0 B6R0.1 C=CC(=O)OCC C19238 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.1 CC[C@H](C)\C=N/O C20312 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 CC[C@H](C)\C=N\O C19491 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.1 COCC(=O)OC C14601 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.1 N\C=C/C(=O)OO C20249 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.1 [*]C\C=C(\C)C[*] C02321 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 [*]OCC(=O)CO C02446 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 [*]SC(=O)C=C=C C04347 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.1 [*]SC(=O)CCC C05745 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.1 [*]SC(=O)\C=C\C C04246 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.1 [*]\C=C\C(=O)S[*] C00693 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 C=COC(C)=O C19309 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.1 C=COC(C)=O C19546 [1,0,0,0,0,0|1,0,1]=3 13 B5R0.1 CC(=O)NCN C02297 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 CC(C)=CC=O C07330 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.1 CC(C)=CCO C01390 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 CCCC(=O)O C00246 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 CCCC(C)=O C01949 [1,0,0,0,0,0|0,0,2]=3 18 B5R0.1 CCNC(C)=O C21404 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CCOC(C)=O C00849 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CCOC(N)=O C01537 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CNCC(=O)O C00213 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 CSCC(=O)O C03173 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 C\C=C\C(=O)O C01771 [1,0,0,0,0,0|1,0,0]=2 24 B5R0.1 N\C=C/C(=O)O C20253 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.1 O=C(O)\C=C/Cl C06615 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.1 O=C(O)\C=C\Cl C06614 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.1 O=C(O)\C=C\O C12069 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 O=CCC(=O)O C00222 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 [*]C(=O)OCC C04202 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 [*]\C=C\C(=O)O C11823 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.2 CCCCCC C11271 [1,0,0,0,0,0|0,0,3]=4 32 B5R0.2 CCNNCC C19227 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.2 ClC\C=C\CCl C19398 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.3 C=CC(=O)OC C19443 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.3 CCC(C)C=O C02223 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.3 CNC(=O)NC C16364 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.3 O=C(CO)CO C00184 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.3 P(=O)(OC)OC C19406 [1,0,0,0,0,0|3,0,0]=4 39 B7R0.2 CCC(=O)CC(=O)O C02233 [0,1,0,0,0,0|1,0,1]=3 40 B7R0.2 COC(=O)NC(N)=O C10899 [0,1,0,0,0,0|3,0,0]=4 41 B7R0.2 [*]SC(=O)CC(C)=O C05744 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.7 CCNC(=S)NCC C19400 [0,1,0,0,0,0|1,1,1]=4 43 B7R0.10 CCC(=O)C(O)CC C02948 [0,1,0,0,0,0|0,0,2]=3 44 B7R0.10 COC(=O)C(=O)OC C10900 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.10 C\C(=C\N)C(=O)OO C20250 [0,1,0,0,0,0|3,0,0]=4 46 B7R1.1 OCC1=CC=CO1 C20441 [0,0,0,1,0,0|1,0,2]=4 47 B7R1.2 CC1=CC(O)=NO1 C11103 [0,0,0,1,0,0|2,0,1]=4 48 B7R1.2 O=C1CCC(=O)N1 C07273 [0,0,0,1,0,0|2,0,0]=3 49 B7R1.2 O=C1CCC(=O)O1 C19524 [0,0,0,1,0,0|2,0,0]=3 50 B7R1.2 O=C1CNC(=O)N1 C05146 [0,0,0,1,0,0|3,0,0]=4 51 B7R1.2 O=C1CSC(=S)N1 C07280 [0,0,0,1,0,0|3,0,0]=4 52 B7R1.3 NC1=NCNC=C1 C02026 [0,0,0,1,0,0|3,0,0]=4 53 B7R1.3 O=C1C=CCCC1 C02395 [0,0,0,1,0,0|0,0,0]=1 54 B7R1.3 O=C1CCCCC1 C00414 [0,0,0,1,0,0|0,0,2]=3 55 B7R1.3 O=C1CCCCO1 C02240 [0,0,0,1,0,0|1,0,1]=3 56 B7R1.4 CN1CCCC1=O C11118 [0,0,0,1,0,0|1,0,2]=4 57 B7R1.4 NC1CCOC1=O C02926 [0,0,0,1,0,0|2,0,1]=4 58 B7R1.4 NC1CONC1=O C06682 [0,0,0,1,0,0|3,0,0]=4 59 B7R1.4 N[C@H]1CCOC1=O C19777 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.4 [C@@H]1(N)CONC1=O C08057 [0,0,0,1,0,0|3,0,0]=4 61 B7R1.15 O=C1C=C(O)C1=O C20592 [0,0,0,1,0,0|2,0,1]=4 62 B4R0.1 C=C(C)CCl C19363 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 C=CC(=C)C C16521 [2,0,0,0,0,0|1,0,0]=3 64 B4R0.1 C=CC(=C)Cl C19208 [2,0,0,0,0,0|1,0,1]=4 65 B4R0.1 C=CC(=C)Cl C19502 [2,0,0,0,0,0|1,0,1]=4 66 B4R0.1 C=CC(=O)O C00511 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.1 C=CC(=O)O C19501 [2,0,0,0,0,0|1,0,0]=3 68 B4R0.1 C=CC(C)=O C20701 [2,0,0,0,0,0|0,0,0]=2 69 B4R0.1 C=CC(N)=O C01659 [2,0,0,0,0,0|1,0,0]=3 70 B4R0.1 CC(=O)C=O C00546 [2,0,0,0,0,0|1,0,0]=3 71 B4R0.1 CC(=O)CN C01888 [2,0,0,0,0,0|1,0,0]=3 72 B4R0.1 CC(=O)CO C05235 [2,0,0,0,0,0|1,0,0]=3 73 B4R0.1 CC(=O)NN C07447 [2,0,0,0,0,0|2,0,0]=4 74 B4R0.1 CC(=O)NO C06808 [2,0,0,0,0,0|2,0,0]=4 75 B4R0.1 CC(C)=CCl C19206 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 CCC(=O)O C00163 [2,0,0,0,0,0|1,0,0]=3 77 B4R0.1 CCC(C)=O C02845 [2,0,0,0,0,0|0,0,0]=2 78 B4R0.1 CCC(C)N C18706 [2,0,0,0,0,0|1,0,1]=4 79 B4R0.1 CC[N+](=O)[O-] C01837 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.1 CNC(N)=O C16363 [2,0,0,0,0,0|2,0,0]=4 81 B4R0.1 COC(C)=O C17530 [2,0,0,0,0,0|1,0,0]=3 82 B4R0.1 COC(N)=O C19445 [2,0,0,0,0,0|2,0,0]=4 83 B4R0.1 N=CC(=O)O C15809 [2,0,0,0,0,0|2,0,0]=4 84 B4R0.1 NC(=O)CF C18675 [2,0,0,0,0,0|2,0,0]=4 85 B4R0.1 NCC(=O)O C00037 [2,0,0,0,0,0|2,0,0]=4 86 B4R0.1 O=C(Cl)CCl C14859 [2,0,0,0,0,0|2,0,0]=4 87 B4R0.1 O=C(O)CCl C06755 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.1 O=C(O)CF C06108 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.1 O=C(O)CO C00160 [2,0,0,0,0,0|2,0,0]=4 90 B4R0.1 O=C(O)CO C03547 [2,0,0,0,0,0|2,0,0]=4 91 B4R0.1 O=C(O)CS C02086 [2,0,0,0,0,0|2,0,0]=4 92 B4R0.1 O=C([O-])CF C18588 [2,0,0,0,0,0|2,0,0]=4 93 B4R0.1 O=CC(=O)O C00048 [2,0,0,0,0,0|2,0,0]=4 94 B4R0.1 [*]C(=O)C=O C00538 [2,0,0,0,0,0|2,0,0]=4 95 B4R0.1 [*]C(=O)C=O C01928 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.1 [*]C(=O)CO C03667 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.1 [*]C(=O)OC C03395 [2,0,0,0,0,0|2,0,0]=4 98 B4R0.1 [*]CC(=O)O C01812 [2,0,0,0,0,0|2,0,0]=4 99 B4R0.1 [*]NC(C)=O C02998 [2,0,0,0,0,0|2,0,0]=4 100 B4R0.1 [*]OC(C)=O C01883 [2,0,0,0,0,0|2,0,0]=4 101 B4R0.1 [*]OC(C)=O C03707 [2,0,0,0,0,0|2,0,0]=4 102 B4R0.1 [*]SC(C)=O C03939 [2,0,0,0,0,0|2,0,0]=4 103 B4R0.1 [*]SC(C)=O C04334 [2,0,0,0,0,0|2,0,0]=4 104 B4R0.2 C=CCCN C12244 [2,0,0,0,0,0|1,0,1]=4 105 B4R0.2 CCC=S=O C08389 [2,0,0,0,0,0|1,0,1]=4 106 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|0,0,2]=4 107 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|1,0,1]=4 108 B4R0.2 CCSCC C02272 [2,0,0,0,0,0|1,0,1]=4 109 B4R0.2 C\C=C\C=O C19377 [2,0,0,0,0,0|0,0,0]=2 110 B4R0.2 Cl\C=C/CCl C06610 [2,0,0,0,0,0|2,0,0]=4 111 B4R0.2 Cl\C=C\CCl C06609 [2,0,0,0,0,0|2,0,0]=4 112 B4R0.2 Cl\C=C\CCl C18627 [2,0,0,0,0,0|2,0,0]=4 113 B4R0.2 O=CCC=O C19440 [2,0,0,0,0,0|1,0,1]=4 114 B4R0.2 O=C\C=C/Cl C16348 [2,0,0,0,0,0|1,0,0]=3 115 B4R0.2 O=C\C=C\Cl C06613 [2,0,0,0,0,0|1,0,0]=3 116 B4R0.2 OC\C=C/Cl C06612 [2,0,0,0,0,0|2,0,0]=4 117 B4R0.2 OC\C=C\Cl C06611 [2,0,0,0,0,0|2,0,0]=4 118 B6R0.2 CC(=O)CC(=O)O C00164 [1,1,0,0,0,0|1,0,1]=4 119 B6R0.2 CC(=O)CC(=O)[O-] C17688 [1,1,0,0,0,0|1,0,1]=4 120 B6R0.2 CC(=O)CC(C)=O C15499 [1,1,0,0,0,0|0,0,1]=3 121 B6R0.2 CC(=O)CC(C)C C19263 [1,1,0,0,0,0|0,0,2]=4 122 B6R0.2 CC(=O)CC(N)=O C11106 [1,1,0,0,0,0|1,0,1]=4 123 B6R0.3 C=C(C)C(=O)OC C14527 [1,1,0,0,0,0|2,0,0]=4 124 B6R0.3 C=C(C)C(=O)OC C19504 [1,1,0,0,0,0|2,0,0]=4 125 B6R0.3 CC(=O)\C(C)=N\O C07509 [1,1,0,0,0,0|2,0,0]=4 126 B6R0.3 CCC(=N)C(=O)O C20905 [1,1,0,0,0,0|1,0,1]=4 127 B6R0.3 CCC(=O)C(=O)O C00109 [1,1,0,0,0,0|1,0,1]=4 128 B6R0.3 C\C=C(/C)C(=O)O C08279 [1,1,0,0,0,0|1,0,0]=3 129 B6R0.3 C\C=C(/N)C(=O)O C17234 [1,1,0,0,0,0|1,0,0]=3 130 B6R0.4 CC(=O)SCCN C03537 [1,1,0,0,0,0|1,0,1]=4 131 B6R0.4 [*]CCNC(C)=O C15535 [1,1,0,0,0,0|1,0,1]=4 132 B6R0.6 CCC\C=C\C=O C08497 [1,1,0,0,0,0|1,0,0]=3 133 B6R0.6 CC\C=C/CC=O C16310 [1,1,0,0,0,0|1,0,0]=3 134 B6R0.6 CC\C=C/CCO C08492 [1,1,0,0,0,0|0,0,1]=3 135 B6R0.6 C\C=C\C=C\C=O C19249 [1,1,0,0,0,0|0,0,2]=4 136 B6R0.9 CCN(CC)N=O C14422 [1,1,0,0,0,0|1,0,1]=4 137 B6R0.9 C\C=C(/CC)CO C02893 [1,1,0,0,0,0|0,0,1]=3 138 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,2,0,0,0,0|1,0,1]=4 139 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,2,0,0,0,0|0,0,1]=3 140 B8R0.5 CCOC(=O)CC(C)C C12290 [0,2,0,0,0,0|0,0,2]=4 141 B8R0.5 CCOC(=O)C[C@@H](C)O C03499 [0,2,0,0,0,0|0,0,2]=4 142 B8R0.23 CC(C)C(=O)CC(=O)O C03467 [0,2,0,0,0,0|1,0,1]=4 143 B8R0.3 C\C=C(/C)C(=O)OCC C08487 [0,2,0,0,0,0|0,0,0]=2 144 B8R0.6 CCCCCC(=O)CC C17145 [0,2,0,0,0,0|0,0,2]=4 145 B8R0.6 [*]SC(=O)\C=C\CCC C05748 [0,2,0,0,0,0|2,0,0]=4 146 B8R0.8 C\C=C\CC(=O)C(=O)O C06761 [0,2,0,0,0,0|1,0,1]=4 147 B6R1.2 O=C1C=CCO1 C17601 [1,0,0,1,0,0|1,0,0]=3 148 B6R1.2 O=C1C=CNO1 C20891 [1,0,0,1,0,0|2,0,0]=4 149 B6R1.2 O=C1CC=CO1 C17602 [1,0,0,1,0,0|1,0,1]=4 150 B6R1.2 O=C1CCCC1 C00557 [1,0,0,1,0,0|0,0,2]=4 151 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|1,0,1]=4 152 B6R1.2 O=C1CNC=N1 C06195 [1,0,0,1,0,0|2,0,0]=4 153 B6R1.5 CC1CC(=O)O1 C19201 [1,0,0,1,0,0|1,0,1]=4 154 B6R1.1 C1=NCCCC1 C06181 [1,0,0,1,0,0|1,0,1]=4 155 B8R1.1 NCC1=CC(=O)NO1 C08311 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,1,0,1,0,0|0,0,0]=2 157 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,1,0,1,0,0|0,0,1]=3 158 B8R1.4 O=C1CCCC(=O)N1 C07275 [0,1,0,1,0,0|1,0,0]=3 159 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,1,0,0|0,0,2]=4 160 B8R1.4 O=C1CCNC(=O)N1 C00429 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.18 CN1CC(=O)NC1=N C00791 [0,1,0,1,0,0|2,0,0]=4 162 B8R1.18 CN1CC(=O)NC1=O C02565 [0,1,0,1,0,0|2,0,0]=4 163 B8R1.2 CCC1=CC=CC=C1 C07111 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,1,0,1,0,0|1,0,1]=4 165 B8R1.5 O=C1CCCCC1=O C06105 [0,1,0,1,0,0|0,0,1]=3 166 B8R1.5 O=C1CCCCC1O C01147 [0,1,0,1,0,0|0,0,2]=4 167 B8R1.22 O=C1CCCCCN1 C06593 [0,1,0,1,0,0|0,0,2]=4 168 B8R1.22 O=C1CCCCCO1 C01880 [0,1,0,1,0,0|0,0,2]=4 169 B8R1.11 C=CN1CCCC1=O C19548 [0,1,0,1,0,0|1,0,1]=4