0 B8R1.1 COC1=CC(=O)NC1 26246 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,0,0,0,0,0|1,0,2]=3 2 B8R1.1 O=C1CCC(CO)N1 21689 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.1 O=C1CCC(CO)O1 21691 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,0,0,0,0,0|2,0,0]=2 5 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,0,0,0,0,0|2,0,0]=2 6 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,0,0,0,0,0|1,0,0]=1 7 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,0,0,0,0,0|2,0,0]=2 8 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,0,0,0,0,0|2,0,0]=2 9 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,0,0,0,0,0|1,0,0]=1 10 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,0,0,0,0,0|3,0,0]=3 11 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,0,0,0,0,0|3,0,0]=3 12 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,0,0,0,0,0|3,0,0]=3 13 B8R1.1 O=C1OCC(CO)O1 36276 [0,0,0,0,0,0|2,0,0]=2 14 B7R1.1 BrCC1CCCC1 3104 [1,0,0,0,0,0|2,0,1]=4 15 B7R1.1 BrCC1CCCO1 6941 [1,0,0,0,0,0|1,0,1]=3 16 B7R1.1 BrCC1CCOC1 24395 [1,0,0,0,0,0|3,0,0]=4 17 B7R1.1 BrCC1OCCO1 31979 [1,0,0,0,0,0|2,0,1]=4 18 B7R1.1 CCC1=NCCO1 12821 [1,0,0,0,0,0|1,0,2]=4 19 B7R1.1 CCN1CCCC1 36488 [1,0,0,0,0,0|2,0,1]=4 20 B7R1.1 CNC1CCNC1 11207 [1,0,0,0,0,0|3,0,0]=4 21 B7R1.1 CNC1CCOC1 15123 [1,0,0,0,0,0|3,0,0]=4 22 B7R1.1 CNC1CCOC1 24384 [1,0,0,0,0,0|3,0,0]=4 23 B7R1.1 CN[C@@H]1CCNC1 11209 [1,0,0,0,0,0|3,0,0]=4 24 B7R1.1 CN[C@@H]1CCOC1 24382 [1,0,0,0,0,0|3,0,0]=4 25 B7R1.1 CN[C@@H]1CCOC1 24386 [1,0,0,0,0,0|3,0,0]=4 26 B7R1.1 CN[C@H]1CCNC1 11208 [1,0,0,0,0,0|3,0,0]=4 27 B7R1.1 CN[C@H]1CCOC1 24380 [1,0,0,0,0,0|3,0,0]=4 28 B7R1.1 CN[C@H]1CCOC1 24385 [1,0,0,0,0,0|3,0,0]=4 29 B7R1.1 COC1CCNC1 19858 [1,0,0,0,0,0|3,0,0]=4 30 B7R1.1 CO[C@@H]1CCNC1 14802 [1,0,0,0,0,0|3,0,0]=4 31 B7R1.1 CO[C@H]1CCNC1 14801 [1,0,0,0,0,0|3,0,0]=4 32 B7R1.1 ClCC1CCCO1 7061 [1,0,0,0,0,0|1,0,1]=3 33 B7R1.1 ClCC1OCCO1 31981 [1,0,0,0,0,0|2,0,1]=4 34 B7R1.1 NCC1CCCO1 6998 [1,0,0,0,0,0|1,0,1]=3 35 B7R1.1 NCC1CCNC1 11185 [1,0,0,0,0,0|3,0,0]=4 36 B7R1.1 NC[C@@H]1CCCO1 14101 [1,0,0,0,0,0|1,0,1]=3 37 B7R1.1 NC[C@@H]1CCCO1 17261 [1,0,0,0,0,0|1,0,1]=3 38 B7R1.1 NC[C@@H]1CCNC1 11186 [1,0,0,0,0,0|3,0,0]=4 39 B7R1.1 NC[C@@H]1CCOC1 20493 [1,0,0,0,0,0|3,0,0]=4 40 B7R1.1 NC[C@H]1CCCN1 16320 [1,0,0,0,0,0|2,0,1]=4 41 B7R1.1 NC[C@H]1CCCO1 7001 [1,0,0,0,0,0|1,0,1]=3 42 B7R1.1 NC[C@H]1CCNC1 11187 [1,0,0,0,0,0|3,0,0]=4 43 B7R1.1 NC[C@H]1CCOC1 20502 [1,0,0,0,0,0|3,0,0]=4 44 B7R1.1 O=CC1CCCO1 27177 [1,0,0,0,0,0|1,0,2]=4 45 B7R1.1 OCC1CCCC1 3097 [1,0,0,0,0,0|2,0,1]=4 46 B7R1.1 OCC1CCCO1 7086 [1,0,0,0,0,0|1,0,1]=3 47 B7R1.1 OCC1CCNC1 15733 [1,0,0,0,0,0|3,0,0]=4 48 B7R1.1 OCC1CCNC1 15883 [1,0,0,0,0,0|3,0,0]=4 49 B7R1.1 OCC1CCOC1 20510 [1,0,0,0,0,0|3,0,0]=4 50 B7R1.1 OC[C@@H]1CCCN1 6910 [1,0,0,0,0,0|2,0,1]=4 51 B7R1.1 OC[C@@H]1CCCO1 26288 [1,0,0,0,0,0|1,0,1]=3 52 B7R1.1 OC[C@@H]1CCNC1 18724 [1,0,0,0,0,0|3,0,0]=4 53 B7R1.1 OC[C@H]1CCCN1 6912 [1,0,0,0,0,0|2,0,1]=4 54 B7R1.1 OC[C@H]1CCCO1 26287 [1,0,0,0,0,0|1,0,1]=3 55 B7R1.1 OC[C@H]1CCNC1 18723 [1,0,0,0,0,0|3,0,0]=4 56 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,0,0,0|1,0,1]=3 57 B7R1.2 CC1=CCC(=O)O1 16859 [1,0,0,0,0,0|0,0,2]=3 58 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,0,0,0|2,0,0]=3 59 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,0,0,0|1,0,0]=2 60 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,0,0,0|2,0,0]=3 61 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,0,0,0|0,0,0]=1 62 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,0,0,0|1,0,0]=2 63 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,0,0,0|1,0,0]=2 64 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,0,0,0|3,0,0]=4 65 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,0,0,0|3,0,0]=4 66 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,0,0,0|3,0,0]=4 67 B7R1.2 O=C1C=CC(O)O1 25366 [1,0,0,0,0,0|1,0,2]=4 68 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,0,0,0|3,0,0]=4 69 B7R1.2 O=C1CCC(=O)N1 13765 [1,0,0,0,0,0|2,0,1]=4 70 B7R1.2 O=C1CCC(=O)O1 21337 [1,0,0,0,0,0|1,0,1]=3 71 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,0,0,0|3,0,0]=4 72 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,0,0,0|3,0,0]=4 73 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,0,0,0|3,0,0]=4 74 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,0,0,0|3,0,0]=4 75 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,0,0,0|3,0,0]=4 76 B9R1.21 COC1CCC(OC)O1 6927 [0,1,0,0,0,0|1,0,2]=4 77 B9R1.21 OCC1CCC(CO)O1 18778 [0,1,0,0,0,0|1,0,2]=4 78 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,1,0,0,0,0|1,0,0]=2 79 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,1,0,0,0,0|1,0,0]=2 80 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,1,0,0,0,0|2,0,0]=3 81 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,1,0,0,0,0|2,0,0]=3 82 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,1,0,0,0,0|2,0,1]=4 83 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,1,0,0,0,0|2,0,1]=4 84 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,1,0,0,0,0|1,0,1]=3 85 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,1,0,0,0,0|2,0,1]=4 86 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,1,0,0,0,0|1,0,1]=3 87 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.2 CCC(=O)CC(C)=O 24813 [0,0,1,0,0,0|2,0,1]=4 89 B7R0.2 CCC(C)CC(=O)O 11272 [0,0,1,0,0,0|2,0,0]=3 90 B7R0.2 CCC(N)CC(=O)O 13448 [0,0,1,0,0,0|3,0,0]=4 91 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,0,1,0,0,0|2,0,0]=3 92 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,0,1,0,0,0|2,0,0]=3 93 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,0,1,0,0,0|2,0,1]=4 94 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,0,1,0,0,0|2,0,1]=4 95 B7R0.3 C=CCOC(=O)OC 26330 [0,0,1,0,0,0|1,0,2]=4 96 B7R0.3 COC(=O)CCC=O 29717 [0,0,1,0,0,0|1,0,2]=4 97 B7R0.4 C#CCCCC(=O)O 35033 [0,0,1,0,0,0|0,0,2]=3 98 B7R0.4 C=CCNCC(=O)O 22903 [0,0,1,0,0,0|1,0,2]=4 99 B7R0.4 CC(=O)CCCCCl 29051 [0,0,1,0,0,0|2,0,0]=3 100 B7R0.4 CCCCCB(O)O 27260 [0,0,1,0,0,0|1,0,1]=3 101 B7R0.4 CCCCCC(=O)Cl 21359 [0,0,1,0,0,0|1,0,0]=2 102 B7R0.4 CCCCCC(C)O 3094 [0,0,1,0,0,0|1,0,1]=3 103 B7R0.4 CCCCC[C@@H](C)O 6739 [0,0,1,0,0,0|1,0,1]=3 104 B7R0.4 CCCCC[C@H](C)O 6736 [0,0,1,0,0,0|1,0,1]=3 105 B7R0.4 CCC\C=C\C(C)=O 18920 [0,0,1,0,0,0|1,0,2]=4 106 B7R0.4 CCO\C=C\C(=O)O 20958 [0,0,1,0,0,0|1,0,2]=4 107 B7R0.4 COCCOC(=O)Cl 12774 [0,0,1,0,0,0|3,0,0]=4 108 B7R0.4 NCCCCC(=O)O 18964 [0,0,1,0,0,0|1,0,0]=2 109 B7R0.4 NCCCCC(=O)O 31880 [0,0,1,0,0,0|1,0,0]=2 110 B7R0.4 O=C(Cl)CCCCBr 36169 [0,0,1,0,0,0|2,0,0]=3 111 B7R0.4 O=C(Cl)CCCCCl 10919 [0,0,1,0,0,0|2,0,0]=3 112 B7R0.4 O=C(O)CCCCBr 3843 [0,0,1,0,0,0|1,0,0]=2 113 B9R2.39 O=C1N[C@H]2C=C[C@@H]1C2 35281 [0,0,0,1,0,0|1,0,2]=4 114 B9R2.39 OC1CC2CCC1C2 21607 [0,0,0,1,0,0|1,0,2]=4 115 B9R2.39 O[C@@H]1C[C@H]2CC[C@@H]1C2 21608 [0,0,0,1,0,0|1,0,2]=4 116 B9R2.68 C1CC2CNCC1O2 24142 [0,0,0,1,0,0|2,0,1]=4 117 B9R2.110 OC12CCC(CC1)C2 21609 [0,0,0,1,0,0|1,0,2]=4 118 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,0,0,1,0,0|1,0,0]=2 119 B9R1.1 CCN1CCC(=O)CC1 6784 [0,0,0,0,0,1|2,0,0]=3 120 B9R1.1 O=C1CCC(CO)CC1 20341 [0,0,0,0,0,1|2,0,0]=3 121 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,0,0,0,0,1|2,0,1]=4 122 B6R0.1 C#CC(=O)OCC 4070 [1,0,1,0,0,0|0,0,2]=4 123 B6R0.1 C=CC(=O)OCC 24719 [1,0,1,0,0,0|0,0,2]=4 124 B6R0.1 CCC(C)CCO 35939 [1,0,1,0,0,0|1,0,1]=4 125 B6R0.1 CCOC(=N)CCl 44863 [1,0,1,0,0,0|2,0,0]=4 126 B6R0.1 CCOC(=O)C#N 26282 [1,0,1,0,0,0|1,0,1]=4 127 B6R0.1 CCOC(=O)C=O 27307 [1,0,1,0,0,0|1,0,1]=4 128 B6R0.1 CCOC(=O)CF 23757 [1,0,1,0,0,0|1,0,0]=3 129 B6R0.1 CCOC(=O)CN 10926 [1,0,1,0,0,0|1,0,0]=3 130 B6R0.1 CCOC(=O)NO 12451 [1,0,1,0,0,0|2,0,0]=4 131 B6R0.1 CNCC(=O)OC 10901 [1,0,1,0,0,0|2,0,0]=4 132 B6R0.1 COC(=O)CCBr 19970 [1,0,1,0,0,0|2,0,0]=4 133 B6R0.1 COC(=O)CCN 10900 [1,0,1,0,0,0|2,0,0]=4 134 B6R0.1 O=C(CBr)CCBr 35308 [1,0,1,0,0,0|2,0,0]=4 135 B6R0.1 OCC[C@@H](O)CO 29018 [1,0,1,0,0,0|1,0,1]=4 136 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [1,0,1,0,0,0|2,0,0]=4 137 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,0,1,0,0,0|2,0,0]=4 138 B6R0.4 C#CCCC(=O)O 32190 [1,0,1,0,0,0|0,0,2]=4 139 B6R0.4 C=CCCC(=O)O 20009 [1,0,1,0,0,0|0,0,2]=4 140 B6R0.4 CC(=O)CCCCl 17207 [1,0,1,0,0,0|2,0,0]=4 141 B6R0.4 CC(=O)NCCN 19141 [1,0,1,0,0,0|2,0,0]=4 142 B6R0.4 CC(=O)OCCBr 19081 [1,0,1,0,0,0|1,0,0]=3 143 B6R0.4 CCCCB(O)O 1765 [1,0,1,0,0,0|1,0,1]=4 144 B6R0.4 CCCCC(=O)Cl 21358 [1,0,1,0,0,0|1,0,0]=3 145 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,1,0,0,0|0,0,1]=3 146 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,1,0,0,0|1,0,1]=4 147 B6R0.4 CCCC[C@H](C)O 6732 [1,0,1,0,0,0|1,0,1]=4 148 B6R0.4 CCNCC(=O)O 23122 [1,0,1,0,0,0|1,0,0]=3 149 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,1,0,0,0|1,0,1]=4 150 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,1,0,0,0|2,0,0]=4 151 B6R0.4 O=C(O)CCCBr 3754 [1,0,1,0,0,0|1,0,0]=3 152 B6R0.4 O=C(O)CCCS 36247 [1,0,1,0,0,0|1,0,0]=3 153 B6R0.6 C#CCCCCC 13058 [1,0,1,0,0,0|1,0,1]=4 154 B6R0.6 CCCCCC=O 3077 [1,0,1,0,0,0|0,0,0]=2 155 B6R0.6 CCCCCCBr 3776 [1,0,1,0,0,0|1,0,1]=4 156 B6R0.6 CCCCCCI 3945 [1,0,1,0,0,0|1,0,1]=4 157 B6R0.6 CCCCNCC 10254 [1,0,1,0,0,0|2,0,0]=4 158 B6R0.6 CCCCOCC 12525 [1,0,1,0,0,0|2,0,0]=4 159 B6R0.6 CCCOCCCl 14348 [1,0,1,0,0,0|1,0,1]=4 160 B6R0.6 CCC\C=C\CO 18917 [1,0,1,0,0,0|2,0,0]=4 161 B6R0.6 CCOCCCO 1937 [1,0,1,0,0,0|1,0,1]=4 162 B6R0.6 COCCCCO 1938 [1,0,1,0,0,0|1,0,1]=4 163 B6R0.6 O=CCCCCCl 27418 [1,0,1,0,0,0|1,0,0]=3 164 B6R0.6 OCCCCCBr 22989 [1,0,1,0,0,0|1,0,1]=4 165 B6R1.2 BrC1=CCCC1 29715 [2,0,0,0,0,0|2,0,0]=4 166 B6R1.2 CC1=NCCC1 9412 [2,0,0,0,0,0|2,0,0]=4 167 B6R1.2 CC1CCCN1 11112 [2,0,0,0,0,0|1,0,1]=4 168 B6R1.2 CC1CCCN1 9410 [2,0,0,0,0,0|1,0,1]=4 169 B6R1.2 CC1CCCO1 10841 [2,0,0,0,0,0|0,0,1]=3 170 B6R1.2 CC1CCCS1 12832 [2,0,0,0,0,0|0,1,1]=4 171 B6R1.2 CC1CCNC1 19859 [2,0,0,0,0,0|2,0,0]=4 172 B6R1.2 C[C@@H]1CCCN1 11117 [2,0,0,0,0,0|1,0,1]=4 173 B6R1.2 C[C@@H]1CCCN1 15593 [2,0,0,0,0,0|1,0,1]=4 174 B6R1.2 C[C@H]1CCCN1 11115 [2,0,0,0,0,0|1,0,1]=4 175 B6R1.2 C[C@H]1CCCN1 15594 [2,0,0,0,0,0|1,0,1]=4 176 B6R1.2 NC1=NCCC1 32058 [2,0,0,0,0,0|2,0,0]=4 177 B6R1.2 O=C1C=CCC1 9803 [2,0,0,0,0,0|1,0,1]=4 178 B6R1.2 O=C1CCCC1 30304 [2,0,0,0,0,0|1,0,0]=3 179 B6R1.2 O=C1CCCN1 19110 [2,0,0,0,0,0|1,0,0]=3 180 B6R1.2 O=C1CCNC1 21931 [2,0,0,0,0,0|2,0,0]=4 181 B6R1.2 O=C1CCOC1 15127 [2,0,0,0,0,0|2,0,0]=4 182 B6R1.2 O=C1CCSC1 5575 [2,0,0,0,0,0|2,0,0]=4 183 B6R1.2 O=C1CNCN1 23395 [2,0,0,0,0,0|2,0,0]=4 184 B6R1.2 O=C1NCCO1 8624 [2,0,0,0,0,0|1,0,0]=3 185 B6R1.2 O=C1NCCS1 14582 [2,0,0,0,0,0|1,1,0]=4 186 B6R1.2 O=S1CCCC1 12544 [2,0,0,0,0,0|2,0,0]=4 187 B6R1.2 O=S1OCCO1 1901 [2,0,0,0,0,0|2,0,0]=4 188 B6R1.2 S=C1CCCN1 20272 [2,0,0,0,0,0|1,1,0]=4 189 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,1,1,0,0,0|2,0,0]=4 190 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,1,1,0,0,0|2,0,0]=4 191 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,1,1,0,0,0|2,0,0]=4 192 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,1,1,0,0,0|2,0,0]=4 193 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,1,1,0,0,0|2,0,0]=4 194 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,1,1,0,0,0|2,0,0]=4 195 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,1,1,0,0,0|1,0,1]=4 196 B8R0.5 COCC(C)OC(C)=O 4049 [0,1,1,0,0,0|0,0,0]=2 197 B8R0.16 COC(CC(C)=O)OC 13759 [0,1,1,0,0,0|2,0,0]=4 198 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,1,1,0,0,0|2,0,0]=4 199 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,1,1,0,0,0|2,0,0]=4 200 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,1,1,0,0,0|1,0,1]=4 201 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,1,1,0,0,0|1,0,1]=4 202 B8R0.1 CCOC(=O)CCCBr 3949 [0,1,1,0,0,0|2,0,0]=4 203 B8R0.1 CCOC(=O)CCCI 35852 [0,1,1,0,0,0|2,0,0]=4 204 B8R0.1 CCOC(=O)NCCCl 23479 [0,1,1,0,0,0|2,0,0]=4 205 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,1,1,0,0,0|2,0,0]=4 206 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,1,1,0,0,0|2,0,0]=4 207 B8R0.3 O=CC[C@@H](O)[C@@H](O)CO 23084 [0,1,1,0,0,0|1,0,0]=3 208 B8R0.3 O=CC[C@H](O)[C@H](O)CO 14148 [0,1,1,0,0,0|1,0,0]=3 209 B8R0.6 C=CC(=O)OCCCC 21089 [0,1,1,0,0,0|0,0,2]=4 210 B8R0.6 CCCSCC(=O)OC 28955 [0,1,1,0,0,0|1,1,0]=4 211 B8R0.6 COC(=O)CCCCN 31883 [0,1,1,0,0,0|2,0,0]=4 212 B8R0.8 C=C(C)C(=O)OCCCl 35876 [0,1,1,0,0,0|1,0,1]=4 213 B8R0.8 C=C(C)C(=O)OCCO 35748 [0,1,1,0,0,0|1,0,1]=4 214 B8R0.7 CC(=O)OCCCCCl 13100 [0,1,1,0,0,0|2,0,0]=4 215 B8R0.7 CCCCCCB(O)O 29486 [0,1,1,0,0,0|1,0,1]=4 216 B8R0.7 CCCCCCC(C)=O 26418 [0,1,1,0,0,0|1,0,0]=3 217 B8R0.7 CCCCCCC(C)O 21480 [0,1,1,0,0,0|1,0,1]=4 218 B8R0.7 CCCCCC[C@@H](C)O 6072 [0,1,1,0,0,0|1,0,1]=4 219 B8R0.7 CCCCCC[C@H](C)O 17259 [0,1,1,0,0,0|1,0,1]=4 220 B8R0.7 CCCCCC[C@H](C)O 6073 [0,1,1,0,0,0|1,0,1]=4 221 B8R0.7 COCCOCC(=O)Cl 36078 [0,1,1,0,0,0|2,0,0]=4 222 B8R0.7 COCCOCC(=O)O 31986 [0,1,1,0,0,0|1,0,0]=3 223 B8R0.7 NCCCCCC(=O)O 35821 [0,1,1,0,0,0|0,0,0]=2 224 B8R0.7 O=C(O)CCCCCBr 3777 [0,1,1,0,0,0|0,0,0]=2 225 B8R0.21 CCCCCS(=O)(=O)[O-] 25498 [0,1,1,0,0,0|1,0,1]=4 226 B8R0.21 O=S(=O)(O)CCCCO 32076 [0,1,1,0,0,0|2,0,0]=4 227 B8R0.28 CC(C)CCCC(=O)O 36049 [0,1,1,0,0,0|0,0,0]=2 228 B8R0.28 CN(C)CCCC(=O)O 35953 [0,1,1,0,0,0|1,0,0]=3 229 B8R0.28 O=C(O)CCCC(=O)O 18989 [0,1,1,0,0,0|1,0,1]=4 230 B8R0.22 CCOC(CC)OCC 32331 [0,1,1,0,0,0|1,0,1]=4 231 B8R1.8 BrCCC1OCCO1 35931 [1,1,0,0,0,0|1,0,1]=4 232 B8R1.8 COCC1CCCN1 23933 [1,1,0,0,0,0|1,0,1]=4 233 B8R1.8 COC[C@@H]1CCCN1 18171 [1,1,0,0,0,0|1,0,1]=4 234 B8R1.8 COC[C@H]1CCCN1 8186 [1,1,0,0,0,0|1,0,1]=4 235 B8R1.8 NCCC1OCCO1 16803 [1,1,0,0,0,0|1,0,1]=4 236 B8R1.8 NCC[C@H]1CCCN1 20494 [1,1,0,0,0,0|1,0,1]=4 237 B8R1.18 CC1CC(=O)N(C)C1 24945 [1,1,0,0,0,0|2,0,0]=4 238 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [1,1,0,0,0,0|1,0,1]=4 239 B8R1.51 CC1(C)CCC(=O)N1 22248 [1,1,0,0,0,0|1,0,0]=3 240 B8R1.51 CC1(C)CCC(=O)O1 25722 [1,1,0,0,0,0|0,0,0]=2 241 B8R1.51 CC1(C)CNC(=O)C1 25550 [1,1,0,0,0,0|2,0,0]=4 242 B8R1.51 CC1(C)CNC(=O)N1 34122 [1,1,0,0,0,0|2,0,0]=4 243 B8R1.51 CC1(C)OCC(=O)O1 21008 [1,1,0,0,0,0|1,0,0]=3 244 B10R1.1 CCCC1CCC(=O)CC1 14023 [0,1,0,0,0,1|1,0,0]=3 245 B10R1.1 CCCN1CCC(=O)CC1 2038 [0,1,0,0,0,1|2,0,0]=4 246 B10R1.13 CC(C)N1CCC(=O)CC1 8897 [0,1,0,0,0,1|2,0,0]=4 247 B10R1.2 CCN1CCNC(=O)C1=O 8572 [0,1,0,0,0,1|2,0,0]=4 248 B10R1.14 COC(=O)C1CCC(=O)C1 15798 [0,2,0,0,0,0|1,0,1]=4 249 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 10949 [0,2,0,0,0,0|1,0,1]=4 250 B10R1.14 COC(=O)[C@H]1CCC(=O)N1 35210 [0,2,0,0,0,0|1,0,1]=4 251 B10R1.34 CCC1OC(=O)C(O)=C1C 9969 [0,2,0,0,0,0|0,0,2]=4 252 B10R1.34 O=C1O[C@H](CO)[C@@H](O)[C@H]1O 10775 [0,2,0,0,0,0|1,0,0]=3 253 B10R1.55 O=C1OCC(C(F)(F)F)O1 26992 [0,2,0,0,0,0|2,0,0]=4 254 B8R1.4 O=C1CCCC(=O)O1 36227 [0,0,1,1,0,0|1,0,1]=4 255 B8R1.2 OCC1CCC=CO1 9703 [0,0,1,1,0,0|2,0,0]=4 256 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,1,1,0,0|2,0,0]=4 257 B8R1.3 CN1CCC(O)CC1 2460 [0,0,1,1,0,0|2,0,0]=4 258 B8R1.3 N[C@H]1CC[C@@H](O)CC1 20492 [0,0,1,1,0,0|1,0,1]=4 259 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24009 [0,0,1,1,0,0|1,0,1]=4 260 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24394 [0,0,1,1,0,0|1,0,1]=4 261 B8R1.3 N[C@H]1CC[C@H](O)CC1 19763 [0,0,1,1,0,0|1,0,1]=4 262 B8R1.3 N[C@H]1CC[C@H](O)CC1 5726 [0,0,1,1,0,0|1,0,1]=4 263 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,1,1,0,0|0,0,2]=4 264 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,1,1,0,0|1,0,0]=3 265 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,1,1,0,0|1,0,0]=3 266 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,1,1,0,0|1,0,0]=3 267 B8R1.3 OC1CCC(O)CC1 10843 [0,0,1,1,0,0|0,0,2]=4 268 B8R1.3 O[C@H]1CC[C@H](O)CC1 24603 [0,0,1,1,0,0|0,0,2]=4 269 B8R1.5 CC1CCCCC1=O 15725 [0,0,1,1,0,0|1,0,0]=3 270 B8R1.5 CC1CCCCC1O 10840 [0,0,1,1,0,0|1,0,1]=4 271 B8R1.5 CC1CNCCC1=O 15830 [0,0,1,1,0,0|2,0,0]=4 272 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,0,1,1,0,0|2,0,0]=4 273 B8R1.5 O=C1CCCCC1Br 17636 [0,0,1,1,0,0|2,0,0]=4 274 B8R1.22 O=C1CCCCCC1 15555 [0,0,1,1,0,0|1,0,0]=3 275 B8R1.22 O=C1CCCCCN1 32271 [0,0,1,1,0,0|1,0,0]=3 276 B8R1.22 O=C1CCCCCO1 15924 [0,0,1,1,0,0|0,0,0]=2 277 B8R1.22 O=C1CCCNCC1 17662 [0,0,1,1,0,0|2,0,0]=4 278 B8R1.38 COC(=O)C1CCC1 23839 [0,0,1,1,0,0|2,0,0]=4 279 B8R1.72 CC1(O)CCCCC1 20381 [0,0,1,1,0,0|1,0,1]=4 280 B8R1.72 CC1(O)CCCCC1 26390 [0,0,1,1,0,0|1,0,1]=4 281 B8R2.34 C1=CC2CC1CN2 16199 [1,0,0,1,0,0|2,0,0]=4 282 B8R2.34 C1=CC2CC1CN2 24592 [1,0,0,1,0,0|2,0,0]=4 283 B8R2.34 C1=CC2CCC1C2 21060 [1,0,0,1,0,0|1,0,0]=3 284 B8R2.34 C1CC2CCC1C2 21603 [1,0,0,1,0,0|1,0,1]=4 285 B8R2.34 C1O[C@H]2CN[C@@H]1C2 35401 [1,0,0,1,0,0|1,0,1]=4 286 B10R2.335 O=C1CCC2(CC1)CC2 20286 [0,0,0,1,0,1|1,0,0]=3 287 B10R2.71 O=C1C[C@@H]2CC[C@H](C1)N2 17374 [0,0,0,1,0,1|1,0,0]=3 288 B10R2.534 O=C1CCCC2(CC2)N1 32188 [0,0,0,1,0,1|1,0,0]=3 289 B10R2.2 O=C1C[C@@H]2C=CC[C@@H]2O1 28174 [0,1,0,1,0,0|0,0,1]=3 290 B6R0.3 CC(CN)C(=O)O 21922 [0,0,1,0,1,0|2,0,0]=4 291 B6R0.3 CC(CN)C(=O)O 30383 [0,0,1,0,1,0|2,0,0]=4 292 B6R0.3 CCC(Br)C(=O)O 14564 [0,0,1,0,1,0|2,0,0]=4 293 B6R0.3 CCC(N)C(=O)O 27168 [0,0,1,0,1,0|2,0,0]=4 294 B6R0.3 CCN(C)C(=O)Cl 16066 [0,0,1,0,1,0|2,0,0]=4 295 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,0,1,0,1,0|2,0,0]=4 296 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,0,1,0,1,0|1,0,0]=3 297 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,0,1,0,1,0|2,0,0]=4 298 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,0,1,0,1,0|2,0,0]=4 299 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,0,1,0,1,0|2,0,0]=4 300 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,1,0,1,0|1,0,0]=3 301 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,1,0,1,0|1,0,0]=3 302 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,0,1,0,1,0|2,0,0]=4 303 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,0,1,0,1,0|2,0,0]=4 304 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,0,1,0,1,0|2,0,0]=4 305 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,0,1,0,1,0|2,0,0]=4 306 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,0,1,0,1,0|2,0,0]=4 307 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,0,1,0,1,0|2,0,0]=4 308 B6R0.3 CON(C)C(C)=O 12775 [0,0,1,0,1,0|2,0,0]=4 309 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,0,1,0,1,0|2,0,0]=4 310 B6R1.6 BrCC1CCC1 23272 [1,0,0,0,1,0|1,0,1]=4 311 B6R1.6 NCC1CCC1 21304 [1,0,0,0,1,0|1,0,1]=4 312 B6R1.6 OCC1CCC1 23465 [1,0,0,0,1,0|1,0,1]=4 313 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,0,1,0|2,0,0]=4