0 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C(=O)C(S)CO S612626 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 C/C(=C\Br)/CO S881295 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.3 C/C(=N\O)/CS R262161 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.3 C=CC(C)C#N PH011344 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.3 CCC(=O)CO R277614 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.3 CCC(C)NN PH019109 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.3 CNC(=O)CCl OTV000964 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 CNC(=O)NN CDS019843 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.3 CSC(=S)NN PH008635 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,0,0,0,0,0|3,0,1]=4 11 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,1]=4 19 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.1 C(=O)CC(C)OC T278319 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|0,0,2]=3 30 B6R0.1 CCC(C)NC=O S620394 [0,1,0,0,0,0|0,0,2]=3 31 B6R0.1 COC(=O)/C=C\I SYX00331 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.3 C(=O)C(=C(Cl)Cl)Cl S893986 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|0,0,1]=2 38 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.3 CCC(C)C(=O)N S799637 [0,1,0,0,0,0|0,0,2]=3 41 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.3 CCC(N)C(=O)N S784044 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.3 CNC(C)C(=O)N CBR00065 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.8 C(=O)C(C)(C)CO R425931 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.8 C=CC(C)(C)CC R289280 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,1,0,0,0,0|1,0,2]=4 51 B6R1.2 CC1=CC=NN1 CDS002430 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.2 CC1=COC=C1 CDS019631 [0,0,0,1,0,0|0,0,2]=3 53 B6R1.2 ClC1=CNN=C1 CDS019988 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 NC1=CSC=C1 PHB00043 [0,0,0,1,0,0|1,1,1]=4 55 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|0,0,2]=3 56 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,0,0|1,0,1]=3 57 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 58 B3R0.1 C=C[Hg]Cl S881899 [2,0,0,0,0,0|2,0,0]=4 59 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,2]=4 60 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,1]=4 61 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|2,0,0]=4 62 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|1,0,0]=3 63 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|1,0,0]=3 64 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,1]=4 65 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,1]=4 66 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|0,0,1]=3 69 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|0,0,1]=3 70 B5R0.1 C=COC(=O)C S458201 [1,1,0,0,0,0|0,0,1]=3 71 B5R0.1 CC(=O)/C=C\N S312274 [1,1,0,0,0,0|0,0,1]=3 72 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|0,0,1]=3 73 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|0,0,2]=4 74 B5R0.1 CNCC(=O)C CBR02406 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 CONC(=O)N S802999 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.1 NCCC(=O)N CDS000027 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.1 O=C(O)/C=C/Cl R426903 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.1 O=C(O)/C=C\I PH010791 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,0]=2 82 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|0,0,0]=2 83 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|0,0,0]=2 84 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|0,0,0]=2 85 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|0,0,1]=3 87 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|0,1,1]=4 90 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.5 O=C(O)C(=O)O S647829 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|0,0,2]=4 93 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|0,0,2]=4 94 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|0,0,2]=4 95 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|0,0,1]=3 96 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|0,0,2]=4 98 B7R0.2 CNC(=O)NC(=O)C S411868 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.2 COC(=O)NC(=O)N S876178 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.3 C(=O)C(=C)CCCC R425885 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.5 CC(=O)N(C)CCN PH019599 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,0,1]=4 109 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,1]=4 110 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|1,0,1]=4 111 B7R0.5 CCCC(=C(C)C)C R289469 [0,2,0,0,0,0|1,0,1]=4 112 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|0,0,2]=4 114 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|0,0,2]=4 115 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|0,0,2]=4 116 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|0,0,0]=2 117 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|0,0,2]=4 118 B7R0.7 CCC/C(=C/C#N)/C PH010112 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|0,0,0]=2 120 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|1,0,1]=4 121 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.10 COC(=O)C(=O)NN PH011621 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|0,0,2]=4 125 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|0,0,2]=4 128 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.15 CCC(CC)C(=O)C PH016168 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.15 CCC(CC)C(=O)N S378488 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.15 N#C/C(=C/[O-])/C(=O)N S883859 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,2,0,0,0,0|0,0,1]=3 135 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,2,0,0,0,0|1,0,0]=3 136 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,2,0,0,0,0|2,0,0]=4 137 B7R0.16 NC(=O)C(=C(Cl)Cl)Cl PH002333 [0,2,0,0,0,0|2,0,0]=4 138 B7R0.16 O=C(O)C(=C(Cl)Cl)Cl S893994 [0,2,0,0,0,0|2,0,0]=4 139 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|1,0,1]=4 140 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|1,0,1]=4 141 B7R1.1 BrCC1=CSC=C1 CDS022029 [0,1,0,1,0,0|0,1,1]=4 142 B7R1.1 CC=C1CCCC1 S431559 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.1 CCC1=CNN=C1 CBR01738 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.1 NCC1=COC=C1 CDS008929 [0,1,0,1,0,0|0,0,2]=4 145 B7R1.1 O=CC1=CC=NN1 CDS003145 [0,1,0,1,0,0|1,0,1]=4 146 B7R1.1 O=CC1=CNN=N1 CDS009687 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.1 O=CC1=NNC=C1 CDS009918 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.1 O=CC1=NOC=C1 CDS009683 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|0,0,2]=4 150 B7R1.1 OCC1=CNN=C1 CDS015812 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.2 CC1=CSC(=N1)Br CDS007616 [0,1,0,1,0,0|1,1,0]=4 152 B7R1.2 CC1=CSC(=N1)N S366536 [0,1,0,1,0,0|1,1,0]=4 153 B7R1.2 CC1=NC=C(N1)I ANV00066 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.2 CC1=NOC(=N1)C PH016136 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.2 CN1C=C(C=N1)N CDS019978 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.3 CC1=CC=NC=C1 T256412 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.3 CC1=CC=NC=C1 T330418 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.4 CC1=C(C=NN1)N CBR02396 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.4 CC1=C(C=NO1)I CDS015521 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.4 CC1=C(N=CN1)Br CDS022318 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|0,0,2]=4 168 B7R1.4 CC1=NNC=C1I BML00217 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.6 COC=C1COC1 SYX00441 [0,1,0,1,0,0|0,0,2]=4 171 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|0,0,2]=4 172 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|0,0,2]=4 173 B7R1.25 CC1(COC1)C=O CDS006155 [0,1,0,1,0,0|0,0,2]=4 174 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.17 CC1=CCS1(=O)=O T169978 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.18 NC(=O)C1CCC1 S680745 [0,1,0,1,0,0|0,0,2]=4 177 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|1,0,1]=4