0 B5R0.1 C#CCC(C)O 6664AL [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 C=C(C)CCBr Z4377 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 C=C(C)CON 4430AJ [0,0,0,0,0,0|4,0,0]=4 3 B5R0.1 C=CCC(=C)C 5694AL [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 C=CCC(N)=O Y1568 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CC(C)=CCCl 7671AJ [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(C)CCCl 7326AF [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CC(O)CON 3604AB [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CCC=C(C)C 7499AF [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CNCC(C)=O 4565AF [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 CNCC(C)O 5343AD [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 CNOC(C)=O 8699AL [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 COCC(=N)N 1769AJ [0,0,0,0,0,0|4,0,0]=4 13 B5R0.1 COC[C@H](C)O W4988 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 CS(=O)CCN 4290AE [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 CSCC(=N)N 1816AJ [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 C[C@@H](O)CC#N 1173AL [0,0,0,0,0,0|2,0,2]=4 17 B5R0.1 C[C@H](N)CCO 3502AC [0,0,0,0,0,0|2,1,1]=4 18 B5R0.1 C\C(Cl)=C/CCl 4550AL [0,0,0,0,0,0|3,0,1]=4 19 B5R0.1 C\C(Cl)=C\CN 9653AD [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 C\C(Cl)=C\CO X6578 [0,0,0,0,0,0|2,1,1]=4 21 B5R0.1 NOCC(=O)O 2959AB [0,0,0,0,0,0|2,0,0]=2 22 B5R0.1 O=C(O)CCF 6350AB [0,0,0,0,0,0|1,0,0]=1 23 B5R0.1 O=C(O)\C=C/Br V3608 [0,0,0,0,0,0|1,0,2]=3 24 B5R0.1 O=C(O)\C=C/I 9333AB [0,0,0,0,0,0|1,0,2]=3 25 B5R0.1 O=C(O)\C=C\I V7047 [0,0,0,0,0,0|1,0,2]=3 26 B4R0.1 C=C(F)CCl 6785AE [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CC(=O)NBr 6847AF [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 CC(O)CF 7060AF [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CCC(=O)Br C859 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 CC[SiH](Cl)Cl 7902AL [1,0,0,0,0,0|2,1,0]=4 31 B4R0.1 CSC(C)=O 9061AJ [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 C[C@@H](O)CN V4887 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 C[C@H](O)CCl E885 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 C\C=C(/C)Cl 5560AL [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 C\C=C(\C)Cl 4247AL [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 N=C(N)CO 6468AB [1,0,0,0,0,0|2,1,0]=4 37 B4R0.1 N=C(N)CO X6638 [1,0,0,0,0,0|2,1,0]=4 38 B4R0.1 NCC(=O)O 7986AL [1,0,0,0,0,0|1,0,0]=2 39 B4R0.1 NCC(=O)[O-] P522 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.1 NCC(=O)[O-] Z1943 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 C#CCCI 6186AJ [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 C=CC[Pd]Cl G754 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.2 CCCCF 8004AD [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CCCCN 7306AL [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 CCCNN 4415AE [1,0,0,0,0,0|3,0,0]=4 46 B4R0.2 CCCOC 4896AL [1,0,0,0,0,0|3,0,0]=4 47 B4R0.2 CCCSC U677 [1,0,0,0,0,0|3,0,0]=4 48 B4R0.2 CSCCCl 7809AB [1,0,0,0,0,0|3,0,0]=4 49 B4R0.2 C\C=C/CC 7428AL [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 Cl\C=C/CCl 7411AL [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 N#CCCS 0102AP [1,0,0,0,0,0|1,0,1]=3 52 B4R0.2 NCCON 7871AA [1,0,0,0,0,0|3,0,0]=4 53 B4R0.2 NCCON W5869 [1,0,0,0,0,0|3,0,0]=4 54 B4R0.2 N\C=C/C=O 4699AJ [1,0,0,0,0,0|1,0,2]=4 55 B6R0.1 C#CC(O)CCC X7102 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 C#CCC(=O)OC 3698AB [0,1,0,0,0,0|1,0,1]=3 57 B6R0.1 CC#CC(=O)OC X7106 [0,1,0,0,0,0|1,0,2]=4 58 B6R0.1 CCC(=O)CSC K829 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.1 CCCC(=O)SC 8847AJ [0,1,0,0,0,0|1,1,0]=3 60 B6R0.1 CCCC(C)CO 1207AA [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CCCC(O)CC 7557AF [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 CCC\C(N)=N\O 8990AD [0,1,0,0,0,0|2,0,0]=3 63 B6R0.1 CNC(=O)CCN 4757AE [0,1,0,0,0,0|2,0,0]=3 64 B6R0.1 CNC(=O)CCO 8079AE [0,1,0,0,0,0|1,1,0]=3 65 B6R0.1 COC(=O)CCCl X6204 [0,1,0,0,0,0|1,0,0]=2 66 B6R0.1 COC(=O)\C=C\N 1217AQ [0,1,0,0,0,0|1,0,2]=4 67 B6R0.1 COCC(=O)OC J70196 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 C[C@H](CO)CCO 1249AL [0,1,0,0,0,0|1,1,1]=4 69 B6R0.1 OC(CCl)CCCl 4625AL [0,1,0,0,0,0|2,0,1]=4 70 B6R0.1 O[C@H](CBr)CCBr 9809AB [0,1,0,0,0,0|2,0,1]=4 71 B6R0.2 CC(=O)CC(=O)[O-] 8151AL [0,1,0,0,0,0|0,1,2]=4 72 B6R0.2 CC(O)C[N+](=O)[O-] 0004AE [0,1,0,0,0,0|1,1,1]=4 73 B6R0.2 CN(C)CC(=O)[O-] 9593AA [0,1,0,0,0,0|2,0,1]=4 74 B6R0.2 C[C@H](Br)CC(=O)O V0016 [0,1,0,0,0,0|1,0,0]=2 75 B6R0.2 NC(=O)CC(=O)O 1571AB [0,1,0,0,0,0|0,1,1]=3 76 B6R0.3 C#CC(O)C(=O)O 5648AL [0,1,0,0,0,0|1,0,1]=3 77 B6R0.3 C=C(CBr)C(=O)O 1795AL [0,1,0,0,0,0|1,0,1]=3 78 B6R0.3 CC(=O)C(=O)CCl 5581AE [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 CC(=O)C(N)CO 6844AC [0,1,0,0,0,0|1,1,0]=3 80 B6R0.3 CC(CO)C(=O)O Z7389 [0,1,0,0,0,0|0,1,0]=2 81 B6R0.3 CCC(C)C(C)=O U423 [0,1,0,0,0,0|2,0,0]=3 82 B6R0.3 CCC(O)C(=O)[O-] 8154AL [0,1,0,0,0,0|1,0,1]=3 83 B6R0.3 CCC(S)C(C)=O 9471AJ [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 CC[C@@H](C)C(N)=O 5046AB [0,1,0,0,0,0|2,0,0]=3 85 B6R0.3 CC[C@@H](Cl)C(=O)O 4152AL [0,1,0,0,0,0|1,0,0]=2 86 B6R0.3 CC[C@H](Cl)C(=O)O Z6043 [0,1,0,0,0,0|1,0,0]=2 87 B6R0.3 CSC(C)C(=O)O 6148AE [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 CSC(C)C(C)=O 6125AL [0,1,0,0,0,0|3,0,0]=4 89 B6R0.3 C[C@@H](CN)C(=O)O 5650AC [0,1,0,0,0,0|1,0,0]=2 90 B6R0.3 C[C@@H](CN)C(=O)O 5862AB [0,1,0,0,0,0|1,0,0]=2 91 B6R0.3 C[C@H](O)[C@H](N)CO Z5595 [0,1,0,0,0,0|1,1,1]=4 92 B6R0.3 C\C=C(\C)C(=O)O 8382AJ [0,1,0,0,0,0|1,0,2]=4 93 B6R0.3 NC(=O)C(Br)CBr 5213AL [0,1,0,0,0,0|2,0,0]=3 94 B6R0.3 NC(=O)C(Cl)CCl 5220AL [0,1,0,0,0,0|2,0,0]=3 95 B6R0.3 NC(=O)C(N)CO 2131AB [0,1,0,0,0,0|1,1,0]=3 96 B6R0.3 NCC(N)C(=O)O 3293AL [0,1,0,0,0,0|1,0,0]=2 97 B6R0.3 NC[C@H](N)C(=O)O 0179AB [0,1,0,0,0,0|1,0,0]=2 98 B6R0.3 N[C@H](CCl)C(=O)O 5119AB [0,1,0,0,0,0|1,0,0]=2 99 B6R0.3 O=C(O)C(Cl)CO 0455AQ [0,1,0,0,0,0|0,1,0]=2 100 B6R0.3 O=C(O)C(O)CCl 2399AL [0,1,0,0,0,0|1,0,0]=2 101 B6R0.3 O=C([O-])C(O)CO 7310AL [0,1,0,0,0,0|0,1,1]=3 102 B6R0.4 C#CCCC(=O)[O-] 4056AH [0,1,0,0,0,0|1,0,1]=3 103 B6R0.4 C#CCNC(C)=O 3665AL [0,1,0,0,0,0|2,0,1]=4 104 B6R0.4 C#CCNC(N)=O W6702 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.4 C=C(C)CCCC 5699AL [0,1,0,0,0,0|3,0,0]=4 106 B6R0.4 C=C(C)CCCO 2774AL [0,1,0,0,0,0|2,1,0]=4 107 B6R0.4 C=CCCC(=C)C 5696AL [0,1,0,0,0,0|3,0,0]=4 108 B6R0.4 C=C\C=C\C(=O)O Z4964 [0,1,0,0,0,0|1,0,2]=4 109 B6R0.4 CC(=O)NCCCl W8163 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.4 CC(=O)OCCCl 7237AF [0,1,0,0,0,0|2,0,0]=3 111 B6R0.4 CC(=O)SCC#N 6370AE [0,1,0,0,0,0|2,0,1]=4 112 B6R0.4 CC(=O)SCCN 5884AD [0,1,0,0,0,0|2,0,0]=3 113 B6R0.4 CCCC=C(C)C 5704AL [0,1,0,0,0,0|3,0,0]=4 114 B6R0.4 CCCCC(=O)Br 7391AF [0,1,0,0,0,0|2,0,0]=3 115 B6R0.4 CCCCC(C)O 9467AB [0,1,0,0,0,0|2,0,1]=4 116 B6R0.4 CCCNC(N)=S 3447AF [0,1,0,0,0,0|2,1,0]=4 117 B6R0.4 CCCO[N+](=O)[O-] X5340 [0,1,0,0,0,0|2,0,1]=4 118 B6R0.4 CCNCC(=O)O X5133 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.4 CCNCC(C)O 2626AE [0,1,0,0,0,0|2,0,1]=4 120 B6R0.4 CNCCC(=O)O 5026AF [0,1,0,0,0,0|1,0,0]=2 121 B6R0.4 COCCC(C)=O B939 [0,1,0,0,0,0|1,1,0]=3 122 B6R0.4 CSSCC(=O)O KMA0116 [0,1,0,0,0,0|1,0,0]=2 123 B6R0.4 FC(F)=CCCBr 4541AD [0,1,0,0,0,0|3,0,0]=4 124 B6R0.4 N=C(N)NCCO 7232AE [0,1,0,0,0,0|2,1,0]=4 125 B6R0.4 N=C(N)NCCS 1070AH [0,1,0,0,0,0|2,0,0]=3 126 B6R0.4 NC(=O)CCCCl Y1653 [0,1,0,0,0,0|2,0,0]=3 127 B6R0.4 NC(=O)NCCCl 5576AL [0,1,0,0,0,0|2,0,0]=3 128 B6R0.4 NC(=O)OCCCl 7044AF [0,1,0,0,0,0|2,0,0]=3 129 B6R0.4 O=C(O)CCCS 7264AF [0,1,0,0,0,0|0,0,0]=1 130 B6R0.4 O=C([O-])C[N+]#C[K] X3794 [0,1,0,0,0,0|1,0,2]=4 131 B6R0.5 CC(C)(O)CCCl 0206AB [0,1,0,0,0,0|2,0,1]=4 132 B6R0.5 CCNS(=O)(=O)O 4020AE [0,1,0,0,0,0|3,0,0]=4 133 B6R0.5 CS(=O)(=O)CCBr 5490AJ [0,1,0,0,0,0|2,0,1]=4 134 B6R0.5 CS(=O)(=O)CCCl 4525AE [0,1,0,0,0,0|2,0,1]=4 135 B6R0.5 O=P(O)(O)CCBr 7025AC [0,1,0,0,0,0|2,0,0]=3 136 B6R0.5 O=S(=O)(Cl)CCBr 5489AJ [0,1,0,0,0,0|2,0,1]=4 137 B6R1.2 BrC1=CCCC1 Z8081 [0,0,0,1,0,0|3,0,0]=4 138 B6R1.2 CC1=CCCC1 9313AJ [0,0,0,1,0,0|3,0,0]=4 139 B6R1.2 ClC1=CCCC1 9304AJ [0,0,0,1,0,0|3,0,0]=4 140 B6R1.2 NC1=NCCC1 3788AC [0,0,0,1,0,0|3,0,0]=4 141 B6R1.2 O=C1C=CCN1 V5771 [0,0,0,1,0,0|3,0,0]=4 142 B6R1.2 O=C1C=CCS1 1311AQ [0,0,0,1,0,0|3,0,0]=4 143 B6R1.2 O[C@@H]1CCSC1 1245AL [0,0,0,1,0,0|1,0,1]=3 144 B6R1.2 O[C@H]1CCSC1 Y1948 [0,0,0,1,0,0|1,0,1]=3 145 B6R1.2 S=C1CCCN1 7821AD [0,0,0,1,0,0|2,1,0]=4 146 B6R1.2 S=C1NCCO1 1519AL [0,0,0,1,0,0|2,1,0]=4 147 B6R1.3 CCCC1CO1 4468AL [0,0,0,1,0,0|2,0,1]=4 148 B6R1.5 NC1CC(O)C1 0869AA [0,0,0,1,0,0|2,0,1]=4 149 B6R1.5 O=C1CC(Br)C1 8034AD [0,0,0,1,0,0|2,0,0]=3 150 B6R1.10 O=S1(=O)CCC1 V6677 [0,0,0,1,0,0|2,0,1]=4 151 B6R1.11 CC(=O)C1CO1 3696AE [0,0,0,1,0,0|1,1,0]=3 152 B6R1.11 O=C(O)C1CN1 7766AB [0,0,0,1,0,0|1,0,0]=2 153 B6R1.11 [C@H]1(C(=O)[O-])CO1 0144AF [0,0,0,1,0,0|0,1,1]=3 154 B3R0.1 CCCF 3973AE [2,0,0,0,0,0|1,0,1]=4 155 B3R0.1 CCCN 8883AL [2,0,0,0,0,0|1,0,1]=4 156 B3R0.1 C\C=C\Br 4765AL [2,0,0,0,0,0|1,0,1]=4 157 B3R0.1 NCCN 4103AL [2,0,0,0,0,0|2,0,0]=4 158 B3R0.1 NCCN 6791AA [2,0,0,0,0,0|2,0,0]=4 159 B3R0.1 NCCN 6876AF [2,0,0,0,0,0|2,0,0]=4 160 B3R0.1 NCCN 7518AA [2,0,0,0,0,0|2,0,0]=4 161 B3R0.1 NCCN 9393AJ [2,0,0,0,0,0|2,0,0]=4 162 B3R0.1 NCCN E395 [2,0,0,0,0,0|2,0,0]=4 163 B3R0.2 CC(=N)N 6978AL [2,0,0,0,0,0|2,0,0]=4 164 B3R0.2 CC(=O)[O-] Y2043 [2,0,0,0,0,0|0,0,1]=3 165 B3R0.2 CC(=O)[O-] Y2049 [2,0,0,0,0,0|0,0,1]=3 166 B3R0.2 C[PH](C)=O 3279AL [2,0,0,0,0,0|2,0,0]=4 167 B3R0.2 NC(N)=O G570 [2,0,0,0,0,0|2,0,0]=4 168 B3R0.2 O=C([O-])O 6221AA [2,0,0,0,0,0|0,1,0]=3 169 B3R0.2 O=S(O)O 8693AF [2,0,0,0,0,0|1,1,0]=4 170 B3R0.2 O=[N+]([O-])O J70010 [2,0,0,0,0,0|1,1,0]=4 171 B5R0.3 C#CC(O)CC X7089 [1,1,0,0,0,0|1,0,1]=4 172 B5R0.3 CCC(=O)CN X8894 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.3 CCC(=O)CO X5132 [1,1,0,0,0,0|0,0,0]=2 174 B5R0.3 CCC(=S)OC R571 [1,1,0,0,0,0|0,1,0]=3 175 B5R0.3 CCC(O)C#N 7246AF [1,1,0,0,0,0|1,0,1]=4 176 B5R0.3 CCC(O)CBr 4766AL [1,1,0,0,0,0|1,0,1]=4 177 B5R0.3 CNC(=O)NN 9285AA [1,1,0,0,0,0|2,0,0]=4 178 B5R0.3 C\C=C(/C)CC 0241AQ [1,1,0,0,0,0|2,0,0]=4 179 B5R0.3 C\C=C(/C)CC 9220AL [1,1,0,0,0,0|2,0,0]=4 180 B5R0.3 C\C=C(\C)CC 7440AL [1,1,0,0,0,0|2,0,0]=4 181 B5R0.3 NNC(=O)NO 7306AD [1,1,0,0,0,0|2,0,0]=4 182 B5R0.3 N\C(CCl)=N/O 0296AE [1,1,0,0,0,0|2,0,0]=4 183 B5R0.3 N\C(CO)=N\O 9010AE [1,1,0,0,0,0|1,1,0]=4 184 B5R0.3 O=C[C@@H](O)CO I485 [1,1,0,0,0,0|0,1,1]=4 185 B5R0.3 O=C[C@H](O)CO I433 [1,1,0,0,0,0|0,1,1]=4 186 B5R0.4 CNS(=O)(=O)O 5637AB [1,1,0,0,0,0|2,0,0]=4 187 B5R0.5 C=C(C)C(C)C 5230AL [1,1,0,0,0,0|2,0,0]=4 188 B5R0.5 CC(=O)C(=O)[O-] 7017AF [1,1,0,0,0,0|0,0,2]=4 189 B5R0.5 CC(=O)C(C)F 0085AF [1,1,0,0,0,0|1,0,0]=3 190 B5R0.5 CC(N)C(C)O 7117AF [1,1,0,0,0,0|1,0,1]=4 191 B5R0.5 CC(O)C(=N)N 2094AL [1,1,0,0,0,0|2,0,0]=4 192 B5R0.5 C[C@@H](O)C(=N)N X6061 [1,1,0,0,0,0|2,0,0]=4 193 B5R0.5 C[C@H](N)C(N)=O 7048AH [1,1,0,0,0,0|1,0,0]=3 194 B5R0.5 NC(=O)C(F)Br 3265AE [1,1,0,0,0,0|2,0,0]=4 195 B5R0.5 NC(=O)C(F)I 3275AE [1,1,0,0,0,0|2,0,0]=4 196 B5R0.5 O=C(O)C(=O)O 7001AF [1,1,0,0,0,0|0,1,1]=4 197 B5R0.5 O=C(O)C(Cl)Br 8168AB [1,1,0,0,0,0|1,0,0]=3 198 B5R0.5 O=C(O)C(F)Br 8446AJ [1,1,0,0,0,0|1,0,0]=3 199 B5R0.5 O=C(O)C(F)Cl 4068AE [1,1,0,0,0,0|1,0,0]=3 200 B5R0.5 O=C([O-])C(F)Br 8443AE [1,1,0,0,0,0|1,0,1]=4 201 B5R0.5 O=C([O-])C(F)I 0009AD [1,1,0,0,0,0|1,0,1]=4 202 B5R0.2 C=CCCC#N 8813AB [1,1,0,0,0,0|2,0,0]=4 203 B5R0.2 C=CCCCN 7616AH [1,1,0,0,0,0|2,0,0]=4 204 B5R0.2 C=CCCON 2267AA [1,1,0,0,0,0|1,1,0]=4 205 B5R0.2 C=CCOCC 5601AE [1,1,0,0,0,0|2,0,0]=4 206 B5R0.2 C=CCSSC 7031AL [1,1,0,0,0,0|2,0,0]=4 207 B5R0.2 CCCCOC 7303AL [1,1,0,0,0,0|1,0,1]=4 208 B5R0.2 CNCCSC 7146AJ [1,1,0,0,0,0|2,0,0]=4 209 B5R0.2 COCCCI 9890AH [1,1,0,0,0,0|1,0,1]=4 210 B7R0.2 C=CC(C)CC(=O)O 9796AA [0,2,0,0,0,0|1,0,0]=3 211 B7R0.2 CC(O)CC(=O)NN 8247AD [0,2,0,0,0,0|1,1,0]=4 212 B7R0.2 CCC(N)CC(=O)O W4035 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.2 CCN(C)CC(C)=O 9608AC [0,2,0,0,0,0|2,0,0]=4 214 B7R0.2 COC(=O)CC(N)=S 7011AJ [0,2,0,0,0,0|0,0,2]=4 215 B7R0.2 COC(C)CC(=O)O 0132AA [0,2,0,0,0,0|0,1,0]=3 216 B7R0.2 NCC(N)CC(=O)O 5843AA [0,2,0,0,0,0|1,0,0]=3 217 B7R0.2 NC[C@H](O)CC(=O)O Z5048 [0,2,0,0,0,0|0,1,0]=3 218 B7R0.3 C=CC(=O)NCCN 1689AB [0,2,0,0,0,0|2,0,0]=4 219 B7R0.3 CCC(=O)NCCN 3366AF [0,2,0,0,0,0|2,0,0]=4 220 B7R0.3 CCCNC(=O)CN V6930 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.3 CCNCC(=O)OC 2143AA [0,2,0,0,0,0|1,0,0]=3 222 B7R0.3 CCNCC(=O)OC 2988AC [0,2,0,0,0,0|1,0,0]=3 223 B7R0.3 CCOCC(=O)NN 2388AE [0,2,0,0,0,0|2,0,0]=4 224 B7R0.3 CNCCC(=O)NC 5845AE [0,2,0,0,0,0|2,0,0]=4 225 B7R0.3 COC(=N)CCCCl 2164AC [0,2,0,0,0,0|2,0,0]=4 226 B7R0.3 COC(=O)C#CCO 3414AB [0,2,0,0,0,0|0,1,1]=4 227 B7R0.3 COC(=O)CCC=O W3030 [0,2,0,0,0,0|0,1,0]=3 228 B7R0.3 COC(=O)CCCS X9990 [0,2,0,0,0,0|0,0,0]=2 229 B7R0.3 COCC\C(N)=N/O 7855AE [0,2,0,0,0,0|1,1,0]=4 230 B7R0.3 C\C=C\CC(=O)OC 9761AJ [0,2,0,0,0,0|1,0,1]=4 231 B7R0.3 NCC(=O)NCCO 0947AF [0,2,0,0,0,0|1,1,0]=4 232 B7R0.5 C=CCC(N)C(=O)O 7090AA [0,2,0,0,0,0|1,0,0]=3 233 B7R0.5 CCCC(=O)C(=O)O 5775AL [0,2,0,0,0,0|1,0,0]=3 234 B7R0.5 CCCC(=O)C(C)C 5712AL [0,2,0,0,0,0|2,0,0]=4 235 B7R0.5 CCNC(C)C(N)=O 7697AD [0,2,0,0,0,0|2,0,0]=4 236 B7R0.5 CCSC(C)C(=O)O 6924AD [0,2,0,0,0,0|1,0,0]=3 237 B7R0.5 COCC(Cl)C(=O)O 2065AB [0,2,0,0,0,0|0,1,0]=3 238 B7R0.5 CSC[C@H](N)C(=O)O 2067AC [0,2,0,0,0,0|0,0,0]=2 239 B7R0.5 N#CC[C@H](N)C(=O)O V6942 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.5 NC(CCBr)C(=O)O 1883AC [0,2,0,0,0,0|1,0,0]=3 241 B7R0.5 NC(CCBr)C(=O)O E114 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.5 NCCC(N)C(=O)O W7673 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.5 NCC[C@@H](N)C(=O)O W5006 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.5 NCC[C@H](N)C(=O)O 1360AC [0,2,0,0,0,0|1,0,0]=3 245 B7R0.5 NCC[C@H](N)C(=O)O 7090AH [0,2,0,0,0,0|1,0,0]=3 246 B7R0.5 N[C@H](CCS)C(=O)O 8982AB [0,2,0,0,0,0|0,0,0]=2 247 B7R0.7 CCNC(=O)CCN 1836AD [0,2,0,0,0,0|2,0,0]=4 248 B7R0.7 CCOC(=O)CNC 5920AA [0,2,0,0,0,0|2,0,0]=4 249 B7R0.7 O=C(CCO)CCO 5879AB [0,2,0,0,0,0|0,1,0]=3 250 B7R0.10 C=C(CCl)C(=O)OC X7009 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.10 CCC(=O)C(O)CC 8871AL [0,2,0,0,0,0|2,0,0]=4 252 B7R0.10 CCC(C)C(=O)NN 8409AE [0,2,0,0,0,0|2,0,0]=4 253 B7R0.10 CC[C@@H](O)C(=O)OC 9868AL [0,2,0,0,0,0|1,0,0]=3 254 B7R0.10 CC[C@H](O)C(=O)OC 9869AL [0,2,0,0,0,0|1,0,0]=3 255 B7R0.10 COC(=O)C(Cl)C=O 7018AD [0,2,0,0,0,0|0,1,1]=4 256 B7R0.10 COC(=O)C(F)CO 0323AC [0,2,0,0,0,0|0,1,0]=3 257 B7R0.10 COC(=O)C(O)CO 0209AP [0,2,0,0,0,0|0,1,0]=3 258 B7R0.10 COC(=O)[C@@H](C)CBr 4140AL [0,2,0,0,0,0|1,0,0]=3 259 B7R0.10 COC(=O)[C@@H](C)CO X3276 [0,2,0,0,0,0|0,1,0]=3 260 B7R0.10 O=C[C@@H](O)[C@@H](O)CO 7579AB [0,2,0,0,0,0|0,1,1]=4 261 B7R0.10 O[C@@H](CS)[C@@H](O)CS 7309AH [0,2,0,0,0,0|0,1,1]=4 262 B7R0.10 O[C@H](CS)[C@@H](O)CS 3591AH [0,2,0,0,0,0|0,1,1]=4 263 B7R0.9 CC(=O)CC(F)(F)F 8006AD [0,2,0,0,0,0|2,0,0]=4 264 B7R0.9 CC(C)(N)CC(=O)O W7151 [0,2,0,0,0,0|1,0,0]=3 265 B7R0.9 NC(=O)CC(F)(F)F 6340AB [0,2,0,0,0,0|2,0,0]=4 266 B7R0.16 CC(C(=O)O)N(C)C 5353AD [0,2,0,0,0,0|2,0,0]=4 267 B7R0.16 CC(C)C(F)C(=O)O W3426 [0,2,0,0,0,0|1,0,0]=3 268 B7R0.13 C#CC(C)(C)C(=O)O Z3525 [0,2,0,0,0,0|1,0,1]=4 269 B7R0.13 CC(C)(C#N)C(=O)O 1332AB [0,2,0,0,0,0|1,0,1]=4 270 B7R0.13 CC(C)(CN)C(=O)O 2121AJ [0,2,0,0,0,0|1,0,0]=3 271 B7R0.13 CCC(C)(N)C(=O)O V6829 [0,2,0,0,0,0|1,0,0]=3 272 B7R0.13 CNC(C)(C)C(=O)O 5084AH [0,2,0,0,0,0|2,0,0]=4 273 B7R0.13 NCC(F)(F)C(=O)O 5777AJ [0,2,0,0,0,0|1,0,0]=3 274 B7R0.15 CCC(OC)C(=O)O 8292AB [0,2,0,0,0,0|1,0,0]=3 275 B7R0.15 CN[C@H](CO)C(=O)O 0556AP [0,2,0,0,0,0|0,1,0]=3 276 B7R0.4 C=CCCOC(C)=O 3121AL [0,2,0,0,0,0|2,0,0]=4 277 B7R0.4 CC(=O)NCCCN V6432 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.4 CC(=O)NCCCO 8280AC [0,2,0,0,0,0|1,1,0]=4 279 B7R0.4 CCCSCC(=O)O 6980AD [0,2,0,0,0,0|1,0,0]=3 280 B7R0.4 CCOCCC(C)=O 6489AL [0,2,0,0,0,0|1,1,0]=4 281 B7R0.4 CC\C=C\CC(=O)O 7477AF [0,2,0,0,0,0|1,0,0]=3 282 B7R0.4 CNCCCC(=O)O 2115AA [0,2,0,0,0,0|1,0,0]=3 283 B7R0.4 COCC#CC(=O)O 2855AJ [0,2,0,0,0,0|0,1,1]=4 284 B7R0.4 N#CCCCC(=O)O W5958 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.4 NC(=O)CSCCO 6778AD [0,2,0,0,0,0|1,1,0]=4 286 B7R0.6 CC(=O)CCN(C)C 8474AD [0,2,0,0,0,0|2,0,0]=4 287 B7R0.6 CC(=O)SCC(=O)O Y7206 [0,2,0,0,0,0|0,1,1]=4 288 B7R0.6 CC(C)CCC(=O)O 9893AB [0,2,0,0,0,0|1,0,0]=3 289 B7R0.6 CC(C)NCC(N)=O V7257 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.6 C[S+](C)CCC(=O)O 4030AL [0,2,0,0,0,0|0,0,1]=3 291 B7R0.6 N=C(N)NCC(=O)O 4588AD [0,2,0,0,0,0|1,0,1]=4 292 B7R0.6 O=C(O)CC[N+](=O)[O-] 6949AB [0,2,0,0,0,0|0,1,0]=3 293 B7R0.8 CNCCS(=O)(=O)O 7089AF [0,2,0,0,0,0|2,0,0]=4 294 B7R0.8 NCCCP(=O)(O)O V2414 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.8 O=P(O)(O)CCCBr 4063AL [0,2,0,0,0,0|2,0,0]=4 296 B5R1.1 C1=NNCC1 5793AL [1,0,0,1,0,0|2,0,0]=4 297 B5R1.1 C1CSCS1 0673AQ [1,0,0,1,0,0|2,0,0]=4 298 B7R1.1 O=CC1=CCSC1 2331AA [0,1,0,1,0,0|1,0,1]=4 299 B7R1.2 CC1=NOC(=O)C1 0252AQ [0,1,0,1,0,0|1,0,1]=4 300 B7R1.2 CN1CCC(=O)C1 B871 [0,1,0,1,0,0|2,0,0]=4 301 B7R1.2 C[C@@H]1COC(=O)O1 P610 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.2 NC1=CC(=O)CC1 2359AL [0,1,0,1,0,0|2,0,0]=4 303 B7R1.2 NC1CNC(=O)C1 4028AC [0,1,0,1,0,0|2,0,0]=4 304 B7R1.2 O=C1C=C(O)CC1 6113AE [0,1,0,1,0,0|1,1,0]=4 305 B7R1.2 O=C1C=CC(O)O1 2926AL [0,1,0,1,0,0|0,1,1]=4 306 B7R1.2 O=C1CCC(I)C1 3588AC [0,1,0,1,0,0|2,0,0]=4 307 B7R1.2 O=C1CCC(O)N1 W1140 [0,1,0,1,0,0|1,1,0]=4 308 B7R1.2 O=C1CNC(S)S1 5679AL [0,1,0,1,0,0|0,1,0]=3 309 B7R1.2 O=C1OCC(Cl)O1 E933 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.3 O=C1C=CCCO1 X2978 [0,1,0,1,0,0|1,0,1]=4 311 B7R1.3 O=C1C=CCOC1 6867AC [0,1,0,1,0,0|2,0,0]=4 312 B7R1.3 O=C1NCCCO1 V6397 [0,1,0,1,0,0|1,0,0]=3 313 B7R1.4 CC1CCNC1=O Y8455 [0,1,0,1,0,0|2,0,0]=4 314 B7R1.4 NC1CCNC1=O 0020AD [0,1,0,1,0,0|2,0,0]=4 315 B7R1.4 NC1CSCC1O 0027AD [0,1,0,1,0,0|1,0,1]=4 316 B7R1.4 N[C@@H]1CCNC1=O X9462 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.4 N[C@H]1CCSC1=O S502 [0,1,0,1,0,0|1,0,1]=4 318 B7R1.4 O=C1CCC=C1Br 8037AC [0,1,0,1,0,0|2,0,0]=4 319 B7R1.4 O=C1CCCC1Br X5623 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.4 O=C1CCCC1Cl W7923 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.4 O=C1OCC[C@H]1O 8329AB [0,1,0,1,0,0|1,0,0]=3 322 B7R1.22 COC(=O)C1CN1 6374AE [0,1,0,1,0,0|1,0,0]=3 323 B7R1.22 N\C(=N/O)C1CC1 1453AB [0,1,0,1,0,0|2,0,0]=4 324 B7R1.22 [C@H]1(C(=O)OC)CO1 R140 [0,1,0,1,0,0|0,1,0]=3 325 B7R1.12 C[C@@H]1C[C@H]1C(=O)O 8055AC [0,1,0,1,0,0|1,0,0]=3 326 B7R1.20 CC(=O)CC1CC1 5730AB [0,1,0,1,0,0|2,0,0]=4 327 B7R1.18 NC(=O)C1CCC1 F371 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.18 NC(=O)C1CCN1 Z9521 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.18 NC(=O)C1CNC1 Z4019 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.18 O=C(O)C1CCN1 0741AC [0,1,0,1,0,0|1,0,0]=3 331 B7R1.18 O=C(O)C1CCO1 3540AC [0,1,0,1,0,0|0,1,0]=3 332 B7R1.18 O=C(O)C1COC1 X3417 [0,1,0,1,0,0|0,1,0]=3 333 B7R1.19 CC(=O)C1(C)CO1 Y9156 [0,1,0,1,0,0|1,1,0]=4 334 B7R1.19 CC(=O)C1(F)CC1 7062AE [0,1,0,1,0,0|2,0,0]=4 335 B7R1.19 CC1(C(N)=O)CC1 W3452 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.19 NC(=O)C1(Br)CC1 0213AB [0,1,0,1,0,0|2,0,0]=4 337 B7R1.19 O=C(O)C1(Br)CC1 4830AC [0,1,0,1,0,0|1,0,0]=3