6R0.4 CCCCC(C)C 5734AL [2,0,0,0,0,0|0,0,2]=4 74 B6R0.4 COCCC(C)=O B939 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.4 C\C=C\CC(C)C 6798AL [2,0,0,0,0,0|0,0,0]=2 76 B6R0.3 CC(=O)C(=O)CCl 5581AE [2,0,0,0,0,0|1,0,0]=3 77 B6R0.3 CCC(=O)C(C)Br 5539AL [2,0,0,0,0,0|1,0,1]=4 78 B6R0.3 CCC(=O)C(C)S 5675AL [2,0,0,0,0,0|0,1,1]=4 79 B6R0.3 CCC(C)C(C)=O U423 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.3 CCC(S)C(C)=O 9471AJ [2,0,0,0,0,0|0,1,1]=4 81 B6R0.3 C\C=C(/C)C(C)=O 6105AL [2,0,0,0,0,0|1,0,1]=4 82 B8R0.2 CNC(=O)C(N)C(C)C 6354AD [1,1,0,0,0,0|1,0,0]=3 83 B8R0.2 COC(=O)C(=O)C(C)C 7036AJ [1,1,0,0,0,0|1,0,1]=4 84 B8R0.2 COC(=O)[C@H](N)[C@@H](C)O X4361 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.2 COC(=O)[C@H](O)C(C)C 9860AL [1,1,0,0,0,0|1,0,0]=3 86 B8R0.5 CC(C)NC(=O)CCN 9774AC [1,1,0,0,0,0|1,0,1]=4 87 B8R0.5 CCCC(=O)NC(C)C 4245AA [1,1,0,0,0,0|1,0,1]=4 88 B8R0.5 CCOC(=O)CC(C)Br 1536AC [1,1,0,0,0,0|1,0,1]=4 89 B8R0.5 CCOC(=O)CN(C)C 3848AB [1,1,0,0,0,0|1,0,1]=4 90 B8R0.5 CNCC(=O)NC(C)C 1017AD [1,1,0,0,0,0|1,0,1]=4 91 B8R0.5 CNCC(=O)NC(C)C 4697AE [1,1,0,0,0,0|1,0,1]=4 92 B8R0.19 CC[C@H](O)CC(=O)OC 5880AB [1,1,0,0,0,0|2,0,0]=4 93 B8R0.19 COC(=O)C[C@H](O)CO 5051AC [1,1,0,0,0,0|2,0,0]=4 94 B8R0.3 C=C(CCl)C(=O)OCC 5041AL [1,1,0,0,0,0|2,0,0]=4 95 B8R0.3 C=C(CO)C(=O)OCC X8486 [1,1,0,0,0,0|2,0,0]=4 96 B8R0.3 CCCC(=O)C(C)CC 7877AA [1,1,0,0,0,0|1,0,1]=4 97 B8R0.3 CCCC(N)C(=O)NC 1487AF [1,1,0,0,0,0|1,0,1]=4 98 B8R0.8 CCCCC(=O)C(C)C 5543AA [1,1,0,0,0,0|1,0,1]=4 99 B8R0.8 CCCCC(C)C(C)=O 1634AB [1,1,0,0,0,0|1,0,1]=4 100 B8R0.8 CCCNC(=O)C(=O)O 0106AF [1,1,0,0,0,0|1,0,0]=3 101 B8R0.8 CCCOC(=O)[C@H](C)O 7652AB [1,1,0,0,0,0|0,0,2]=4 102 B8R0.8 CN(C)C(=O)CCCCl 7775AD [1,1,0,0,0,0|2,0,0]=4 103 B8R0.9 CC(C)CNC(=O)CBr 4255AF [1,1,0,0,0,0|1,0,0]=3 104 B8R0.9 CC(C)CNC(=O)CN 5727AD [1,1,0,0,0,0|1,0,0]=3 105 B8R0.9 CCC(=O)CCC(C)C 7962AF [1,1,0,0,0,0|0,0,1]=3 106 B8R0.9 C\C(CCC(C)C)=N/O 6797AL [1,1,0,0,0,0|0,0,2]=4 107 B8R0.29 CC(C)(N)CCC(=O)O 0201AE [1,1,0,0,0,0|1,0,1]=4 108 B8R0.29 CC(C)(N)CNC(N)=O 1059AL [1,1,0,0,0,0|2,0,0]=4 109 B8R0.29 CC(C)CNS(C)(=O)=O 7559AH [1,1,0,0,0,0|2,0,0]=4 110 B8R0.27 CN(C)C(=O)C(C)(C)N 7179AC [0,1,0,0,1,0|2,0,0]=4 111 B10R0.12 CC(C)CNC(=O)C(C)(C)N 2252AD [0,1,0,0,0,1|1,0,1]=4 112 B10R0.93 CC(C)C(=O)CC(=O)C(C)C 6166AD [0,1,0,0,0,1|1,0,1]=4 113 B10R0.31 CC(=O)CC(=O)SC(C)(C)C 4069AH [0,1,0,0,0,1|1,0,0]=3 114 B10R0.32 CCOC(=O)C(=O)CC(C)C W4942 [0,2,0,0,0,0|0,0,0]=2 115 B10R0.32 CCOC(=O)C(N)CC(C)C 9238AD [0,2,0,0,0,0|1,0,1]=4 116 B10R0.67 CCC(C)(C)NC(=O)C(=O)O 7393AC [0,2,0,0,0,0|2,0,0]=4 117 B8R1.4 CC1CC(=O)CCN1 1072AC [1,0,0,1,0,0|1,0,1]=4 118 B8R1.4 CC1CC(=O)CCN1 6568AA [1,0,0,1,0,0|1,0,1]=4 119 B8R1.4 CN1CCC=C(Br)C1 2180AJ [1,0,0,1,0,0|2,0,0]=4 120 B8R1.4 CN1CCCC(=O)C1 9933AH [1,0,0,1,0,0|1,0,1]=4 121 B8R1.4 CN1CCCC(=O)C1 9934AH [1,0,0,1,0,0|1,0,1]=4 122 B8R1.4 CN1CCCC(=O)C1 W6919 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.4 O=C1C[C@@H](O)CCN1 W6428 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.51 CC1(C)CC(=O)CS1 3715AB [1,0,0,1,0,0|0,1,1]=4 125 B8R1.51 CC1(C)CCC(=O)C1 V4062 [1,0,0,1,0,0|0,0,1]=3 126 B8R1.51 CC1(C)CNC(=O)O1 2855AL [1,0,0,1,0,0|2,0,0]=4 127 B8R1.51 CC1(C)COC(=O)C1 2579AL [1,0,0,1,0,0|1,0,0]=3 128 B8R1.5 NC1CCCCC1=O 0726AC [1,0,0,1,0,0|1,0,1]=4 129 B8R1.5 NN1CCCCC1=O 3513AB [1,0,0,1,0,0|2,0,0]=4 130 B8R1.5 NN1CCCCC1=O Z4590 [1,0,0,1,0,0|2,0,0]=4 131 B8R1.5 O=C1CCCC=C1Br V6293 [1,0,0,1,0,0|1,0,1]=4 132 B8R1.5 O=C1CCCCC1Cl 7902AJ [1,0,0,1,0,0|1,0,1]=4 133 B8R1.5 O=C1NCCNC1=O 3615AD [1,0,0,1,0,0|2,0,0]=4 134 B8R1.54 CC(Br)C(=O)C1CC1 5469AJ [1,0,0,1,0,0|1,0,1]=4 135 B8R1.54 O=C(O)C(=O)C1CC1 Z4141 [1,0,0,1,0,0|1,0,0]=3 136 B8R1.3 CC1CNC(=O)CO1 6453AJ [1,0,0,1,0,0|2,0,0]=4 137 B8R1.3 CN1CCC(=O)CC1 A394 [1,0,0,1,0,0|1,0,1]=4 138 B8R1.3 NC1CCC(=O)NC1 7736AA [1,0,0,1,0,0|2,0,0]=4 139 B8R1.3 N[C@H]1CCC(=O)NC1 0353AC [1,0,0,1,0,0|2,0,0]=4 140 B8R1.3 O=C1CC[C@@H](O)CN1 X8626 [1,0,0,1,0,0|2,0,0]=4 141 B8R1.77 CC1(C)CC1C(N)=O 5881AD [1,0,0,1,0,0|1,0,1]=4 142 B8R1.50 CC1=C(Br)C(=O)CC1 1360AQ [0,0,0,1,1,0|1,0,1]=4 143 B8R1.50 CC1CCN(C)C1=O Y8129 [0,0,0,1,1,0|2,0,0]=4 144 B10R1.59 CC(C)C1NC(=O)OC1=O 6192AJ [0,0,0,1,0,1|1,0,0]=3 145 B10R1.59 CC(C)[C@@H]1NC(=O)OC1=O 1872AB [0,0,0,1,0,1|1,0,0]=3 146 B10R1.268 CC(=O)\C=C(\C)NC1CC1 Z9624 [0,0,0,1,0,1|2,0,0]=4 147 B10R1.329 CC1(C)CC(=O)CC(=O)N1 W6723 [0,0,0,1,0,1|1,0,0]=3 148 B10R1.560 CC1(C)CC(=O)C(C)(C)C1 1309AJ [0,1,0,1,0,0|1,0,1]=4 149 B10R1.33 CC1(C)CN(N=O)C(=O)O1 V4640 [0,1,0,1,0,0|2,0,0]=4 150 B10R1.176 CN1CCC(CN)CC1=O 2737AD [0,1,0,1,0,0|2,0,0]=4 151 B10R2.62 C12CCC(CC1)C(=O)C2 3163AL [0,0,0,2,0,0|1,0,1]=4 152 B8R0.28 CC(=O)CCOC(C)C 6552AL [1,0,0,0,0,1|0,0,1]=3 153 B8R0.28 CC(C)NCCC(N)=O 6779AD [1,0,0,0,0,1|1,0,1]=4 154 B8R0.28 CC(C)\C=C\CC(C)C 5417AL [1,0,0,0,0,1|1,0,1]=4