0 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.2 CC(=CB(O)O)C CDS007838 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,0|1,1,0]=2 6 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,0|1,0,2]=3 7 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,0|1,0,1]=2 8 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.2 N=C(N)CC(=N)N S262242 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.2 N=C(N)NC(=O)N S414786 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.2 N=C(N)NC(=O)N S414980 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,0,0,0,0|0,0,2]=3 15 B5R0.1 C(=O)NC(C)C S378380 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 17 B5R0.1 C=COC(=O)C S458201 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 CC(=O)/C=C\N S312274 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CN(C)CCO S573124 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 COCC(=N)N CBR01671 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 CSCC(=N)N OTV000870 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 N=C(N)CCO PH014361 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|1,0,1]=3 30 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,0,0,0,0,0|1,0,2]=4 32 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.2 CC(C)CC(=O)C#N R260371 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,0|2,0,1]=4 36 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,0,0,0,0|1,0,1]=3 37 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,0|1,0,1]=3 38 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.2 CNC(=O)CC(=N)N CBR01542 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,0|1,0,1]=3 43 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,0|0,0,2]=3 44 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,0|0,0,0]=1 45 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,0|1,0,1]=3 46 B7R0.2 COC(=O)NC(=O)N S876178 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,1,0,0,0,0|2,1,0]=4 49 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,0|1,0,2]=4 50 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,0|1,0,1]=3 52 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,0|1,1,1]=4 53 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,1,0,0,0,0|2,0,1]=4 54 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,0|2,0,0]=3 59 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,0,0|1,0,1]=3 61 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,0,0|0,0,2]=3 62 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,0,0|1,0,2]=4 63 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,0,0|2,0,1]=4 64 B7R0.16 O=C(O)C(=C(Cl)Cl)Cl S893994 [0,1,0,0,0,0|2,0,1]=4 65 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,1,0,0,0,0|2,0,1]=4 67 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,0,0|2,0,1]=4 68 B7R1.2 CC1=NN=C(S1)O CBR01599 [0,0,0,1,0,0|3,0,0]=4 69 B7R1.2 CC1=NOC(=N1)C PH016136 [0,0,0,1,0,0|3,0,0]=4 70 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,0|1,0,1]=3 71 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,0|2,0,1]=4 72 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,0|2,0,1]=4 73 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,0|2,0,1]=4 74 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,1,0,0|1,0,1]=3 75 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,1,0,0|2,0,1]=4 76 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,0|0,0,2]=3 77 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,0|0,0,2]=3 78 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,0|2,0,1]=4 79 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,0|2,0,1]=4 80 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,0,1,0,0|1,0,1]=3 81 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,1,0|2,0,0]=3 82 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,1,0|1,0,1]=3 83 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,1,0|1,0,1]=3 84 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,1,0|1,0,1]=3 85 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,1,0|2,0,1]=4 86 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,1,0|2,0,1]=4 87 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,1,0|0,0,3]=4 88 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,1,0|1,0,0]=2 89 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,1|2,0,1]=4 90 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,1|2,0,0]=3 91 B7R0.6 C=C(C)CSC(=N)N PH012545 [0,0,0,0,0,1|3,0,0]=4 92 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,1|2,0,0]=3 93 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,1|3,0,0]=4 94 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,1|2,0,1]=4 95 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,1|1,0,2]=4 96 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,1|2,0,1]=4 97 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,1|2,0,1]=4 98 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,1|1,0,1]=3 99 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,1|2,0,0]=3 100 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,1|2,0,0]=3 101 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,1|3,0,0]=4 102 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,1|2,0,0]=3 103 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,1|1,0,0]=2 104 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,1|3,0,0]=4 105 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,1|1,1,0]=3 106 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,1|1,0,0]=2 107 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,1|1,0,2]=4 108 B4R0.1 C(=O)C(=O)[O-] S573140 [2,0,0,0,0,0|0,0,1]=3 109 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|2,0,0]=4 110 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,0]=3 111 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 112 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 113 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 114 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 115 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 116 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|1,0,1]=4 117 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|0,1,0]=3 118 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|1,0,0]=3 119 B6R0.1 C(=O)CC(C)OC T278319 [1,1,0,0,0,0|0,0,2]=4 120 B6R0.1 C=C(CO)CCO T293814 [1,1,0,0,0,0|1,0,1]=4 121 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 122 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 123 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|1,0,0]=3 124 B6R0.1 COC(=O)/C=C\I SYX00331 [1,1,0,0,0,0|1,0,1]=4 125 B6R0.1 [Li]OC(=O)CCC S813958 [1,1,0,0,0,0|0,0,1]=3 126 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [1,1,0,0,0,0|1,0,1]=4 127 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|0,0,1]=3 128 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [1,1,0,0,0,0|1,0,1]=4 129 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [1,1,0,0,0,0|0,0,2]=4 130 B6R0.3 CC(CN)C(=O)O CDS014136 [1,1,0,0,0,0|1,0,1]=4 131 B6R0.3 CC(CS)C(=O)O CDS000283 [1,1,0,0,0,0|0,1,1]=4 132 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,1]=4 133 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,1]=4 134 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|0,0,1]=3 135 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|0,0,2]=4 136 B6R0.3 CNC(C)C(=O)N CBR00065 [1,1,0,0,0,0|2,0,0]=4 137 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,1,0,0,0,0|1,0,0]=3 138 B6R0.3 NCC(N)C(=O)O R278769 [1,1,0,0,0,0|1,0,1]=4 139 B6R0.4 C=CCNC(=O)C EME00415 [1,1,0,0,0,0|1,0,0]=3 140 B6R0.4 C=COCC(=C)C T284386 [1,1,0,0,0,0|2,0,0]=4 141 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|1,0,1]=4 142 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|0,1,1]=4 143 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|1,0,1]=4 144 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|1,0,1]=4 145 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|1,0,1]=4 146 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|1,0,1]=4 147 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|1,0,1]=4 148 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|0,0,1]=3 149 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,1,0,0,0,0|1,0,1]=4 150 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|1,0,1]=4 151 B6R0.4 N#CCCC(=O)O CDS009069 [1,1,0,0,0,0|0,0,2]=4 152 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|1,0,1]=4 153 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|0,0,1]=3 154 B6R0.5 C=CCS(=O)(=O)O PH008546 [1,1,0,0,0,0|1,0,1]=4 155 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,1,0,0,0,1|1,0,0]=3 156 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,1|0,0,1]=3 157 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,1|0,0,1]=3 158 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,0,0,0,1|2,0,0]=4 159 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,1|0,0,1]=3 160 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,1|1,0,0]=3 161 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,1|1,0,1]=4 162 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,1|0,0,0]=2 163 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,1|1,0,0]=3 164 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,1|1,0,0]=3 165 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,1|0,0,0]=2 166 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,1|0,0,0]=2 167 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,1|0,0,0]=2 168 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,1|0,0,0]=2 169 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,1,0,0,0,1|1,0,1]=4 170 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,1|0,0,1]=3 171 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,1|0,0,0]=2 172 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,1,0,0,0,1|1,0,0]=3 173 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,1|0,0,0]=2 174 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,0,0,0,1|2,0,0]=4 175 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,1|1,0,1]=4 176 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,1|1,0,1]=4 177 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,1|1,0,1]=4 178 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,1|1,0,1]=4 179 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,1|1,0,1]=4 180 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,1|2,0,0]=4 181 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,1|2,0,0]=4 182 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,1,0,0,0,1|2,0,0]=4 183 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,1|1,0,0]=3 184 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,1,0,0,0,1|1,0,1]=4 185 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,1,0,0,0,1|1,0,1]=4 186 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,1,0,0,0,1|1,0,1]=4 187 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,1|1,0,0]=3 188 B8R0.29 CC(=O)CNS(=O)(=O)C PH018857 [0,1,0,0,0,1|1,0,1]=4 189 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,1|1,0,1]=4 190 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,1|1,0,1]=4 191 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,1|1,0,1]=4 192 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,1,0,0,0,1|1,0,0]=3 193 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,1,0,0,0,1|2,0,0]=4 194 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [0,1,0,0,0,1|2,0,0]=4 195 B8R0.2 C(=O)/C(=C(\Br)/C(=O)O)/Br R462586 [0,2,0,0,0,0|1,0,1]=4 196 B8R0.2 C(=O)/C(=C(\Br)/C(=O)O)/Cl R735744 [0,2,0,0,0,0|1,0,1]=4 197 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,2,0,0,0,0|1,0,1]=4 198 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,2,0,0,0,0|1,0,1]=4 199 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,2,0,0,0,0|1,0,1]=4 200 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,2,0,0,0,0|0,0,2]=4 201 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,2,0,0,0,0|1,0,1]=4 202 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,2,0,0,0,0|1,0,1]=4 203 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|1,0,0]=3 204 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,2,0,0,0,0|1,0,1]=4 205 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,2,0,0,0,0|0,0,2]=4 206 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,2,0,0,0,0|0,0,0]=2 207 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,2,0,0,0,0|1,0,0]=3 208 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,2,0,0,0,0|2,0,0]=4 209 B8R0.19 C/C(=N/O)/C/C(=N/O)/C PH011631 [0,2,0,0,0,0|1,0,1]=4 210 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,2,0,0,0,0|1,0,1]=4 211 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,2,0,0,0,0|0,0,2]=4 212 B8R0.19 COC(=O)NC(=O)CCl PH010166 [0,2,0,0,0,0|1,0,0]=3 213 B8R0.24 COC(=O)CS(=O)(=O)Cl CDS019686 [0,2,0,0,0,0|1,0,1]=4 214 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,2,0,0,0,0|0,0,2]=4 215 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,2,0,0,0,0|1,0,1]=4 216 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,2,0,0,0,0|0,1,1]=4 217 B8R0.18 CC(=C(C#N)C(=O)O)C S112283 [0,2,0,0,0,0|1,0,1]=4 218 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [0,2,0,0,0,0|2,0,0]=4 219 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,2,0,0,0,0|1,0,1]=4 220 B8R0.37 NC(=O)C(Br)(Br)C(=O)N S616605 [0,2,0,0,0,0|2,0,0]=4 221 B6R1.2 CC1=COC=C1 CDS019631 [1,0,0,1,0,0|1,0,1]=4 222 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,1,0,0|1,0,0]=3 223 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|1,0,1]=4 224 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,1]=4 225 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,1,0|1,0,0]=3 226 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,1|2,0,0]=4 227 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,1|1,0,1]=4 228 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,1|1,0,1]=4 229 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,1|1,0,1]=4 230 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,1|0,0,2]=4 231 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,1|0,0,0]=2 232 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,1|1,0,1]=4 233 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,1|1,0,1]=4 234 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,1|1,0,1]=4 235 B8R1.1 CC1=NOC(=C1)C=O CDS014208 [0,1,0,1,0,0|1,0,1]=4 236 B8R1.4 CC1=CC=NC(=O)C1 S681601 [0,1,0,1,0,0|2,0,0]=4 237 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|2,0,0]=4 238 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,1,0,1,0,0|2,0,0]=4 239 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,1,0,1,0,0|1,1,0]=4 240 B8R1.4 O=C1NCNC(=O)N1 S347531 [0,1,0,1,0,0|2,0,0]=4 241 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,1,0,0|2,0,0]=4 242 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,1,0,0|1,0,1]=4 243 B8R1.18 CC1=CC(=O)NC1=O PH010527 [0,1,0,1,0,0|1,0,1]=4 244 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|1,0,1]=4 245 B8R1.18 O=C1NC(=O)C(N1)O CDS005149 [0,1,0,1,0,0|2,0,0]=4 246 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,1,0,1,0,0|1,0,1]=4 247 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,1,0,1,0,0|1,0,1]=4 248 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,1,0,1,0,0|1,0,1]=4 249 B8R1.83 COC(=O)C1CC1C EME00059 [0,1,0,1,0,0|1,0,1]=4 250 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,1,0,1,0,0|1,0,0]=3 251 B8R1.50 CC1C(=O)COC1=O S839418 [0,1,0,1,0,0|0,0,0]=2 252 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,2|2,0,0]=4 253 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,0,0,0,0,2|1,0,0]=3 254 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,0,0,0,0,2|1,0,1]=4 255 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,2|1,0,0]=3 256 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,2|1,0,0]=3 257 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,0,0,0,0,2|1,0,0]=3 258 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,2|1,0,1]=4 259 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,2|1,0,1]=4 260 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,0,0,0,0,2|2,0,0]=4 261 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,0,2|1,0,0]=3 262 B8R0.28 NC(=O)COCC(=O)N PH008890 [0,0,0,0,0,2|2,0,0]=4 263 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,0,2|1,0,0]=3 264 B8R0.28 NC(=O)CSCC(=O)N S365033 [0,0,0,0,0,2|2,0,0]=4 265 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,0,2|1,0,0]=3 266 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,0,0,0,0,2|1,1,0]=4