0 B8R0.1 CCCCC(=O)CCC 8758AB [0,0,0,0,0,0|0,0,2]=2 1 B8R0.1 CCCCC(Br)CCC 7975AF [0,0,0,0,0,0|1,0,3]=4 2 B8R0.1 CCCNC(=O)CC#N 4929AE [0,0,0,0,0,0|2,0,2]=4 3 B8R0.1 CCCNC(=O)CCN 2039AD [0,0,0,0,0,0|2,0,2]=4 4 B8R0.1 CCCNC(=O)CNC 2661AF [0,0,0,0,0,0|2,0,1]=3 5 B8R0.1 CCCNC(=O)CNC 8106AC [0,0,0,0,0,0|2,0,1]=3 6 B8R0.1 CNCC(=O)NCCO 2049AD [0,0,0,0,0,0|3,0,1]=4 7 B8R0.1 COCCC(=O)CC#N 3252AJ [0,0,0,0,0,0|2,0,2]=4 8 B8R0.1 C\C=C\C(=O)CCCC 5771AL [0,0,0,0,0,0|0,0,0]=0 9 B7R0.1 C=CCOCCCC 7029AL [1,0,0,0,0,0|1,0,2]=4 10 B7R0.1 CCC#CCCCC 7931AF [1,0,0,0,0,0|0,0,3]=4 11 B7R0.1 CCCC\C=C\CO 9204AL [1,0,0,0,0,0|1,0,1]=3 12 B7R0.1 CC\C=C\CCCC 9221AL [1,0,0,0,0,0|0,0,1]=2 13 B7R0.1 C\C=C/CCCCC 7427AL [1,0,0,0,0,0|0,0,1]=2 14 B7R0.1 C\C=C\CCCCC 7960AF [1,0,0,0,0,0|0,0,1]=2 15 B7R0.3 C=C(CC)CCCC 5608AL [1,0,0,0,0,0|1,0,1]=3 16 B7R0.3 C=CC(=O)NCCN 1689AB [1,0,0,0,0,0|2,0,0]=3 17 B7R0.3 C=CCOC(=O)C=C 7691AF [1,0,0,0,0,0|1,0,2]=4 18 B7R0.3 CCC(=O)NCCN 3366AF [1,0,0,0,0,0|2,0,1]=4 19 B7R0.3 CCCCC(C)CC 6251AE [1,0,0,0,0,0|1,0,2]=4 20 B7R0.3 CCCCC(O)CC 8762AB [1,0,0,0,0,0|0,0,3]=4 21 B7R0.3 CCCNC(=O)CN V6930 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.3 CCC\C=C(/C)CC 6104AL [1,0,0,0,0,0|1,0,2]=4 23 B7R0.3 CCNCC(=O)OC 2143AA [1,0,0,0,0,0|2,0,0]=3 24 B7R0.3 CCNCC(=O)OC 2988AC [1,0,0,0,0,0|2,0,0]=3 25 B7R0.3 CCOCC(=O)NN 2388AE [1,0,0,0,0,0|3,0,0]=4 26 B7R0.3 CNCCC(=O)NC 5845AE [1,0,0,0,0,0|2,0,0]=3 27 B7R0.3 COC(=N)CCCCl 2164AC [1,0,0,0,0,0|3,0,0]=4 28 B7R0.3 COC(=O)CCC=O W3030 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.3 COC(=O)CCCS X9990 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.3 C\C=C\CC(=O)OC 9761AJ [1,0,0,0,0,0|1,0,2]=4 31 B7R0.7 C=C=CC(=O)OCC 4330AD [1,0,0,0,0,0|1,0,2]=4 32 B7R0.7 C=COC(=O)\C=C\C E081 [1,0,0,0,0,0|1,0,2]=4 33 B7R0.7 CCNC(=O)CCN 1836AD [1,0,0,0,0,0|2,0,1]=4 34 B7R0.7 CCNC(=O)CNC 2852AF [1,0,0,0,0,0|2,0,1]=4 35 B7R0.7 CCOC(=O)CNC 5920AA [1,0,0,0,0,0|2,0,1]=4 36 B7R0.7 CCOC(=O)\C=C/Br 8650AJ [1,0,0,0,0,0|2,0,0]=3 37 B7R0.7 CCOC(=O)\C=C/I 7873AL [1,0,0,0,0,0|2,0,0]=3 38 B7R0.7 CCOC(=O)\C=C\[O-] 8763AB [1,0,0,0,0,0|2,0,0]=3 39 B7R0.7 CCSC(=O)SCC 7782AL [1,0,0,0,0,0|2,0,1]=4 40 B7R0.7 C\C=C\C(=O)N=C=S 6475AE [1,0,0,0,0,0|2,0,1]=4 41 B9R0.4 CCCOC(=O)\C=C(\C)N 2141AJ [0,1,0,0,0,0|1,0,0]=2 42 B9R0.5 C=CCCCC(=O)OCC 5392AE [0,1,0,0,0,0|1,0,2]=4 43 B9R0.5 CCCCNC(=O)CCN 2211AD [0,1,0,0,0,0|1,0,2]=4 44 B9R0.5 CCCCNC(=O)CNC 8713AD [0,1,0,0,0,0|1,0,1]=3 45 B9R0.5 CCCNCC(=O)OCC 0138AP [0,1,0,0,0,0|1,0,1]=3 46 B9R0.5 CCOC(=O)CNCCN V4614 [0,1,0,0,0,0|2,0,1]=4 47 B9R0.5 CNCC(=O)NCCCO 1886AD [0,1,0,0,0,0|2,0,1]=4 48 B9R0.34 CCC(C)NC(=O)CNC 1462AD [0,1,0,0,0,0|2,0,1]=4 49 B9R0.34 CCCC(=O)OC(C)CC 8954AL [0,1,0,0,0,0|1,0,2]=4 50 B9R0.34 CCOC(=O)CC(C)NC 8105AE [0,1,0,0,0,0|2,0,1]=4 51 B9R0.34 CCOC(=O)CC(O)CCl X6126 [0,1,0,0,0,0|2,0,1]=4 52 B9R0.34 CCOC(=O)C[C@H](O)CBr 6466AC [0,1,0,0,0,0|2,0,1]=4 53 B9R0.34 C\C=C\C(=O)OC(C)CC 7496AL [0,1,0,0,0,0|1,0,0]=2 54 B9R0.35 CCOC(=O)C(C)CNC 8720AC [0,1,0,0,0,0|2,0,1]=4 55 B9R0.48 CNCC(=O)NCC(C)C 2001AD [0,1,0,0,0,0|2,0,1]=4 56 B9R1.2 COC1CCCC(=O)C1 2324AJ [0,0,0,1,0,0|1,0,2]=4 57 B9R1.2 O=C1CC(CO)CCN1 5141AE [0,0,0,1,0,0|2,0,1]=4 58 B9R1.2 O=C1CCCC(CO)C1 3736AB [0,0,0,1,0,0|1,0,2]=4 59 B9R1.12 CCCCC1=CC=CO1 5552AL [0,0,0,1,0,0|0,0,2]=3 60 B9R1.12 CCCCC1=NN=CO1 6161AC [0,0,0,1,0,0|3,0,0]=4 61 B9R1.12 CNCCC1=CC=CS1 8340AC [0,0,0,1,0,0|1,1,1]=4 62 B9R1.12 NCCCC1=CC=CO1 3731AE [0,0,0,1,0,0|1,0,2]=4 63 B9R1.12 NCCCC1=CC=CS1 6482AE [0,0,0,1,0,0|1,1,1]=4 64 B9R1.12 OCCCC1=CSC=C1 5648AJ [0,0,0,1,0,0|3,0,0]=4 65 B9R1.15 CCC1COCCC1=O 2269AJ [0,0,0,1,0,0|1,0,2]=4 66 B9R1.15 CCN1CCNCC1=O Y9576 [0,0,0,1,0,0|2,0,1]=4 67 B9R1.15 O=CC1=C(Cl)CCCC1 Z2040 [0,0,0,1,0,0|2,0,0]=3 68 B9R1.15 O=CC1CCCCC1=O 0719AD [0,0,0,1,0,0|1,0,1]=3 69 B9R1.49 CN1CCCC(=O)CC1 W4017 [0,0,0,1,0,0|1,0,2]=4 70 B9R1.69 CC1CC(=O)CCC1O 4918AC [0,0,0,1,0,0|1,0,2]=4 71 B9R1.69 CC1CCC(=O)CC1C 2294AL [0,0,0,1,0,0|0,0,2]=3 72 B9R1.69 NC1CCC(=O)NC1=O 1594AB [0,0,0,1,0,0|3,0,0]=4 73 B9R1.69 N[C@H]1CCC(=O)NC1=O 9164AH [0,0,0,1,0,0|3,0,0]=4 74 B9R1.73 CCOC(=O)C1CCN1 1941AC [0,0,0,1,0,0|2,0,1]=4 75 B9R1.73 CCOC(=O)C1CCN1 8256AA [0,0,0,1,0,0|2,0,1]=4 76 B9R1.73 CCOC(=O)[C@@H]1CCN1 2353AC [0,0,0,1,0,0|2,0,1]=4 77 B9R1.183 CCOC(=O)C1CC1C 0688AB [0,0,0,1,0,0|1,0,1]=3 78 B6R0.6 C=CCC\C=C\C 4658AL [2,0,0,0,0,0|0,0,2]=4 79 B6R0.6 C=CCSCCC R577 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.6 C=COCCCN 0206AC [2,0,0,0,0,0|2,0,0]=4 81 B6R0.6 CC#CCCCC 5638AL [2,0,0,0,0,0|0,0,2]=4 82 B6R0.6 CCCCCSC 7567AF [2,0,0,0,0,0|1,0,1]=4 83 B6R0.6 CCCCOCC 7302AL [2,0,0,0,0,0|1,0,1]=4 84 B6R0.6 CCC\C=C/CO 7423AL [2,0,0,0,0,0|1,0,1]=4 85 B6R0.6 CC\C=C\CCC 9219AL [2,0,0,0,0,0|0,0,1]=3 86 B6R0.6 C\C=C/CCCC 7422AL [2,0,0,0,0,0|0,0,0]=2 87 B6R0.6 C\C=C/CCCCl 7455AL [2,0,0,0,0,0|1,0,0]=3 88 B6R0.6 C\C=C\CCCC 7780AF [2,0,0,0,0,0|0,0,0]=2 89 B6R0.6 C\C=C\SCCC U946 [2,0,0,0,0,0|1,0,0]=3 90 B6R0.1 C=CC(C)CCC 6092AL [2,0,0,0,0,0|1,0,1]=4 91 B6R0.1 CCC(=O)CSC K829 [2,0,0,0,0,0|1,0,1]=4 92 B6R0.1 CCCC(=O)SC 8847AJ [2,0,0,0,0,0|1,0,0]=3 93 B6R0.1 CNC(=O)CCN 4757AE [2,0,0,0,0,0|2,0,0]=4 94 B6R0.1 CNC(=O)CCO 8079AE [2,0,0,0,0,0|2,0,0]=4 95 B6R0.1 COC(=O)CCCl X6204 [2,0,0,0,0,0|2,0,0]=4 96 B6R0.1 COC(=O)\C=C\N 1217AQ [2,0,0,0,0,0|2,0,0]=4 97 B6R0.1 COCC(=O)OC J70196 [2,0,0,0,0,0|2,0,0]=4 98 B6R0.4 C=C(C)CCCC 5699AL [2,0,0,0,0,0|1,0,0]=3 99 B6R0.4 C=C(C)CCCO 2774AL [2,0,0,0,0,0|2,0,0]=4 100 B6R0.4 CC(=O)NCCCl W8163 [2,0,0,0,0,0|2,0,0]=4 101 B6R0.4 CC(=O)OCCCl 7237AF [2,0,0,0,0,0|2,0,0]=4 102 B6R0.4 CC(=O)SCCN 5884AD [2,0,0,0,0,0|2,0,0]=4 103 B6R0.4 CCCC=C(C)C 5704AL [2,0,0,0,0,0|1,0,1]=4 104 B6R0.4 CCCCC(=O)Br 7391AF [2,0,0,0,0,0|1,0,0]=3 105 B6R0.4 CCCCC(C)C 5734AL [2,0,0,0,0,0|1,0,1]=4 106 B6R0.4 CCCCC(C)Cl 5578AL [2,0,0,0,0,0|1,0,1]=4 107 B6R0.4 CCCCC(C)O 9467AB [2,0,0,0,0,0|0,0,2]=4 108 B6R0.4 CCNCC(=O)O X5133 [2,0,0,0,0,0|2,0,0]=4 109 B6R0.4 CNCCC(=O)O 5026AF [2,0,0,0,0,0|2,0,0]=4 110 B6R0.4 COCCC(C)=O B939 [2,0,0,0,0,0|1,0,0]=3 111 B6R0.4 NC(=O)CCCCl Y1653 [2,0,0,0,0,0|2,0,0]=4 112 B6R0.4 O=C(O)CCCS 7264AF [2,0,0,0,0,0|2,0,0]=4 113 B8R0.4 CCC\C=C/CCCC 7450AL [1,1,0,0,0,0|0,0,1]=3 114 B8R0.4 CC\C=C/CCCCO 7454AL [1,1,0,0,0,0|0,0,1]=3 115 B8R0.4 C\C=C\CCCCCC 9212AL [1,1,0,0,0,0|0,0,1]=3 116 B8R0.7 CCCC\C=C\C(=O)O 6400AD [1,1,0,0,0,0|1,0,0]=3 117 B8R0.3 CCCC(N)C(=O)NC 1487AF [1,1,0,0,0,0|1,0,0]=3 118 B8R0.3 CNCC(C)C(=O)OC Z2743 [1,1,0,0,0,0|2,0,0]=4 119 B8R0.8 CCCCC(=O)C(C)C 5543AA [1,1,0,0,0,0|0,0,1]=3 120 B8R0.8 CCCCC(C)C(C)=O 1634AB [1,1,0,0,0,0|1,0,1]=4 121 B8R0.8 CCCNC(=O)C(=O)O 0106AF [1,1,0,0,0,0|2,0,0]=4 122 B8R0.8 CCCOC(=O)[C@H](C)O 7652AB [1,1,0,0,0,0|1,0,1]=4 123 B8R0.8 CN(C)C(=O)CCCCl 7775AD [1,1,0,0,0,0|2,0,0]=4 124 B8R0.9 CCC(=O)CCC(C)=O 8738AA [1,1,0,0,0,0|0,0,2]=4 125 B8R0.9 CCC(=O)CCC(C)C 7962AF [1,1,0,0,0,0|0,0,1]=3 126 B8R0.19 CC[C@H](O)CC(=O)OC 5880AB [1,1,0,0,0,0|1,0,0]=3 127 B8R0.19 COC(=O)C[C@H](O)CO 5051AC [1,1,0,0,0,0|2,0,0]=4 128 B8R0.5 CCCC(=O)NC(C)C 4245AA [1,1,0,0,0,0|1,0,1]=4 129 B8R0.5 CCOC(=O)CC(C)Br 1536AC [1,1,0,0,0,0|1,0,1]=4 130 B8R0.5 COCC(=O)CC(C)=O W7487 [1,1,0,0,0,0|1,0,1]=4 131 B10R0.6 CCCCCC(=O)CC(C)=O 6753AE [0,2,0,0,0,0|0,0,1]=3 132 B10R0.18 CCCCC(=O)CC(=O)OC 5240AB [0,2,0,0,0,0|0,0,1]=3 133 B10R0.18 COCCC(=O)CC(=O)OC 9413AB [0,2,0,0,0,0|1,0,1]=4 134 B10R0.32 CCOC(=O)C(N)CC(C)C 9238AD [0,2,0,0,0,0|1,0,1]=4 135 B10R0.1 CCCNCCC(=O)NCC 7923AC [0,2,0,0,0,0|1,0,1]=4 136 B10R0.1 CCCNCCC(=O)OCC 0093AE [0,2,0,0,0,0|1,0,1]=4 137 B10R0.3 CCNC(=O)CCNC(C)C 7919AC [0,2,0,0,0,0|1,0,1]=4 138 B10R0.3 CCOC(=O)CNCC(C)C 4002AJ [0,2,0,0,0,0|1,0,1]=4 139 B10R0.3 CNCC(=O)NCCC(C)O 2343AD [0,2,0,0,0,0|1,0,1]=4 140 B10R0.19 CCCCN(C)C(=O)CNC 2298AD [0,2,0,0,0,0|1,0,1]=4 141 B10R0.83 CCCCOC(=O)[C@@H](O)CC X9834 [0,2,0,0,0,0|0,0,2]=4 142 B10R0.91 CCCCCC(=O)\C=C\C=O 1416AH [0,2,0,0,0,0|0,0,1]=3 143 B10R0.109 CCOC(=O)CCC(C)(F)F 0018AQ [0,2,0,0,0,0|1,0,1]=4 144 B8R1.2 NCC1=CCCCC1 3737AB [1,0,0,1,0,0|1,0,1]=4 145 B8R1.2 O=CC1=CCCOC1 Z4103 [1,0,0,1,0,0|2,0,0]=4 146 B8R1.8 CCCC1=CC=CO1 Z5525 [1,0,0,1,0,0|1,0,1]=4 147 B8R1.49 C1=CCCCCC=C1 7920AF [1,0,0,1,0,0|0,0,1]=3 148 B8R1.1 O=C1CC(CO)CN1 7314AE [1,0,0,1,0,0|2,0,0]=4 149 B8R1.1 O=C1CCC(CO)C1 W1896 [1,0,0,1,0,0|1,0,1]=4 150 B8R1.3 CC1CNC(=O)CO1 6453AJ [1,0,0,1,0,0|2,0,0]=4 151 B8R1.3 CN1CCC(=O)CC1 A394 [1,0,0,1,0,0|1,0,1]=4 152 B8R1.3 NC1CCC(=O)NC1 7736AA [1,0,0,1,0,0|2,0,0]=4 153 B8R1.3 N[C@H]1CCC(=O)NC1 0353AC [1,0,0,1,0,0|2,0,0]=4 154 B8R1.3 O=C1CC[C@@H](O)CN1 X8626 [1,0,0,1,0,0|2,0,0]=4 155 B8R1.38 COC(=O)C1CCN1 3825AJ [1,0,0,1,0,0|2,0,0]=4 156 B8R1.38 COC(=O)C1CCN1 6194AA [1,0,0,1,0,0|2,0,0]=4 157 B8R1.50 CC1=C(Br)C(=O)CC1 1360AQ [1,0,0,1,0,0|1,0,1]=4 158 B8R1.50 CC1=C(C)C(=O)NC1 2679AE [1,0,0,1,0,0|1,0,1]=4 159 B8R1.50 CN1C(=O)CCC1O 5649AB [1,0,0,1,0,0|2,0,0]=4 160 B8R1.4 CN1CCCC(=O)C1 9933AH [1,0,0,1,0,0|1,0,1]=4 161 B8R1.4 CN1CCCC(=O)C1 9934AH [1,0,0,1,0,0|1,0,1]=4 162 B8R1.4 CN1CCCC(=O)C1 W6919 [1,0,0,1,0,0|1,0,1]=4 163 B8R1.37 COCC(=O)C1CC1 8478AA [1,0,0,1,0,0|1,0,1]=4 164 B10R1.16 CC1=CSC(CCCN)=N1 8907AC [0,1,0,1,0,0|2,0,0]=4 165 B10R1.16 CCCCN1C=C[N+](C)=C1 1196AB [0,1,0,1,0,0|2,0,0]=4 166 B10R1.16 CCCCN1C=C[N+](C)=C1 4796AL [0,1,0,1,0,0|2,0,0]=4 167 B10R1.16 CCCCN1C=C[N+](C)=C1 4797AL [0,1,0,1,0,0|2,0,0]=4 168 B10R1.16 CCCCN1C=C[N+](C)=C1 Y2104 [0,1,0,1,0,0|2,0,0]=4 169 B10R1.16 CCNCC1=CC=C(C)O1 5879AD [0,1,0,1,0,0|1,0,1]=4 170 B10R1.18 O=C(O)C=C1CCCCC1 7798AA [0,1,0,1,0,0|2,0,0]=4 171 B10R1.130 CCCN1N=C(C)C=C1N 1315AE [0,1,0,1,0,0|2,0,0]=4 172 B10R1.266 CC(=O)CC(=O)C1CCC1 7579AC [0,1,0,1,0,0|0,0,1]=3 173 B10R1.268 CC(=O)\C=C(\C)NC1CC1 Z9624 [0,1,0,1,0,0|2,0,0]=4 174 B10R1.11 CCCC(N)C1=CC=CS1 4090AE [0,1,0,1,0,0|0,1,1]=4 175 B10R1.11 CCNC(=O)C1CCCN1 6332AE [0,1,0,1,0,0|1,0,1]=4 176 B10R1.11 CCOC(=O)C1CCCO1 M425 [0,1,0,1,0,0|1,0,1]=4 177 B10R1.11 CCOC(=O)C1CCOC1 6739AA [0,1,0,1,0,0|1,0,1]=4 178 B10R1.19 CCN1CCNCCC1=O 5544AD [0,1,0,1,0,0|1,0,1]=4 179 B10R1.21 CNCCCC1=CC=CO1 5597AD [0,1,0,1,0,0|0,0,2]=4 180 B10R1.78 O=C1CCCCCCCC1 3914AB [0,1,0,1,0,0|0,0,2]=4 181 B10R1.135 CCOC(=O)C1CC1CO 1740AJ [0,1,0,1,0,0|1,0,1]=4 182 B10R1.137 CCOC(=O)CC1CCC1 4959AB [0,1,0,1,0,0|1,0,1]=4 183 B10R1.137 CCOC(=O)CC1COC1 3606AA [0,1,0,1,0,0|1,0,1]=4 184 B10R1.197 CCN1CCNC(=O)CC1 4575AB [0,1,0,1,0,0|1,0,1]=4 185 B10R1.4 C=CCC1CCCCC1=O 7860AJ [0,1,0,1,0,0|0,0,2]=4 186 B10R1.4 NCCN1CCCCC1=O 2633AB [0,1,0,1,0,0|1,0,1]=4 187 B10R1.17 CCCCC1=CC=NC=C1 Y9365 [0,1,0,1,0,0|1,0,1]=4 188 B10R1.17 CCCCC1=NC=CC=C1 S413 [0,1,0,1,0,0|1,0,1]=4 189 B10R1.17 OCCCC1=CCC=CC1 X3903 [0,1,0,1,0,0|2,0,0]=4 190 B10R1.212 CCOC(=O)C(Br)C1CC1 X9405 [0,1,0,1,0,0|1,0,1]=4 191 B10R1.212 CCOC(=O)C(O)C1CC1 4037AJ [0,1,0,1,0,0|1,0,1]=4 192 B10R1.401 CCOC(=O)C1(Br)CCC1 4317AB [0,1,0,1,0,0|1,0,1]=4 193 B10R1.113 CC(C)C1CCCC(=O)C1 7920AD [0,1,0,1,0,0|0,0,2]=4 194 B10R2.62 C12CCC(CC1)C(=O)C2 3163AL [0,0,0,2,0,0|0,0,2]=4