0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 C(=O)NC(C)C S378380 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|0,0,0]=0 4 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CCOC(=S)N PH003667 [0,0,0,0,0,0|1,1,2]=4 7 B5R0.1 CCOC(=S)[S-] R464988 [0,0,0,0,0,0|1,1,2]=4 8 B5R0.1 CCOC(=S)[S-] R533475 [0,0,0,0,0,0|1,1,2]=4 9 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 COCC(=O)N S371874 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 CONC(=O)N S802999 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 NCCC(=O)N CDS000027 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 O=C(O)/C=C/Cl R426903 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 O=C(O)/C=C\I PH010791 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|0,1,1]=3 23 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 O=S(O)O[TlH2] S826111 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.1 CCOC(=O)NC PH010865 [0,1,0,0,0,0|0,0,2]=3 32 B6R0.1 CCOC(=O)N[O-] S859273 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|0,1,2]=4 34 B6R0.1 CNCC(=O)NC CBR00235 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.1 CNCC(=O)OC PH006931 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.1 COC(=O)/C=C\I SYX00331 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|0,1,1]=3 41 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.2 N=C(N)NC(=O)N S414786 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.2 N=C(N)NC(=O)N S414980 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.2 NC(=O)CC(=O)O S937436 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.4 C=CCNC(=N)N S815497 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.4 C=CCNC(=O)C EME00415 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.4 C=CCNC(C)C CBR02371 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.4 C=CCOC(=S)N PH008714 [0,1,0,0,0,0|1,1,0]=3 58 B6R0.4 C=CCSC(=N)N PH012122 [0,1,0,0,0,0|2,1,0]=4 59 B6R0.4 C=COCC(=C)C T284386 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|0,0,2]=3 62 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.4 CCC#CC(=O)C CDS000006 [0,1,0,0,0,0|1,0,2]=4 64 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|0,1,2]=4 65 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|0,1,2]=4 66 B6R0.5 C=CCC(C)(C)O S437506 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.5 C=CCS(=O)(=O)Cl CDS002116 [0,1,0,0,0,0|3,0,0]=4 68 B6R0.5 C=CCS(=O)(=O)O PH008546 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.5 C=CCS(=O)(=O)[O-] CDS010541 [0,1,0,0,0,0|3,0,0]=4 70 B6R1.2 BrC1=CC=CO1 CDS020809 [0,0,0,1,0,0|1,0,1]=3 71 B6R1.2 CC1=CC=NN1 CDS002430 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.2 CC1=COC=C1 CDS019631 [0,0,0,1,0,0|3,0,0]=4 73 B6R1.2 CC1=NC=CS1 CDS000301 [0,0,0,1,0,0|1,1,0]=3 74 B6R1.2 CC1=NNC=N1 CDS020176 [0,0,0,1,0,0|3,0,0]=4 75 B6R1.2 N1C=CN=C1N CDS020502 [0,0,0,1,0,0|3,0,0]=4 76 B6R1.2 NC1=NC=CS1 R646520 [0,0,0,1,0,0|2,1,0]=4 77 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|1,0,0]=2 78 B6R1.2 O=C1NC=CN1 CBR02030 [0,0,0,1,0,0|2,0,0]=3 79 B6R1.2 S=C1NC=CS1 PH000321 [0,0,0,1,0,0|1,2,0]=4 80 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|2,0,1]=4 81 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 82 B3R0.1 C=C[Hg]Cl S881899 [2,0,0,0,0,0|2,0,0]=4 83 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,0]=3 84 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,0]=2 85 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,0]=2 86 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|1,0,1]=4 87 B5R0.3 Br/C=C(\Br)/CBr S53202 [1,1,0,0,0,0|2,0,0]=4 88 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.3 C=CC(C)C#N PH011344 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|0,0,2]=4 91 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,2]=4 92 B5R0.3 CNC(=O)CCl OTV000964 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.3 CNC(=O)NN CDS019843 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,0]=2 96 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|1,0,0]=3 98 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|1,0,0]=3 99 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|0,0,2]=4 100 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|0,0,2]=4 101 B5R0.5 O=C(O)C(=O)O S647829 [1,1,0,0,0,0|2,0,0]=4 102 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|0,1,1]=4 105 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|0,1,1]=4 106 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|0,0,0]=2 107 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|0,0,2]=4 110 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,2,0,0,0,0|2,0,0]=4 111 B7R0.2 CNC(=O)NC(=O)C S411868 [0,2,0,0,0,0|1,0,1]=4 112 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.2 COC(=O)NC(=O)N S876178 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.3 C#CC(=O)OCC=C PH008724 [0,2,0,0,0,0|0,0,1]=3 119 B7R0.3 C=CCOC(=O)C=C S459836 [0,2,0,0,0,0|0,0,1]=3 120 B7R0.3 C=CCOC(=O)CBr PH008698 [0,2,0,0,0,0|0,0,0]=2 121 B7R0.3 C=CCOC(C)C=C T284599 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.3 CCCOC(=O)CBr PH011324 [0,2,0,0,0,0|0,0,2]=4 123 B7R0.3 CCCOC(=O)CCl S431443 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.3 CCCOC(=O)CN PH019063 [0,2,0,0,0,0|0,0,2]=4 125 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|0,0,2]=4 126 B7R0.3 CNC(=O)OCCCl L163082 [0,2,0,0,0,0|0,0,2]=4 127 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|0,0,2]=4 128 B7R0.5 C=CCC(O)C(=C)C S881163 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.5 CCOC(=O)C(Br)Br PH011431 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|0,0,2]=4 133 B7R0.5 CCOC(=O)N(C)N PH007944 [0,2,0,0,0,0|0,0,2]=4 134 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|0,0,2]=4 135 B7R0.7 CCOC(=O)CNC PH000310 [0,2,0,0,0,0|0,0,2]=4 136 B7R0.7 CCOC(=O)CNN CDS009912 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.7 CCOC(=O)NNC PH007943 [0,2,0,0,0,0|0,0,2]=4 138 B7R0.7 CCOC(=O)NOC PH005154 [0,2,0,0,0,0|0,0,2]=4 139 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,2,0,0,0,0|1,0,0]=3 141 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.4 C#CCOCC(=O)C S38874 [0,2,0,0,0,0|0,0,2]=4 143 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.4 C=CCCOC(=O)C S510343 [0,2,0,0,0,0|0,0,0]=2 145 B7R0.4 C=CCOCC(=O)O CDS023318 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.4 C=COCCN(C)C S441066 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.4 CC(=O)OCCCS S786683 [0,2,0,0,0,0|0,0,2]=4 148 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.4 CSCCOC(=O)C S375721 [0,2,0,0,0,0|0,0,2]=4 150 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.6 C=C(C)COC(=O)N S352055 [0,2,0,0,0,0|1,0,0]=3 152 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,2,0,0,0,0|0,1,0]=3 153 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|1,0,1]=4 154 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|2,0,0]=4 155 B7R1.1 CSC1=CC=CS1 R436550 [0,1,0,1,0,0|1,1,0]=4 156 B7R1.1 ClCC1=NC=CS1 CBR01833 [0,1,0,1,0,0|1,1,0]=4 157 B7R1.1 Cl[Hg]C1=CC=CO1 S813176 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.1 NCC1=NC=CS1 CDS023086 [0,1,0,1,0,0|1,1,0]=4 159 B7R1.1 NCC1=NC=CS1 PHB00196 [0,1,0,1,0,0|1,1,0]=4 160 B7R1.1 OCC1=CC=CN1 CDS009556 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.1 SCC1=CC=CS1 CDS000069 [0,1,0,1,0,0|1,1,0]=4 162 B7R1.2 BrC1=CC=C(O1)Br CDS000239 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.2 BrC1=COC(=C1)Br T266507 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.2 CC1=NC(=NO1)N CBR00048 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.2 CC1=NC=C(N1)I ANV00066 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.2 CC1=NN=C(O1)N PH010741 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.2 CC1=NOC(=N1)C PH016136 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|0,0,2]=4 170 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,1,0,1,0,0|0,0,2]=4 172 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,1,0,1,0,0|0,0,1]=3 173 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|0,0,2]=4 174 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.3 CC1=CC=NC=C1 T256412 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.3 CC1=CC=NC=C1 T330418 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.3 O=C1C=CC=CN1 T160121 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.3 O=C1C=CNC=C1 T161470 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.3 O=C1C=CSC=C1 T162035 [0,1,0,1,0,0|1,0,1]=4 180 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|0,0,2]=4 181 B7R1.3 O=C1CSC=CN1 OTV000696 [0,1,0,1,0,0|1,0,0]=3 182 B7R1.3 O=C1NCCCO1 CBR00063 [0,1,0,1,0,0|0,0,2]=4 183 B7R1.3 O=C1OCCCO1 S939668 [0,1,0,1,0,0|0,0,2]=4 184 B7R1.4 CC1=C(C=NO1)I CDS015521 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.4 CN1C=CN=C1Cl CDS018561 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.4 CN1C=CN=C1I ANV00120 [0,1,0,1,0,0|2,0,0]=4 187 B7R1.4 CN1C=CN=C1I CDS005078 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.4 CN1C=CN=C1N CBR02443 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.4 CN1C=CSC1=N S945749 [0,1,0,1,0,0|1,1,0]=4 190 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|0,0,2]=4