0 B5R0.1 CC(O)CNN 6211AD [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCC=C(F)F 2794AE [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CCNC(=O)Cl Y1298 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CCSC(=S)[S-] Y8841 [0,0,0,0,0,0|1,2,0]=3 4 B5R0.1 CNCC(F)F 8439AH [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 C[C@H](O)CC#N 4512AA [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 NCCC(N)=O 6432AB [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 CCC(=O)S Y1833 [1,0,0,0,0,0|0,1,0]=2 8 B4R0.1 O=CC(=O)[O-] 6895AF [1,0,0,0,0,0|1,0,2]=4 9 B4R0.2 C=C=CCC 4475AL [1,0,0,0,0,0|1,0,2]=4 10 B4R0.2 C=C\C=C/C 7414AL [1,0,0,0,0,0|1,0,2]=4 11 B4R0.2 CCC=NO 0148AQ [1,0,0,0,0,0|1,0,1]=3 12 B4R0.2 CCSCC E138 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.2 CNCCBr 8487AH [1,0,0,0,0,0|2,0,1]=4 14 B4R0.2 CNCCF 1721AJ [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 CNCCF 8506AH [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 CSCCN 6224AD [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 C\C=C/CO 5583AB [1,0,0,0,0,0|0,0,3]=4 18 B4R0.2 C\C=C\CBr 8491AJ [1,0,0,0,0,0|2,0,1]=4 19 B4R0.2 NCCON 6473AB [1,0,0,0,0,0|3,0,0]=4 20 B6R0.1 CCCC(=O)OC 8838AJ [0,1,0,0,0,0|0,0,0]=1 21 B6R0.1 CCCC(Cl)CC 6028AL [0,1,0,0,0,0|2,0,1]=4 22 B6R0.1 CCCC(Cl)CCl 7311AF [0,1,0,0,0,0|2,0,1]=4 23 B6R0.1 CCNC(C)CO 8218AD [0,1,0,0,0,0|2,0,1]=4 24 B6R0.1 CCOC(C)CO 2072AL [0,1,0,0,0,0|2,0,1]=4 25 B6R0.1 COC(=N)CCCl 3040AC [0,1,0,0,0,0|2,0,0]=3 26 B6R0.1 COC(=N)CCCl W4440 [0,1,0,0,0,0|2,0,0]=3 27 B6R0.1 COC(=O)NC=O 3236AB [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 COCC(N)=NO 6397AC [0,1,0,0,0,0|2,0,0]=3 29 B6R0.1 COC[C@H](C)CO 5230AC [0,1,0,0,0,0|2,0,1]=4 30 B6R0.1 OCC[C@@H](O)CO W7968 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.2 CC(=O)CN(C)C 4784AD [0,1,0,0,0,0|2,0,0]=3 32 B6R0.2 CC(Br)CC(C)Br 5299AL [0,1,0,0,0,0|2,0,1]=4 33 B6R0.2 CC(C)=CC(C)C 5316AL [0,1,0,0,0,0|2,0,1]=4 34 B6R0.2 O=C(O)CC(F)F Z1905 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 C=C[C@@H](N)C(=O)O 7467AB [0,1,0,0,0,0|0,0,2]=3 36 B6R0.3 CC(=O)[C@@H](N)CO 5840AA [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 C[C@H](CN)C(=O)O 0884AB [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 C[C@H](CO)C(=O)O 9932AA [0,1,0,0,0,0|1,0,0]=2 39 B6R0.3 C\C=C(/C)C(=O)Cl 3889AL [0,1,0,0,0,0|1,0,2]=4 40 B6R0.3 NC(CF)C(=O)O 8475AA [0,1,0,0,0,0|1,0,0]=2 41 B6R0.3 NCC(F)C(=O)O X2955 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.3 N[C@@H](CO)C(=O)O Z6084 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.3 O=C(O)C(Br)CF 0454AQ [0,1,0,0,0,0|1,0,0]=2 44 B6R0.4 C=CCOC(N)=O 0515AQ [0,1,0,0,0,0|1,0,2]=4 45 B6R0.4 CC(C)=CCCO 1893AC [0,1,0,0,0,0|2,0,1]=4 46 B6R0.4 CC(N)CCCN U481 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.4 CCCC[Sn](=O)O 8518AL [0,1,0,0,0,0|1,0,0]=2 48 B6R0.4 CCOCC(C)N 0535AD [0,1,0,0,0,0|2,0,1]=4 49 B6R0.4 C\C=C\CC(=O)O 6149AL [0,1,0,0,0,0|0,0,1]=2 50 B6R0.4 N#CCNC(N)=O X4454 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.5 CC(C)(O)CCN 8810AD [0,1,0,0,0,0|2,0,1]=4 52 B6R1.2 CC1=CCCO1 0728AQ [0,0,0,1,0,0|1,0,1]=3 53 B6R1.2 OC1CCSC1 Y1949 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.5 C=C1CC(N)C1 7094AC [0,0,0,1,0,0|3,0,0]=4 55 B6R1.5 CC1CC(O)C1 0711AB [0,0,0,1,0,0|1,0,1]=3 56 B6R1.8 CCC1CC1N 1705AJ [0,0,0,1,0,0|2,0,1]=4 57 B6R1.11 O=C(O)C1CO1 4445AJ [0,0,0,1,0,0|1,0,0]=2 58 B6R1.11 O=C(O)[C@@H]1CN1 9211AA [0,0,0,1,0,0|1,0,0]=2 59 B6R1.11 O=C(O)[C@H]1CN1 1874AC [0,0,0,1,0,0|1,0,0]=2 60 B6R1.11 [C@@H]1(C(=O)[O-])CO1 0147AF [0,0,0,1,0,0|1,0,1]=3 61 B3R0.1 C=CCF 0124AF [2,0,0,0,0,0|1,0,1]=4 62 B3R0.1 FCCF 6901AE [2,0,0,0,0,0|2,0,0]=4 63 B3R0.1 NCCN Y1426 [2,0,0,0,0,0|2,0,0]=4 64 B3R0.2 CC(=O)O O309 [2,0,0,0,0,0|0,0,0]=2 65 B3R0.2 CC(=O)[O-] E849 [2,0,0,0,0,0|0,0,1]=3 66 B3R0.2 O=C([O-])[O-] 8474AF [2,0,0,0,0,0|1,0,1]=4 67 B3R0.2 O=[Si](O)O 8695AF [2,0,0,0,0,0|1,1,0]=4 68 B5R0.3 CC[C@@H](C)CO 1205AL [1,1,0,0,0,0|1,0,1]=4 69 B5R0.3 NNC(=O)CCl 9693AF [1,1,0,0,0,0|2,0,0]=4 70 B5R0.3 O=CC(O)CO 7054AF [1,1,0,0,0,0|1,0,1]=4 71 B5R0.5 CC(=O)C(C)N X5091 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.5 CC(O)C(=O)O Y1768 [1,1,0,0,0,0|0,0,0]=2 73 B5R0.5 C[C@H](O)[C@H](C)O H556 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.5 O=C(O)C(=O)O 7152AB [1,1,0,0,0,0|1,0,1]=4 75 B5R0.2 C=CC\C=C/C 0307AQ [1,1,0,0,0,0|1,0,1]=4 76 B5R0.2 CCCC#CI 4943AL [1,1,0,0,0,0|1,0,1]=4 77 B5R0.2 CCSCCN 4637AB [1,1,0,0,0,0|1,0,1]=4 78 B5R0.2 O=CNCCO 0539AQ [1,1,0,0,0,0|1,0,0]=3 79 B5R0.2 OC\C=C\CCl 9318AA [1,1,0,0,0,0|1,0,1]=4 80 B5R0.2 OC\C=C\CO Z3450 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.2 CC(=O)OC(Br)CBr V0729 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.2 CC[C@@H](C)CC(=O)O 8695AA [0,2,0,0,0,0|0,0,0]=2 83 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [0,2,0,0,0,0|0,0,0]=2 84 B7R0.2 CNC(=O)CC(=O)O 3048AE [0,2,0,0,0,0|0,0,1]=3 85 B7R0.2 CNC(=O)CC(C)N 5418AE [0,2,0,0,0,0|1,0,0]=3 86 B7R0.2 CNC(C)CC(=O)O 5359AD [0,2,0,0,0,0|0,0,0]=2 87 B7R0.2 COC(=O)CC(=N)N 7010AJ [0,2,0,0,0,0|1,0,1]=4 88 B7R0.2 COC(=O)CC(C)N TMBA004 [0,2,0,0,0,0|0,0,0]=2 89 B7R0.2 CO\C(C)=C\C(=O)O 4935AD [0,2,0,0,0,0|0,0,2]=4 90 B7R0.2 NC[C@@H](N)CC(=O)O 6866AA [0,2,0,0,0,0|0,0,0]=2 91 B7R0.2 NC[C@H](N)CC(=O)O 6865AA [0,2,0,0,0,0|0,0,0]=2 92 B7R0.3 C=CC(=O)NCCC 3769AL [0,2,0,0,0,0|1,0,0]=3 93 B7R0.3 CCCCC(=O)CCl 6831AD [0,2,0,0,0,0|1,0,0]=3 94 B7R0.3 CCO\C=C(/C)C=O 3175AE [0,2,0,0,0,0|1,0,1]=4 95 B7R0.3 CNC(=O)CCCO 2742AL [0,2,0,0,0,0|1,0,0]=3 96 B7R0.5 CC(CCN)C(=O)O 5853AB [0,2,0,0,0,0|0,0,0]=2 97 B7R0.5 CCCC(C)C(C)=O 2081AB [0,2,0,0,0,0|1,0,0]=3 98 B7R0.5 CCC[C@H](Cl)C(=O)O Z6042 [0,2,0,0,0,0|0,0,0]=2 99 B7R0.5 CNC[C@H](N)C(=O)O Q370 [0,2,0,0,0,0|0,0,0]=2 100 B7R0.5 CNC[C@H](N)C(=O)O X6422 [0,2,0,0,0,0|0,0,0]=2 101 B7R0.5 C[Se]C[C@H](N)C(=O)O 0288AP [0,2,0,0,0,0|0,0,0]=2 102 B7R0.5 NCCC(F)C(=O)O 0888AE [0,2,0,0,0,0|0,0,0]=2 103 B7R0.5 NCCC(N)C(=O)O 3213AB [0,2,0,0,0,0|0,0,0]=2 104 B7R0.7 CCC[C@H](N)CCO 0636AC [0,2,0,0,0,0|1,0,1]=4 105 B7R0.7 CCC[C@H](N)CCO 9828AB [0,2,0,0,0,0|1,0,1]=4 106 B7R0.7 CCOC(=O)NOC 2240AE [0,2,0,0,0,0|1,0,0]=3 107 B7R0.10 CCC(=O)C(=O)OC W5987 [0,2,0,0,0,0|0,0,1]=3 108 B7R0.10 CNC(=O)C(C)NC 7051AE [0,2,0,0,0,0|2,0,0]=4 109 B7R0.10 CNC(C)C(=O)OC TMA004 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.10 COC(=O)C(Cl)CO 0534AQ [0,2,0,0,0,0|1,0,0]=3 111 B7R0.10 COC(=O)C(O)CN 7006AJ [0,2,0,0,0,0|1,0,0]=3 112 B7R0.10 O=C[C@H](O)[C@@H](O)CO 6454AC [0,2,0,0,0,0|1,0,1]=4 113 B7R0.9 CC(O)CC(C)(C)N 3701AE [0,2,0,0,0,0|1,0,1]=4 114 B7R0.9 C[As+](C)(C)CC(=O)[O-] 0064AQ [0,2,0,0,0,0|1,0,1]=4 115 B7R0.16 CC(=O)C(F)C(C)=O 1795AC [0,2,0,0,0,0|1,0,1]=4 116 B7R0.16 CC(=O)C(N)C(=O)O 0001AC [0,2,0,0,0,0|0,0,1]=3 117 B7R0.13 CC(Cl)(CCl)C(=O)O 7191AF [0,2,0,0,0,0|1,0,0]=3 118 B7R0.13 CC[C@@](C)(N)C(=O)O 1199AL [0,2,0,0,0,0|0,0,0]=2 119 B7R0.13 COC(C)(C)C(C)=O X6059 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.13 C[C@@](N)(CS)C(=O)O 0588AP [0,2,0,0,0,0|1,0,0]=3 121 B7R0.13 C[C@](N)(CS)C(=O)O 0585AP [0,2,0,0,0,0|1,0,0]=3 122 B7R0.15 CCC(CC)C(N)=S Y4882 [0,2,0,0,0,0|1,1,0]=4 123 B7R0.15 CCC(NC)C(N)=O 1348AD [0,2,0,0,0,0|1,0,0]=3 124 B7R0.15 CNC(CS)C(=O)O 4317AD [0,2,0,0,0,0|1,0,0]=3 125 B7R0.15 COC(OC)C(N)=O 0254AF [0,2,0,0,0,0|2,0,0]=4 126 B7R0.15 NC[C@@H](CO)C(=O)O 5747AC [0,2,0,0,0,0|1,0,0]=3 127 B7R0.15 NC[C@H](CO)C(=O)O 4046AA [0,2,0,0,0,0|1,0,0]=3 128 B7R0.4 C=C(C)CC\C=C\C 5695AL [0,2,0,0,0,0|2,0,0]=4 129 B7R0.4 CC(O)CCCCO 7560AF [0,2,0,0,0,0|1,0,1]=4 130 B7R0.4 CCC\C=C\B(O)O X4901 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.4 NCCNCC(=O)O W4767 [0,2,0,0,0,0|0,0,0]=2 132 B7R0.6 CC(=O)CC[N+](=O)[O-] 2788AL [0,2,0,0,0,0|1,0,1]=4 133 B7R0.6 CC(C)=CCC(C)C 5373AL [0,2,0,0,0,0|2,0,0]=4 134 B7R0.8 CC(C)(O)CCCO 2777AL [0,2,0,0,0,0|1,0,1]=4 135 B7R0.8 CS(=O)(=O)CCCN Y9638 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.8 CS(=O)(=O)CCC[NH3+] 8708AD [0,2,0,0,0,0|1,0,1]=4 137 B5R1.2 O=C1CNC1 3824AJ [1,0,0,1,0,0|2,0,0]=4 138 B7R1.1 CCC1=CCCC1 4839AL [0,1,0,1,0,0|2,0,0]=4 139 B7R1.2 CC1CNC(=O)C1 X7991 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.2 CC1CNC(=O)O1 8398AC [0,1,0,1,0,0|0,0,0]=2 141 B7R1.2 CC1CSC(=O)S1 0954AB [0,1,0,1,0,0|0,1,0]=3 142 B7R1.2 C[C@@H]1C[C@@H](O)CN1 0634AC [0,1,0,1,0,0|1,0,1]=4 143 B7R1.2 C[C@H]1C[C@H](O)CN1 1991AA [0,1,0,1,0,0|1,0,1]=4 144 B7R1.2 NC1CCC(O)C1 6561AA [0,1,0,1,0,0|1,0,1]=4 145 B7R1.2 N[C@@H]1CC[C@H](O)C1 0868AA [0,1,0,1,0,0|1,0,1]=4 146 B7R1.2 N[C@@H]1CNC(=O)C1 9184AH [0,1,0,1,0,0|1,0,0]=3 147 B7R1.2 N[C@H]1CC[C@H](O)C1 Z1703 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.2 N[C@H]1CNC(=O)C1 9015AH [0,1,0,1,0,0|1,0,0]=3 149 B7R1.2 O=C1C=CC(Br)O1 5337AB [0,1,0,1,0,0|0,0,2]=4 150 B7R1.2 O=C1C=C[C@@H](O)C1 1307AL [0,1,0,1,0,0|1,0,1]=4 151 B7R1.2 O=C1C=C[C@H](O)C1 1131AL [0,1,0,1,0,0|1,0,1]=4 152 B7R1.2 O=C1CCC(F)C1 3909AA [0,1,0,1,0,0|1,0,0]=3 153 B7R1.2 O=C1C[C@@H](S)CN1 1221AL [0,1,0,1,0,0|1,0,0]=3 154 B7R1.3 CC1=NCCNC1 3262AJ [0,1,0,1,0,0|2,0,0]=4 155 B7R1.3 O=C1C=COCC1 2954AC [0,1,0,1,0,0|1,0,1]=4 156 B7R1.3 O=C1CNCCO1 W6328 [0,1,0,1,0,0|0,0,0]=2 157 B7R1.4 CC1CSCC1=O 6972AB [0,1,0,1,0,0|2,0,0]=4 158 B7R1.4 N[C@H]1CCC[C@H]1O 3503AB [0,1,0,1,0,0|1,0,1]=4 159 B7R1.4 N[C@H]1CCSC1=O 1317AA [0,1,0,1,0,0|0,1,0]=3 160 B7R1.4 O=C1CCNC1=O 4537AB [0,1,0,1,0,0|1,0,1]=4 161 B7R1.4 O=C1NCCC1Br 2391AL [0,1,0,1,0,0|1,0,0]=3 162 B7R1.10 NCC1CC(O)C1 8510AA [0,1,0,1,0,0|1,0,1]=4 163 B7R1.10 NC[C@H]1C[C@H](O)C1 2731AD [0,1,0,1,0,0|1,0,1]=4 164 B7R1.10 O=C1CC(CCl)C1 2253AL [0,1,0,1,0,0|1,0,0]=3 165 B7R1.15 C[C@@H]1NC(=O)[C@H]1N Z1696 [0,1,0,1,0,0|1,0,0]=3 166 B7R1.22 C#CC(O)C1CC1 8412AA [0,1,0,1,0,0|1,0,1]=4 167 B7R1.22 NC(CO)C1CC1 X3745 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.12 CC1CC1C(N)=O 0078AF [0,1,0,1,0,0|1,0,0]=3 169 B7R1.16 CC1(O)CC(N)C1 6467AA [0,1,0,1,0,0|1,0,1]=4 170 B7R1.16 O=C1CC(F)(F)C1 2059AJ [0,1,0,1,0,0|2,0,0]=4 171 B7R1.16 O=S1(=O)CC(Cl)C1 X6901 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.20 N=C(N)CC1CC1 0968AB [0,1,0,1,0,0|2,0,0]=4 173 B7R1.18 O=C(O)C1CSC1 1921AC [0,1,0,1,0,0|0,0,0]=2 174 B7R1.19 CC1(C(=O)O)CO1 1809AJ [0,1,0,1,0,0|1,0,0]=3 175 B7R1.26 CC(C)(O)C1CC1 Y4733 [0,1,0,1,0,0|1,0,1]=4 176 B7R2.1 C1CC1C2CO2 9404AJ [0,0,0,2,0,0|1,0,1]=4