0 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,0,0,0|1,0,1]=2 1 B7R1.2 CC1=CC=C(Br)O1 36047 [0,0,0,0,0,0|1,0,3]=4 2 B7R1.2 CC1=CC=C(O)O1 22254 [0,0,0,0,0,0|0,0,4]=4 3 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,0,0,0|0,0,2]=2 4 B7R1.2 CC1=NOC(=O)N1 22560 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,0,0,0|2,0,0]=2 6 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,0,0,0|1,0,0]=1 7 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,0,0,0|2,0,0]=2 8 B7R1.2 CN1CCC(N)C1 15706 [0,0,0,0,0,0|3,0,1]=4 9 B7R1.2 CN1CCC(O)C1 14117 [0,0,0,0,0,0|2,0,2]=4 10 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,0,0,0,0,0|2,0,2]=4 11 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,0,0,0|0,0,0]=0 12 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,0,0,0|1,0,0]=1 13 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,0,0,0|1,0,0]=1 14 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,0,0,0|3,0,0]=3 15 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,0,0,0,0,0|2,0,2]=4 16 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,0,0,0,0,0|2,0,2]=4 17 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,0,0,0|3,0,0]=3 18 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,0,0,0,0,0|2,0,2]=4 19 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,0,0,0|3,0,0]=3 20 B7R1.2 O=C1C=C(O)CO1 21770 [0,0,0,0,0,0|3,0,1]=4 21 B7R1.2 O=C1C=CC(=O)O1 16845 [0,0,0,0,0,0|1,0,3]=4 22 B7R1.2 O=C1C=CC(O)C1 27265 [0,0,0,0,0,0|2,0,2]=4 23 B7R1.2 O=C1C=CC(O)O1 25366 [0,0,0,0,0,0|1,0,2]=3 24 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,0,0,0|3,0,0]=3 25 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,0,0,0|2,0,1]=3 26 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,0,0,0|1,0,1]=2 27 B7R1.2 O=C1CSC(=O)N1 17487 [0,0,0,0,0,0|3,0,1]=4 28 B7R1.2 O=C1CSC(=S)N1 15741 [0,0,0,0,0,0|3,0,1]=4 29 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,0,0,0|3,0,0]=3 30 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,0,0,0|3,0,0]=3 31 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,0,0,0|3,0,0]=3 32 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,0,0,0|3,0,0]=3 33 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,0,0,0|3,0,0]=3 34 B6R1.2 BrC1=CCCC1 29715 [1,0,0,0,0,0|2,0,0]=3 35 B6R1.2 BrC1CCOC1 26260 [1,0,0,0,0,0|3,0,0]=4 36 B6R1.2 CB1NCCO1 9360 [1,0,0,0,0,0|2,0,1]=4 37 B6R1.2 CC1=CC=CO1 11230 [1,0,0,0,0,0|0,0,3]=4 38 B6R1.2 CC1=NCCC1 9412 [1,0,0,0,0,0|2,0,0]=3 39 B6R1.2 CC1=NCCN1 10179 [1,0,0,0,0,0|3,0,0]=4 40 B6R1.2 CC1CCCN1 11112 [1,0,0,0,0,0|1,0,1]=3 41 B6R1.2 CC1CCCN1 9410 [1,0,0,0,0,0|1,0,1]=3 42 B6R1.2 CC1CCCO1 10841 [1,0,0,0,0,0|0,0,1]=2 43 B6R1.2 CC1CCCS1 12832 [1,0,0,0,0,0|0,1,1]=3 44 B6R1.2 CC1CCNC1 19859 [1,0,0,0,0,0|2,0,0]=3 45 B6R1.2 CN1CCCC1 11143 [1,0,0,0,0,0|2,0,1]=4 46 B6R1.2 C[C@@H]1CCCN1 11117 [1,0,0,0,0,0|1,0,1]=3 47 B6R1.2 C[C@@H]1CCCN1 15593 [1,0,0,0,0,0|1,0,1]=3 48 B6R1.2 C[C@H]1CCCN1 11115 [1,0,0,0,0,0|1,0,1]=3 49 B6R1.2 C[C@H]1CCCN1 15594 [1,0,0,0,0,0|1,0,1]=3 50 B6R1.2 F[C@H]1CCNC1 35776 [1,0,0,0,0,0|3,0,0]=4 51 B6R1.2 NC1=NCCC1 32058 [1,0,0,0,0,0|2,0,0]=3 52 B6R1.2 NC1=NCCS1 17230 [1,0,0,0,0,0|2,1,0]=4 53 B6R1.2 NC1CCNC1 20096 [1,0,0,0,0,0|3,0,0]=4 54 B6R1.2 NC1CCNC1 30371 [1,0,0,0,0,0|3,0,0]=4 55 B6R1.2 NC1CCNC1 9196 [1,0,0,0,0,0|3,0,0]=4 56 B6R1.2 NC1CCOC1 20203 [1,0,0,0,0,0|3,0,0]=4 57 B6R1.2 NC1CCOC1 24733 [1,0,0,0,0,0|3,0,0]=4 58 B6R1.2 NN1CCCC1 4032 [1,0,0,0,0,0|3,0,0]=4 59 B6R1.2 NN1CCCC1 9801 [1,0,0,0,0,0|3,0,0]=4 60 B6R1.2 N[C@@H]1CCNC1 5728 [1,0,0,0,0,0|3,0,0]=4 61 B6R1.2 N[C@@H]1CCNC1 5730 [1,0,0,0,0,0|3,0,0]=4 62 B6R1.2 N[C@@H]1CCOC1 12612 [1,0,0,0,0,0|3,0,0]=4 63 B6R1.2 N[C@@H]1CCOC1 15496 [1,0,0,0,0,0|3,0,0]=4 64 B6R1.2 N[C@H]1CCNC1 11156 [1,0,0,0,0,0|3,0,0]=4 65 B6R1.2 N[C@H]1CCNC1 5729 [1,0,0,0,0,0|3,0,0]=4 66 B6R1.2 N[C@H]1CCOC1 15126 [1,0,0,0,0,0|3,0,0]=4 67 B6R1.2 O=C1C=CCC1 9803 [1,0,0,0,0,0|1,0,1]=3 68 B6R1.2 O=C1C=CCN1 23871 [1,0,0,0,0,0|1,0,2]=4 69 B6R1.2 O=C1CC=CC1 12654 [1,0,0,0,0,0|1,0,2]=4 70 B6R1.2 O=C1CC=NN1 23623 [1,0,0,0,0,0|2,0,1]=4 71 B6R1.2 O=C1CCCC1 30304 [1,0,0,0,0,0|1,0,0]=2 72 B6R1.2 O=C1CCCN1 19110 [1,0,0,0,0,0|1,0,0]=2 73 B6R1.2 O=C1CCNC1 21931 [1,0,0,0,0,0|2,0,0]=3 74 B6R1.2 O=C1CCOC1 15127 [1,0,0,0,0,0|2,0,0]=3 75 B6R1.2 O=C1CCSC1 5575 [1,0,0,0,0,0|2,0,0]=3 76 B6R1.2 O=C1CNCN1 23395 [1,0,0,0,0,0|2,0,0]=3 77 B6R1.2 O=C1NCCO1 8624 [1,0,0,0,0,0|1,0,0]=2 78 B6R1.2 O=C1NCCS1 14582 [1,0,0,0,0,0|1,1,0]=3 79 B6R1.2 O=S1CCCC1 12544 [1,0,0,0,0,0|2,0,0]=3 80 B6R1.2 O=S1OCCO1 1901 [1,0,0,0,0,0|2,0,0]=3 81 B6R1.2 OC1=NNCC1 44776 [1,0,0,0,0,0|2,0,1]=4 82 B6R1.2 OC1CC=CC1 29044 [1,0,0,0,0,0|2,0,1]=4 83 B6R1.2 OC1CCCC1 20387 [1,0,0,0,0,0|1,0,2]=4 84 B6R1.2 OC1CCNC1 11118 [1,0,0,0,0,0|3,0,0]=4 85 B6R1.2 OC1CCNC1 17435 [1,0,0,0,0,0|3,0,0]=4 86 B6R1.2 O[C@@H]1CCNC1 7469 [1,0,0,0,0,0|3,0,0]=4 87 B6R1.2 O[C@@H]1CCOC1 11341 [1,0,0,0,0,0|3,0,0]=4 88 B6R1.2 O[C@@H]1CCOC1 7071 [1,0,0,0,0,0|3,0,0]=4 89 B6R1.2 O[C@H]1CCNC1 14064 [1,0,0,0,0,0|3,0,0]=4 90 B6R1.2 O[C@H]1CCNC1 15695 [1,0,0,0,0,0|3,0,0]=4 91 B6R1.2 O[C@H]1CCNC1 8981 [1,0,0,0,0,0|3,0,0]=4 92 B6R1.2 O[C@H]1CCOC1 16209 [1,0,0,0,0,0|3,0,0]=4 93 B6R1.2 S=C1CCCN1 20272 [1,0,0,0,0,0|1,1,0]=3 94 B6R1.2 S=C1NCCS1 14579 [1,0,0,0,0,0|1,2,0]=4 95 B8R1.1 CC1=CC=C(C=O)O1 9971 [0,1,0,0,0,0|0,0,3]=4 96 B8R1.1 COC1=CC(=O)NC1 26246 [0,1,0,0,0,0|2,0,1]=4 97 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,1,0,0,0,0|0,0,2]=3 98 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,0,0,0|1,0,0]=2 99 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,0,0,0|0,0,0]=1 100 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,0,0,0|1,0,0]=2 101 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,0,0,0|1,0,0]=2 102 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,0,0,0|0,0,0]=1 103 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,0,0,0|1,0,0]=2 104 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,0,0,0|1,0,0]=2 105 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,0,0,0|0,0,0]=1 106 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,0,0,0|2,0,0]=3 107 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,0,0,0|2,0,0]=3 108 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,0,0,0|2,0,0]=3 109 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,0,0,0|1,0,0]=2 110 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,1,0,0,0,0|1,0,2]=4 111 B8R1.18 CC1=NC(C)OC1C 8654 [0,1,0,0,0,0|3,0,0]=4 112 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,0,0,0|2,0,0]=3 113 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,0,0,0|1,0,1]=3 114 B8R1.18 O=C1CC(Br)C(=O)N1 2378 [0,1,0,0,0,0|2,0,1]=4 115 B8R1.18 O=C1CC(O)C(=O)N1 24503 [0,1,0,0,0,0|2,0,1]=4 116 B8R1.18 O=C1C[C@H](O)C(=O)N1 24502 [0,1,0,0,0,0|2,0,1]=4 117 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,0,0,0|2,0,1]=4 118 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,0,0,0|2,0,1]=4 119 B8R1.50 CC1CCN(C)C1=O 24944 [0,1,0,0,0,0|3,0,0]=4 120 B8R1.50 O=C1CCC(=O)N1Cl 13763 [0,1,0,0,0,0|2,0,1]=4 121 B8R1.50 O=C1CCC(=O)N1I 12908 [0,1,0,0,0,0|2,0,1]=4 122 B8R1.50 O=C1CCC(=O)N1O 10972 [0,1,0,0,0,0|2,0,1]=4 123 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,0,0,0|3,0,0]=4 124 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,1,0,0,0,0|1,0,0]=2 125 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,1,0,0,0,0|0,0,0]=1 126 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,1,0,0,0,0|2,0,0]=3 127 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,1,0,0,0,0|2,0,0]=3 128 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,1,0,0,0,0|1,0,0]=2 129 B8R1.51 CC1=NC(C)(C)CO1 24351 [0,1,0,0,0,0|3,0,0]=4 130 B6R0.1 C#CC(=O)OCC 4070 [0,0,1,0,0,0|0,0,2]=3 131 B6R0.1 C=CC(=O)OCC 24719 [0,0,1,0,0,0|0,0,2]=3 132 B6R0.1 CC#CC(=O)OC 12783 [0,0,1,0,0,0|2,0,1]=4 133 B6R0.1 CCC(C)CCO 35939 [0,0,1,0,0,0|1,0,2]=4 134 B6R0.1 CCOC(=N)CCl 44863 [0,0,1,0,0,0|2,0,0]=3 135 B6R0.1 CCOC(=O)C#N 26282 [0,0,1,0,0,0|1,0,1]=3 136 B6R0.1 CCOC(=O)C=O 27307 [0,0,1,0,0,0|1,0,1]=3 137 B6R0.1 CCOC(=O)CF 23757 [0,0,1,0,0,0|1,0,0]=2 138 B6R0.1 CCOC(=O)CN 10926 [0,0,1,0,0,0|1,0,0]=2 139 B6R0.1 CCOC(=O)NO 12451 [0,0,1,0,0,0|2,0,0]=3 140 B6R0.1 CNCC(=O)OC 10901 [0,0,1,0,0,0|3,0,0]=4 141 B6R0.1 COC(=O)CCBr 19970 [0,0,1,0,0,0|3,0,0]=4 142 B6R0.1 COC(=O)CCN 10900 [0,0,1,0,0,0|3,0,0]=4 143 B6R0.1 O=C(CBr)CCBr 35308 [0,0,1,0,0,0|3,0,0]=4 144 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,1,0,0,0|2,0,1]=4 145 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,1,0,0,0|2,0,1]=4 146 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,1,0,0,0|2,0,1]=4 147 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,1,0,0,0|2,0,0]=3 148 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,0,1,0,0,0|2,0,1]=4 149 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,1,0,0,0|2,0,0]=3 150 B6R0.2 CC(O)CC(=O)O 13860 [0,0,1,0,0,0|3,0,0]=4 151 B6R0.2 CN(C)CC(=O)O 21520 [0,0,1,0,0,0|3,0,0]=4 152 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,1,0,0,0|3,0,0]=4 153 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,1,0,0,0|3,0,0]=4 154 B6R0.2 C[SiH](C)O[SiH](C)C 25434 [0,0,1,0,0,0|1,2,0]=4 155 B6R0.4 C#CCCC(=O)O 32190 [0,0,1,0,0,0|0,0,2]=3 156 B6R0.4 C=C(C)CNCC 10272 [0,0,1,0,0,0|3,0,0]=4 157 B6R0.4 C=CCCC(=O)O 20009 [0,0,1,0,0,0|0,0,2]=3 158 B6R0.4 CC(=O)CCCCl 17207 [0,0,1,0,0,0|2,0,0]=3 159 B6R0.4 CC(=O)NCCN 19141 [0,0,1,0,0,0|3,0,0]=4 160 B6R0.4 CC(=O)OCCBr 19081 [0,0,1,0,0,0|3,0,0]=4 161 B6R0.4 CC(Br)CCCBr 12546 [0,0,1,0,0,0|2,0,1]=4 162 B6R0.4 CCCCB(O)O 1765 [0,0,1,0,0,0|1,0,1]=3 163 B6R0.4 CCCCC(=O)Cl 21358 [0,0,1,0,0,0|1,0,0]=2 164 B6R0.4 CCCCC(=O)[O-] 27064 [0,0,1,0,0,0|0,0,1]=2 165 B6R0.4 CCCC[C@@H](C)N 6753 [0,0,1,0,0,0|2,0,1]=4 166 B6R0.4 CCCC[C@@H](C)O 6730 [0,0,1,0,0,0|1,0,1]=3 167 B6R0.4 CCCC[C@H](C)N 6750 [0,0,1,0,0,0|2,0,1]=4 168 B6R0.4 CCCC[C@H](C)O 6732 [0,0,1,0,0,0|1,0,1]=3 169 B6R0.4 CCNCC(=O)O 23122 [0,0,1,0,0,0|1,0,0]=2 170 B6R0.4 CC\C=C\C(C)=O 32068 [0,0,1,0,0,0|1,0,2]=4 171 B6R0.4 CNCCC(C)C 16229 [0,0,1,0,0,0|3,0,0]=4 172 B6R0.4 COCCC(O)Br 10478 [0,0,1,0,0,0|2,0,1]=4 173 B6R0.4 O=C(Cl)CCCCl 32347 [0,0,1,0,0,0|2,0,0]=3 174 B6R0.4 O=C(O)CCCBr 3754 [0,0,1,0,0,0|1,0,0]=2 175 B6R0.4 O=C(O)CCCS 36247 [0,0,1,0,0,0|1,0,0]=2 176 B8R2.34 C1CC2CCC1C2 21603 [0,0,0,1,0,0|2,0,1]=4 177 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,0,1,0|2,0,0]=3 178 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,0,0,1|2,0,0]=3 179 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,0,0,0,0,1|2,0,1]=4 180 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,0,0,1|2,0,1]=4 181 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,0,0,1|2,0,1]=4 182 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,0,0,1|2,0,0]=3 183 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,0,0,1|2,0,0]=3 184 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,0,0,1|2,0,0]=3 185 B8R1.4 CC1CCNC(C)C1 6757 [0,0,0,0,0,1|2,0,1]=4 186 B8R1.4 CC1CNCC(C)C1 7709 [0,0,0,0,0,1|2,0,1]=4 187 B8R1.4 CC1CNCC(C)N1 8571 [0,0,0,0,0,1|2,0,1]=4 188 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,0,0,1|2,0,0]=3 189 B8R1.4 C[C@@H]1CN(C)CCN1 35531 [0,0,0,0,0,1|3,0,0]=4 190 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 24849 [0,0,0,0,0,1|1,0,1]=3 191 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 35396 [0,0,0,0,0,1|1,0,1]=3 192 B8R1.4 C[C@H]1CCC[C@@H](C)N1 35553 [0,0,0,0,0,1|2,0,1]=4 193 B8R1.4 C[C@H]1CNC[C@@H](C)N1 35970 [0,0,0,0,0,1|2,0,1]=4 194 B8R1.4 C[C@H]1CNC[C@@H](C)O1 16624 [0,0,0,0,0,1|1,0,1]=3 195 B8R1.4 NC1=CC(=O)CCC1 14449 [0,0,0,0,0,1|2,0,1]=4 196 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,0,0,1|2,0,0]=3 197 B8R1.4 O=C1CCCC(=O)C1 11104 [0,0,0,0,0,1|2,0,1]=4 198 B8R1.4 O=C1CCCC(=O)O1 36227 [0,0,0,0,0,1|1,0,1]=3 199 B8R1.4 O=C1CCNC(=O)C1 22543 [0,0,0,0,0,1|2,0,1]=4 200 B8R1.4 O=C1CCNC(=O)N1 35825 [0,0,0,0,0,1|2,0,1]=4 201 B8R1.4 O=C1CNCC(=O)N1 22665 [0,0,0,0,0,1|2,0,1]=4 202 B8R1.4 O=C1COCC(=O)C1 23922 [0,0,0,0,0,1|2,0,1]=4 203 B8R1.4 O=C1COCC(=O)O1 24329 [0,0,0,0,0,1|1,0,1]=3 204 B5R0.1 C#CCC(C)O 26123 [1,0,1,0,0,0|0,0,2]=4 205 B5R0.1 CC#CC(=O)O 16226 [1,0,1,0,0,0|0,0,2]=4 206 B5R0.1 CC(=O)NCO 11062 [1,0,1,0,0,0|2,0,0]=4 207 B5R0.1 CC(Br)CCBr 3866 [1,0,1,0,0,0|2,0,0]=4 208 B5R0.1 CC(C)=CC=O 3075 [1,0,1,0,0,0|1,0,1]=4 209 B5R0.1 CC(C)CCI 3950 [1,0,1,0,0,0|2,0,0]=4 210 B5R0.1 CC(N)CCO 29198 [1,0,1,0,0,0|1,0,1]=4 211 B5R0.1 CCCB(O)O 6019 [1,0,1,0,0,0|1,0,1]=4 212 B5R0.1 CCCC(=N)N 16315 [1,0,1,0,0,0|2,0,0]=4 213 B5R0.1 CCCC(=O)Cl 13241 [1,0,1,0,0,0|1,0,0]=3 214 B5R0.1 CCCC(C)N 26317 [1,0,1,0,0,0|1,0,1]=4 215 B5R0.1 CCC[C@@H](C)O 6721 [1,0,1,0,0,0|0,0,1]=3 216 B5R0.1 CCC[C@H](C)O 6719 [1,0,1,0,0,0|0,0,1]=3 217 B5R0.1 CCNC(C)C 10283 [1,0,1,0,0,0|1,0,1]=4 218 B5R0.1 CCOC(=S)[S-] 36079 [1,0,1,0,0,0|1,1,0]=4 219 B5R0.1 CCOC(C)=N 2020 [1,0,1,0,0,0|1,0,0]=3 220 B5R0.1 CCSC(C)=S 12459 [1,0,1,0,0,0|0,2,0]=4 221 B5R0.1 CN(C)CC=O 26115 [1,0,1,0,0,0|2,0,0]=4 222 B5R0.1 CNCC(=O)O 10995 [1,0,1,0,0,0|1,0,0]=3 223 B5R0.1 COCC(C)O 1904 [1,0,1,0,0,0|1,0,1]=4 224 B5R0.1 COC[C@@H](C)O 6714 [1,0,1,0,0,0|1,0,1]=4 225 B5R0.1 COC[C@H](C)O 6715 [1,0,1,0,0,0|1,0,1]=4 226 B5R0.1 C[C@@H](O)CCO 6724 [1,0,1,0,0,0|0,0,1]=3 227 B5R0.1 C[C@H](O)CCO 6722 [1,0,1,0,0,0|0,0,1]=3 228 B5R0.1 N#CCC(=O)O 20139 [1,0,1,0,0,0|1,0,1]=4 229 B5R0.1 NCCC(=O)O 10996 [1,0,1,0,0,0|1,0,0]=3 230 B5R0.1 NCCC(N)=O 18936 [1,0,1,0,0,0|2,0,0]=4 231 B5R0.1 O=C(Cl)CCBr 31904 [1,0,1,0,0,0|2,0,0]=4 232 B5R0.1 O=C(Cl)CCCl 13691 [1,0,1,0,0,0|2,0,0]=4 233 B5R0.1 O=C(O)CCCl 13689 [1,0,1,0,0,0|1,0,0]=3 234 B5R0.1 O=C(O)CCO 12598 [1,0,1,0,0,0|1,0,0]=3 235 B5R0.1 O=C(O)CCS 36422 [1,0,1,0,0,0|1,0,0]=3 236 B5R0.2 C#CCCCC 13057 [1,0,1,0,0,0|1,0,1]=4 237 B5R0.2 C#CCCCO 2025 [1,0,1,0,0,0|1,0,1]=4 238 B5R0.2 C=COCCCl 17316 [1,0,1,0,0,0|2,0,0]=4 239 B5R0.2 CCCC#CO 13063 [1,0,1,0,0,0|0,0,2]=4 240 B5R0.2 CCCCCI 3960 [1,0,1,0,0,0|1,0,1]=4 241 B5R0.2 CCCNCC 10270 [1,0,1,0,0,0|1,0,1]=4 242 B5R0.2 CCOCCBr 12476 [1,0,1,0,0,0|1,0,1]=4 243 B5R0.2 CCOCCCl 1932 [1,0,1,0,0,0|1,0,1]=4 244 B5R0.2 CNCCCO 30456 [1,0,1,0,0,0|1,0,1]=4 245 B5R0.2 COCCC=O 24309 [1,0,1,0,0,0|1,0,0]=3 246 B5R0.2 COCCCO 1936 [1,0,1,0,0,0|1,0,1]=4 247 B5R0.2 OCCCCCl 17292 [1,0,1,0,0,0|1,0,1]=4 248 B5R0.2 OCCCCCl 23235 [1,0,1,0,0,0|1,0,1]=4 249 B5R0.2 O\C=C\CCO 35113 [1,0,1,0,0,0|0,0,2]=4 250 B5R0.3 C#CC(=O)OC 13736 [1,0,1,0,0,0|0,0,2]=4 251 B5R0.3 CCP(Cl)CC 6480 [1,0,1,0,0,0|2,0,0]=4 252 B5R0.3 CC[C@H](C)C#N 32183 [1,0,1,0,0,0|1,0,1]=4 253 B5R0.3 CC[C@H](C)CN 16256 [1,0,1,0,0,0|1,0,1]=4 254 B5R0.3 COC(=O)CN 10899 [1,0,1,0,0,0|1,0,0]=3 255 B5R0.3 COC(=O)CS 10788 [1,0,1,0,0,0|1,0,0]=3 256 B5R0.3 COC(=O)NN 17404 [1,0,1,0,0,0|2,0,0]=4 257 B5R0.3 CO[C@@H](C)CN 17733 [1,0,1,0,0,0|1,0,1]=4 258 B5R0.3 CO[C@@H](C)CN 17747 [1,0,1,0,0,0|1,0,1]=4 259 B5R0.3 CO[C@@H](C)CO 26646 [1,0,1,0,0,0|1,0,1]=4 260 B5R0.3 CO[C@H](C)CN 17734 [1,0,1,0,0,0|1,0,1]=4 261 B5R0.3 CO[C@H](C)CN 17748 [1,0,1,0,0,0|1,0,1]=4 262 B5R0.3 O=C(CO)CO 4053 [1,0,1,0,0,0|2,0,0]=4 263 B5R0.3 O=CC(O)CO 13962 [1,0,1,0,0,0|2,0,0]=4 264 B5R0.3 O=C[C@@H](O)CO 6339 [1,0,1,0,0,0|2,0,0]=4 265 B5R0.3 O=C[C@@H](O)CO 6340 [1,0,1,0,0,0|2,0,0]=4 266 B5R0.3 O=C[C@H](O)CO 6338 [1,0,1,0,0,0|2,0,0]=4 267 B5R1.1 C1=CCNC1 18771 [2,0,0,0,0,0|2,0,0]=4 268 B5R1.1 C1=CCNC1 29078 [2,0,0,0,0,0|2,0,0]=4 269 B5R1.1 C1=CCOC1 3987 [2,0,0,0,0,0|2,0,0]=4 270 B5R1.1 C1=COCC1 12854 [2,0,0,0,0,0|0,0,1]=3 271 B5R1.1 C1=NCCO1 24989 [2,0,0,0,0,0|1,0,0]=3 272 B5R1.1 C1=NCCO1 8622 [2,0,0,0,0,0|1,0,0]=3 273 B5R1.1 C1CCNC1 19143 [2,0,0,0,0,0|1,0,1]=4 274 B5R1.1 C1CCOC1 12766 [2,0,0,0,0,0|0,0,1]=3 275 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,1,0,0,0|2,0,0]=4 276 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,1,0,0,0|1,0,1]=4 277 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,1,0,0,0|1,0,0]=3 278 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,1,0,0,0|2,0,0]=4 279 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,1,0,0,0|1,0,0]=3 280 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,1,0,0,0|1,0,0]=3 281 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,1,0,0,0|1,0,1]=4 282 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,1,0,0,0|2,0,0]=4 283 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,1,0,0,0|2,0,0]=4 284 B7R0.3 C=CCOC(=O)OC 26330 [0,1,1,0,0,0|1,0,1]=4 285 B7R0.5 CCOC(=O)C(C)F 13697 [0,1,1,0,0,0|0,0,0]=2 286 B7R0.5 CCOC(=O)C(C)N 10928 [0,1,1,0,0,0|0,0,0]=2 287 B7R0.5 CCOC(=O)C(F)F 29087 [0,1,1,0,0,0|1,0,0]=3 288 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,1,1,0,0,0|0,0,0]=2 289 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,1,1,0,0,0|0,0,0]=2 290 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,1,1,0,0,0|0,0,0]=2 291 B7R0.7 C=C(OCC)OCC 32224 [0,1,1,0,0,0|1,0,0]=3 292 B7R0.7 CC#CC(=O)OCC 45161 [0,1,1,0,0,0|0,0,1]=3 293 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [0,1,1,0,0,0|1,0,1]=4 294 B7R0.7 CCOC(=O)CCBr 25427 [0,1,1,0,0,0|0,0,0]=2 295 B7R0.7 CCOC(=O)CCN 10927 [0,1,1,0,0,0|0,0,0]=2 296 B7R0.7 CCOC(=O)CNC 10917 [0,1,1,0,0,0|0,0,0]=2 297 B7R0.7 CCOC(=O)CNN 2459 [0,1,1,0,0,0|1,0,0]=3 298 B7R0.7 CCOC(=O)N=C=O 35995 [0,1,1,0,0,0|1,0,1]=4 299 B7R0.7 CCOC(=O)N=C=S 11182 [0,1,1,0,0,0|1,0,1]=4 300 B7R0.7 CCOC(=O)\C=C\I 11670 [0,1,1,0,0,0|0,0,2]=4 301 B7R0.7 CCOP(C)OCC 35787 [0,1,1,0,0,0|2,0,0]=4 302 B7R0.7 O=C(CCCl)CCCl 2482 [0,1,1,0,0,0|2,0,0]=4 303 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,1,1,0,0,0|0,0,1]=3 304 B7R0.10 CCC(Br)C(=O)OC 20191 [0,1,1,0,0,0|2,0,0]=4 305 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,1,1,0,0,0|2,0,0]=4 306 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,1,0,0,0|1,0,0]=3 307 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,1,0,0,0|2,0,0]=4 308 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,1,0,0,0|2,0,0]=4 309 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,1,0,0,0|2,0,0]=4 310 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,1,0,0,0|2,0,0]=4 311 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,1,0,0,0|2,0,0]=4 312 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,1,0,0,0|2,0,0]=4 313 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,1,0,0,0|2,0,0]=4 314 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,1,0,0,0|2,0,0]=4 315 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,1,0,0,0|2,0,0]=4 316 B7R0.4 C#CCCCC(=O)O 35033 [0,1,1,0,0,0|0,0,1]=3 317 B7R0.4 C=CCNCC(=O)O 22903 [0,1,1,0,0,0|0,0,2]=4 318 B7R0.4 CC(=O)CCCCCl 29051 [0,1,1,0,0,0|1,0,0]=3 319 B7R0.4 CCCCCB(O)O 27260 [0,1,1,0,0,0|1,0,1]=4 320 B7R0.4 CCCCCC(=O)Cl 21359 [0,1,1,0,0,0|1,0,0]=3 321 B7R0.4 CCCCCC(C)O 3094 [0,1,1,0,0,0|1,0,1]=4 322 B7R0.4 CCCCC[C@@H](C)O 6739 [0,1,1,0,0,0|1,0,1]=4 323 B7R0.4 CCCCC[C@H](C)O 6736 [0,1,1,0,0,0|1,0,1]=4 324 B7R0.4 CCC\C=C\C(C)=O 18920 [0,1,1,0,0,0|1,0,1]=4 325 B7R0.4 CCO\C=C\C(=O)O 20958 [0,1,1,0,0,0|0,0,2]=4 326 B7R0.4 COCCOC(=O)Cl 12774 [0,1,1,0,0,0|2,0,0]=4 327 B7R0.4 NCCCCC(=O)O 18964 [0,1,1,0,0,0|0,0,0]=2 328 B7R0.4 NCCCCC(=O)O 31880 [0,1,1,0,0,0|0,0,0]=2 329 B7R0.4 O=C(Cl)CCCCBr 36169 [0,1,1,0,0,0|1,0,0]=3 330 B7R0.4 O=C(Cl)CCCCCl 10919 [0,1,1,0,0,0|1,0,0]=3 331 B7R0.4 O=C(O)CCCCBr 3843 [0,1,1,0,0,0|0,0,0]=2 332 B7R0.6 C=C(C)CCC(C)=O 25282 [0,1,1,0,0,0|1,0,1]=4 333 B7R0.6 CC(=O)CCC(=O)O 11206 [0,1,1,0,0,0|0,0,1]=3 334 B7R0.6 CC(=O)NCC(=O)O 8849 [0,1,1,0,0,0|1,0,1]=4 335 B7R0.6 CC(C)CCB(O)O 29488 [0,1,1,0,0,0|1,0,1]=4 336 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,1,1,0,0,0|1,0,0]=3 337 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,1,1,0,0,0|0,0,2]=4 338 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,1,1,0,0,0|1,0,0]=3 339 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,1,1,0,0,0|2,0,0]=4 340 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [0,1,1,0,0,0|1,0,1]=4 341 B7R0.8 NCCCP(=O)(O)O 10325 [0,1,1,0,0,0|2,0,0]=4 342 B7R0.8 NCCCS(=O)(=O)O 18251 [0,1,1,0,0,0|2,0,0]=4 343 B7R1.1 BrCC1CCCC1 3104 [1,1,0,0,0,0|1,0,1]=4 344 B7R1.1 BrCC1CCCO1 6941 [1,1,0,0,0,0|0,0,1]=3 345 B7R1.1 BrCC1CCOC1 24395 [1,1,0,0,0,0|2,0,0]=4 346 B7R1.1 BrCC1OCCO1 31979 [1,1,0,0,0,0|1,0,1]=4 347 B7R1.1 CCC1=NCCO1 12821 [1,1,0,0,0,0|2,0,0]=4 348 B7R1.1 CNC1CCNC1 11207 [1,1,0,0,0,0|2,0,0]=4 349 B7R1.1 CNC1CCOC1 15123 [1,1,0,0,0,0|2,0,0]=4 350 B7R1.1 CNC1CCOC1 24384 [1,1,0,0,0,0|2,0,0]=4 351 B7R1.1 CN[C@@H]1CCNC1 11209 [1,1,0,0,0,0|2,0,0]=4 352 B7R1.1 CN[C@@H]1CCOC1 24382 [1,1,0,0,0,0|2,0,0]=4 353 B7R1.1 CN[C@@H]1CCOC1 24386 [1,1,0,0,0,0|2,0,0]=4 354 B7R1.1 CN[C@H]1CCNC1 11208 [1,1,0,0,0,0|2,0,0]=4 355 B7R1.1 CN[C@H]1CCOC1 24380 [1,1,0,0,0,0|2,0,0]=4 356 B7R1.1 CN[C@H]1CCOC1 24385 [1,1,0,0,0,0|2,0,0]=4 357 B7R1.1 COC1CCNC1 19858 [1,1,0,0,0,0|2,0,0]=4 358 B7R1.1 CO[C@@H]1CCNC1 14802 [1,1,0,0,0,0|2,0,0]=4 359 B7R1.1 CO[C@H]1CCNC1 14801 [1,1,0,0,0,0|2,0,0]=4 360 B7R1.1 ClCC1CCCO1 7061 [1,1,0,0,0,0|0,0,1]=3 361 B7R1.1 ClCC1OCCO1 31981 [1,1,0,0,0,0|1,0,1]=4 362 B7R1.1 NCC1CCCO1 6998 [1,1,0,0,0,0|0,0,1]=3 363 B7R1.1 NCC1CCNC1 11185 [1,1,0,0,0,0|2,0,0]=4 364 B7R1.1 NC[C@@H]1CCCO1 14101 [1,1,0,0,0,0|0,0,1]=3 365 B7R1.1 NC[C@@H]1CCCO1 17261 [1,1,0,0,0,0|0,0,1]=3 366 B7R1.1 NC[C@@H]1CCNC1 11186 [1,1,0,0,0,0|2,0,0]=4 367 B7R1.1 NC[C@@H]1CCOC1 20493 [1,1,0,0,0,0|2,0,0]=4 368 B7R1.1 NC[C@H]1CCCN1 16320 [1,1,0,0,0,0|1,0,1]=4 369 B7R1.1 NC[C@H]1CCCO1 7001 [1,1,0,0,0,0|0,0,1]=3 370 B7R1.1 NC[C@H]1CCNC1 11187 [1,1,0,0,0,0|2,0,0]=4 371 B7R1.1 NC[C@H]1CCOC1 20502 [1,1,0,0,0,0|2,0,0]=4 372 B7R1.1 O=CC1CCCC1 27475 [1,1,0,0,0,0|1,0,1]=4 373 B7R1.1 O=CC1CCCO1 27177 [1,1,0,0,0,0|0,0,1]=3 374 B7R1.1 OCC1CCCC1 3097 [1,1,0,0,0,0|1,0,1]=4 375 B7R1.1 OCC1CCCO1 7086 [1,1,0,0,0,0|0,0,1]=3 376 B7R1.1 OCC1CCNC1 15733 [1,1,0,0,0,0|2,0,0]=4 377 B7R1.1 OCC1CCNC1 15883 [1,1,0,0,0,0|2,0,0]=4 378 B7R1.1 OCC1CCOC1 20510 [1,1,0,0,0,0|2,0,0]=4 379 B7R1.1 OC[C@@H]1CCCN1 6910 [1,1,0,0,0,0|1,0,1]=4 380 B7R1.1 OC[C@@H]1CCCO1 26288 [1,1,0,0,0,0|0,0,1]=3 381 B7R1.1 OC[C@@H]1CCNC1 18724 [1,1,0,0,0,0|2,0,0]=4 382 B7R1.1 OC[C@H]1CCCN1 6912 [1,1,0,0,0,0|1,0,1]=4 383 B7R1.1 OC[C@H]1CCCO1 26287 [1,1,0,0,0,0|0,0,1]=3 384 B7R1.1 OC[C@H]1CCNC1 18723 [1,1,0,0,0,0|2,0,0]=4 385 B7R1.4 BrC1=C(Br)CCC1 13714 [1,1,0,0,0,0|2,0,0]=4 386 B7R1.4 CC1CCNC1=O 18075 [1,1,0,0,0,0|1,0,0]=3 387 B7R1.4 CC1OCCC1=O 7120 [1,1,0,0,0,0|0,0,2]=4 388 B7R1.4 CC1OCCC1S 9972 [1,1,0,0,0,0|0,0,1]=3 389 B7R1.4 CN1CCCC1=O 17618 [1,1,0,0,0,0|1,0,0]=3 390 B7R1.4 NC1CCOC1=O 6982 [1,1,0,0,0,0|0,0,0]=2 391 B7R1.4 NC1CCSC1=O 26584 [1,1,0,0,0,0|0,1,0]=3 392 B7R1.4 NN1CCCC1=O 26204 [1,1,0,0,0,0|1,0,0]=3 393 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,1,0,0,0,0|1,0,0]=3 394 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,1,0,0,0,0|0,0,0]=2 395 B7R1.4 N[C@@H]1CONC1=O 5763 [1,1,0,0,0,0|2,0,0]=4 396 B7R1.4 N[C@H]1CCOC1=O 13830 [1,1,0,0,0,0|0,0,0]=2 397 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,1,0,0,0,0|1,0,0]=3 398 B7R1.4 O=C1OCCC1Br 10714 [1,1,0,0,0,0|0,0,0]=2 399 B7R1.14 CC1(C)CCCN1 22249 [1,1,0,0,0,0|1,0,1]=4 400 B7R1.14 CC1(C)COC=N1 19647 [1,1,0,0,0,0|2,0,0]=4 401 B7R1.14 CC1(O)CCCC1 29357 [1,1,0,0,0,0|1,0,1]=4 402 B7R1.14 O=S1(=O)CCCC1 35244 [1,1,0,0,0,0|2,0,0]=4 403 B7R1.14 O=S1(=O)CCCN1 23887 [1,1,0,0,0,0|2,0,0]=4 404 B7R1.14 O=S1(=O)CCCO1 25432 [1,1,0,0,0,0|1,0,0]=3 405 B7R1.14 O=S1(=O)OCCO1 1902 [1,1,0,0,0,0|2,0,0]=4 406 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,0,1,0|2,0,0]=4 407 B9R1.1 CCN1CCC(=O)CC1 6784 [0,1,0,0,0,1|2,0,0]=4 408 B9R1.1 O=C1CCC(CO)CC1 20341 [0,1,0,0,0,1|1,0,0]=3 409 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,1,0,0,0,1|1,0,1]=4 410 B9R1.10 CC1(C)C=CC(=O)CC1 17152 [0,1,0,0,0,1|1,0,0]=3 411 B9R1.10 CC1(C)CCC(=O)CC1 30356 [0,1,0,0,0,1|1,0,0]=3 412 B9R1.10 O=C1CCC(F)(F)CC1 29382 [0,1,0,0,0,1|2,0,0]=4 413 B9R1.69 CC1CN(C)CCC1=O 14069 [0,1,0,0,0,1|2,0,0]=4 414 B9R1.69 NC1CCC(=O)NC1=O 19170 [0,1,0,0,0,1|2,0,0]=4 415 B9R1.69 NC1CCC(=O)NC1=O 35912 [0,1,0,0,0,1|2,0,0]=4 416 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,1,0,0,0,1|1,0,0]=3 417 B9R1.34 CC1CC(=O)CC(C)C1 35048 [0,1,0,0,0,1|1,0,0]=3 418 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,1,0,0,0,1|1,0,0]=3 419 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,1,0,0,0,1|1,0,0]=3 420 B9R1.21 COC1CCC(OC)O1 6927 [0,2,0,0,0,0|0,0,2]=4 421 B9R1.21 OCC1CCC(CO)O1 18778 [0,2,0,0,0,0|0,0,2]=4 422 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,2,0,0,0,0|0,0,0]=2 423 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,2,0,0,0,0|0,0,0]=2 424 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,2,0,0,0,0|2,0,0]=4 425 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,2,0,0,0,0|2,0,0]=4 426 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,2,0,0,0,0|1,0,1]=4 427 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,2,0,0,0,0|1,0,1]=4 428 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,2,0,0,0,0|0,0,1]=3 429 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,2,0,0,0,0|1,0,1]=4 430 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,2,0,0,0,0|0,0,1]=3 431 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,2,0,0,0,0|1,0,1]=4 432 B9R1.133 CC1(C)OC[C@H](C=O)O1 5767 [0,2,0,0,0,0|1,0,1]=4 433 B9R1.38 CC1(C)OC(=O)NC1=O 8629 [0,2,0,0,0,0|1,0,1]=4 434 B9R1.138 CC1(C)COC(=O)C1=O 36010 [0,2,0,0,0,0|2,0,0]=4 435 B9R1.138 CC1(C)COC(=O)[C@@H]1O 35059 [0,2,0,0,0,0|2,0,0]=4 436 B9R1.138 CC1(C)COC(=O)[C@H]1O 15870 [0,2,0,0,0,0|2,0,0]=4 437 B7R1.3 BrC1=CCCCC1 29716 [0,0,1,1,0,0|2,0,0]=4 438 B7R1.3 O=C1CCCCN1 16892 [0,0,1,1,0,0|1,0,0]=3 439 B7R1.3 O=C1CCCCO1 20208 [0,0,1,1,0,0|0,0,0]=2 440 B7R1.3 O=C1CCCNC1 24362 [0,0,1,1,0,0|2,0,0]=4 441 B7R1.3 O=C1CCCNC1 26624 [0,0,1,1,0,0|2,0,0]=4 442 B7R1.3 O=C1CCCOC1 15125 [0,0,1,1,0,0|2,0,0]=4 443 B7R1.3 O=C1CCCOC1 19912 [0,0,1,1,0,0|2,0,0]=4 444 B7R1.3 O=C1CCNCC1 6789 [0,0,1,1,0,0|2,0,0]=4 445 B7R1.3 O=C1CCNCC1 7756 [0,0,1,1,0,0|2,0,0]=4 446 B7R1.3 O=C1CCOCC1 9557 [0,0,1,1,0,0|2,0,0]=4 447 B7R1.3 O=C1CCSCC1 18603 [0,0,1,1,0,0|2,0,0]=4 448 B7R1.3 O=C1CNCCN1 23093 [0,0,1,1,0,0|2,0,0]=4 449 B7R1.3 O=C1CNCCN1 8557 [0,0,1,1,0,0|2,0,0]=4 450 B7R1.3 O=C1CNCCO1 27815 [0,0,1,1,0,0|1,0,0]=3 451 B7R1.3 O=C1COCCN1 25157 [0,0,1,1,0,0|2,0,0]=4 452 B7R1.3 O=C1COCCO1 14989 [0,0,1,1,0,0|1,0,0]=3 453 B7R1.3 O=C1NCCCN1 12422 [0,0,1,1,0,0|2,0,0]=4 454 B7R1.3 O=S1OCCCO1 21949 [0,0,1,1,0,0|2,0,0]=4 455 B7R1.22 COC(=O)C1CC1 11835 [0,0,1,1,0,0|2,0,0]=4 456 B7R1.22 O=C(CBr)C1CC1 21100 [0,0,1,1,0,0|2,0,0]=4 457 B7R1.20 O=C(O)CC1CC1 19703 [0,0,1,1,0,0|2,0,0]=4 458 B7R1.7 C=CCCC1CO1 32053 [0,0,1,1,0,0|1,0,0]=3 459 B7R1.18 CC(O)C1CCC1 16458 [0,0,1,1,0,0|1,0,1]=4 460 B7R1.18 NC(=O)C1CNC1 29374 [0,0,1,1,0,0|2,0,0]=4 461 B7R1.18 NC(=O)C1CNC1 29375 [0,0,1,1,0,0|2,0,0]=4 462 B7R1.18 O=C(O)C1CCC1 14139 [0,0,1,1,0,0|0,0,0]=2 463 B7R1.18 O=C(O)C1CCN1 19101 [0,0,1,1,0,0|1,0,0]=3 464 B7R1.18 O=C(O)C1CCN1 24713 [0,0,1,1,0,0|1,0,0]=3 465 B7R1.18 O=C(O)C1CCO1 18479 [0,0,1,1,0,0|1,0,0]=3 466 B7R1.18 O=C(O)C1CNC1 10160 [0,0,1,1,0,0|1,0,0]=3 467 B7R1.18 O=C(O)C1CNC1 30447 [0,0,1,1,0,0|1,0,0]=3 468 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,1,1,0,0|1,0,0]=3 469 B7R1.18 OB(O)C1CCC1 30320 [0,0,1,1,0,0|1,0,1]=4 470 B7R2.13 C1NCC2CC12 18421 [1,0,0,1,0,0|2,0,0]=4 471 B9R2.25 O=C1OC(=O)C2CC12 18320 [0,0,0,1,0,1|1,0,1]=4 472 B9R2.39 O=C1N[C@H]2C=C[C@@H]1C2 35281 [0,0,0,1,0,1|1,0,1]=4 473 B9R2.68 C1CC2CNCC1O2 24142 [0,0,0,1,0,1|1,0,1]=4 474 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,1,0,1,0,0|1,0,0]=3 475 B5R0.5 CC(=O)C(C)Br 12679 [0,0,1,0,1,0|1,0,0]=3 476 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,1,0,1,0|2,0,0]=4 477 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,1,0,1,0|1,0,0]=3 478 B5R0.5 CC(C)C(C)O 32297 [0,0,1,0,1,0|0,0,2]=4 479 B5R0.5 CC(C)C(N)=O 21345 [0,0,1,0,1,0|1,0,0]=3 480 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,1,0,1,0|2,0,0]=4 481 B5R0.5 CC(F)C(=O)O 13698 [0,0,1,0,1,0|2,0,0]=4 482 B5R0.5 CC(N)C(=O)O 11009 [0,0,1,0,1,0|2,0,0]=4 483 B5R0.5 CC(O)C(=O)O 30331 [0,0,1,0,1,0|2,0,0]=4 484 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,1,0,1,0|2,0,0]=4 485 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,1,0,1,0|2,0,0]=4 486 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,1,0,1,0|2,0,0]=4 487 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,1,0,1,0|2,0,0]=4 488 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,1,0,1,0|2,0,0]=4 489 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,1,0,1,0|2,0,0]=4 490 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,1,0,1,0|2,0,0]=4 491 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,1,0,1,0|2,0,0]=4 492 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,1,0,1,0|2,0,0]=4 493 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,1,0,1,0|2,0,0]=4 494 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,1,0,1,0|2,0,0]=4 495 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,1,0,1,0|2,0,0]=4 496 B5R1.2 NC1CCC1 11047 [1,0,0,0,1,0|1,0,1]=4 497 B5R1.2 NC1CCC1 35736 [1,0,0,0,1,0|1,0,1]=4 498 B5R1.2 O=C1CCC1 9021 [1,0,0,0,1,0|0,0,0]=2 499 B5R1.2 O=C1CCO1 2546 [1,0,0,0,1,0|0,0,0]=2 500 B5R1.2 O=C1COC1 15880 [1,0,0,0,1,0|1,0,0]=3 501 B5R1.2 O=C1CSC1 25389 [1,0,0,0,1,0|1,0,0]=3 502 B5R1.2 OC1CCC1 27295 [1,0,0,0,1,0|0,0,2]=4 503 B9R1.49 CN1CCCC(=O)CC1 2442 [0,0,0,0,0,2|2,0,0]=4 504 B9R1.49 CN1CCCC(=O)CC1 2443 [0,0,0,0,0,2|2,0,0]=4