0 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,0|1,1,1]=3 6 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,0,0|1,1,0]=2 9 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 C(=O)CC(C)O CDS019977 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 C(=O)NC(C)C S378380 [1,0,0,0,0,0|1,0,0]=2 13 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 C=COC(=O)C S458201 [1,0,0,0,0,0|0,0,2]=3 15 B5R0.1 CC(=O)/C=C\N S312274 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 CC(C)C=NO S388378 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CC(C)CCCl S564524 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|1,1,0]=3 21 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,1,0]=3 22 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,1,0]=3 23 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.1 CNCC(C)C CDS000422 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 COC[C@@H](C)N CDS023796 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 COC[C@H](C)N CDS001149 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 29 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.2 C=C(CO)CC(C)C T296279 [0,1,0,0,0,0|2,0,0]=3 31 B7R0.2 C=CC(C)OC(=O)C S413755 [0,1,0,0,0,0|0,0,1]=2 32 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,1,0,0,0,0|1,0,1]=3 33 B7R0.2 CC(C)CC(=O)C#N R260371 [0,1,0,0,0,0|1,0,1]=3 34 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.2 CC(C)OC(=O)CS S593931 [0,1,0,0,0,0|0,0,0]=1 36 B7R0.2 CC(C)OC(=O)NF PH009513 [0,1,0,0,0,0|1,0,0]=2 37 B7R0.2 CC(CCl)CN(C)C R276561 [0,1,0,0,0,0|3,0,0]=4 38 B7R0.2 CC(CN)CN(C)C CBR00154 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,1,0,0,0,0|0,0,0]=1 40 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,0|1,0,2]=4 43 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,1,0,0,0,0|3,0,0]=4 45 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.2 COC(=O)CC(C)Cl S559458 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.2 COC(=O)NC(C)C PH006940 [0,1,0,0,0,0|1,0,0]=2 51 B7R0.2 CS/C(=N/C(=O)C)/N PH014070 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,0|3,0,0]=4 53 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,0|3,0,0]=4 54 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,0,0|1,0,0]=2 55 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,1,0,0,0,0|3,0,0]=4 56 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,1,0,0,0,0|2,1,0]=4 57 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,0,0|1,0,2]=4 59 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,1,0,0,0,0|3,0,0]=4 60 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.9 CC(C)NS(=O)(=O)Cl CDS007305 [0,1,0,0,0,0|3,0,0]=4 62 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [0,1,0,0,0,0|3,0,0]=4 63 B7R0.9 CC(C)SC(C)(C)C S570680 [0,1,0,0,0,0|1,1,1]=4 64 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,0,0|1,0,2]=4 65 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,1,0,0,0,0|3,0,0]=4 66 B7R0.9 CN(C)NS(=O)(=O)C PH009301 [0,1,0,0,0,0|3,0,0]=4 67 B7R0.9 C[Sn](C)(C)O[N+](=O)[O-] S392324 [0,1,0,0,0,0|3,0,0]=4 68 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,0,0|1,0,2]=4 69 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,0|2,0,1]=4 70 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,0,0|3,0,0]=4 72 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,0,0|3,0,0]=4 73 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,0,0|3,0,0]=4 74 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,0,0|2,0,0]=3 75 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,1,0,0|2,0,1]=4 76 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,1,0,0|1,2,0]=4 77 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,0|2,0,0]=3 78 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,0|2,0,0]=3 79 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,1,0,0|2,0,0]=3 80 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,0|1,0,0]=2 81 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,1,0,0|2,0,1]=4 82 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,0|2,0,0]=3 83 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,0|2,0,1]=4 84 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,0|3,0,0]=4 85 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,0|3,0,0]=4 86 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,1,0,0|1,0,2]=4 87 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,0|2,0,0]=3 88 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,0|1,0,0]=2 89 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,0,1,0,0|2,0,0]=3 90 B7R1.32 CC1(CC1(C)C)C R289647 [0,0,0,1,0,0|2,0,1]=4 91 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,1,0|0,0,2]=3 92 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,1,0|1,0,2]=4 93 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,1,0|1,0,2]=4 94 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,1,0|1,0,2]=4 95 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,1,0|2,0,0]=3 96 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,1,0|1,0,0]=2 97 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,1,0|1,1,0]=3 98 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,1,0|2,0,0]=3 99 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,1,0|1,1,0]=3 100 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,1,0|2,0,0]=3 101 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,1|1,0,2]=4 102 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,1|2,0,1]=4 103 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,1|2,1,0]=4 104 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,1|2,0,0]=3 105 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,0,0,0,0,1|2,0,1]=4 106 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,0,0,0,1|3,0,0]=4 107 B7R0.6 CC(C)CCC(=N)N PH014985 [0,0,0,0,0,1|3,0,0]=4 108 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,1|2,0,0]=3 109 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,0,0,0,1|2,0,1]=4 110 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,0,0,0,1|2,0,1]=4 111 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,0,0,0,1|2,0,1]=4 112 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,1|1,0,0]=2 113 B7R0.6 CC(C)CSC(C)C S547204 [0,0,0,0,0,1|1,1,1]=4 114 B7R0.6 CC(C)NNC(C)C S764884 [0,0,0,0,0,1|2,0,1]=4 115 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,1|1,1,0]=3 116 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,1|3,0,0]=4 117 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,1|3,0,0]=4 118 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,1|3,0,0]=4 119 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|2,0,0]=4 120 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,0]=3 121 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|2,0,0]=4 122 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|2,0,0]=4 123 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 124 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|1,0,0]=3 125 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 126 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 127 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|0,1,0]=3 128 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|2,0,0]=4 129 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|2,0,0]=4 130 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,1]=4 131 B6R0.1 C(=O)CC(C)OC T278319 [1,1,0,0,0,0|1,0,0]=3 132 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,1,0,0,0,0|1,0,0]=3 133 B6R0.1 C/C=C\C(C)CC R289485 [1,1,0,0,0,0|1,0,0]=3 134 B6R0.1 CC/C=C(\C)/CC R289574 [1,1,0,0,0,0|2,0,0]=4 135 B6R0.1 CC/C=C(\C)/CC R289582 [1,1,0,0,0,0|2,0,0]=4 136 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|1,0,1]=4 137 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 138 B6R0.1 CCC(=O)OCS PH000959 [1,1,0,0,0,0|1,0,0]=3 139 B6R0.1 CCC(C)NC=O S620394 [1,1,0,0,0,0|1,0,0]=3 140 B6R0.1 CCCC(C)NC PH018184 [1,1,0,0,0,0|1,0,1]=4 141 B6R0.1 CCNC(=O)CBr CBR01984 [1,1,0,0,0,0|1,0,0]=3 142 B6R0.1 CCNC(=O)CCl TMT00299 [1,1,0,0,0,0|1,0,0]=3 143 B6R0.1 CCNC(C)CC CBR00870 [1,1,0,0,0,0|1,0,1]=4 144 B6R0.1 CCOC(=O)NC PH010865 [1,1,0,0,0,0|0,0,0]=2 145 B6R0.1 CCOC(=O)N[O-] S859273 [1,1,0,0,0,0|1,0,0]=3 146 B6R0.1 CCOC(=S)S[TlH2] S828327 [1,1,0,0,0,0|1,1,0]=4 147 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|0,1,0]=3 148 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 149 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|2,0,0]=4 150 B6R0.1 [Li]OC(=O)CCC S813958 [1,1,0,0,0,0|2,0,0]=4 151 B6R0.3 C=CC(C)C(C)C R289299 [1,1,0,0,0,0|1,0,1]=4 152 B6R0.3 C=CC(O)C(C)C S442062 [1,1,0,0,0,0|1,0,1]=4 153 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|2,0,0]=4 154 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|2,0,0]=4 155 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|2,0,0]=4 156 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|2,0,0]=4 157 B6R0.3 CNC(C)C(C)C CBR00876 [1,1,0,0,0,0|2,0,0]=4 158 B6R0.4 C#C/C=C/C(C)C T269360 [1,1,0,0,0,0|1,0,1]=4 159 B6R0.4 C=CCCC(C)C R289442 [1,1,0,0,0,0|1,0,1]=4 160 B6R0.4 C=CCNC(=O)C EME00415 [1,1,0,0,0,0|1,0,1]=4 161 B6R0.4 C=CCNC(C)C CBR02371 [1,1,0,0,0,0|1,0,1]=4 162 B6R0.4 CC(=O)NCCCl CDS001220 [1,1,0,0,0,0|1,0,0]=3 163 B6R0.4 CC(=O)OCCS S363049 [1,1,0,0,0,0|0,0,0]=2 164 B6R0.4 CC(C)OCCN CDS000373 [1,1,0,0,0,0|0,0,1]=3 165 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,1,0,0,0,0|2,0,0]=4 166 B6R0.4 CCC#CC(=O)C CDS000006 [1,1,0,0,0,0|1,0,0]=3 167 B6R0.4 CCCC=C(C)C S419117 [1,1,0,0,0,0|2,0,0]=4 168 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|0,1,0]=3 169 B6R0.4 CCCSC(C)C S570702 [1,1,0,0,0,0|0,1,1]=4 170 B6R0.4 CCNCC(=O)N S877379 [1,1,0,0,0,0|2,0,0]=4 171 B6R0.4 CCNCC(=O)N S986194 [1,1,0,0,0,0|2,0,0]=4 172 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|0,1,0]=3 173 B6R0.4 CNCCC(=O)O CDS013939 [1,1,0,0,0,0|2,0,0]=4 174 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|2,0,0]=4 175 B6R0.4 CSCCC(C)C S351520 [1,1,0,0,0,0|1,0,1]=4 176 B6R0.4 NC(=O)CCCCl OTV000845 [1,1,0,0,0,0|2,0,0]=4 177 B6R0.4 NC(=O)NCCCl CDS000493 [1,1,0,0,0,0|2,0,0]=4 178 B6R0.4 O=C(O)CCCS CDS004545 [1,1,0,0,0,0|2,0,0]=4 179 B6R0.5 C(=C\C(C)(C)C)\C S411922 [1,1,0,0,0,0|1,0,0]=3 180 B6R0.5 C(=C\C(C)(C)C)\C S437441 [1,1,0,0,0,0|1,0,0]=3 181 B6R0.5 C=CCC(C)(C)O S437506 [1,1,0,0,0,0|1,0,1]=4 182 B6R0.5 CCNC(C)(C)C CDS000392 [1,1,0,0,0,0|1,0,1]=4 183 B6R0.5 CNCC(C)(C)C CBR00855 [1,1,0,0,0,0|2,0,0]=4 184 B6R0.5 CNCC(C)(C)C CDS011416 [1,1,0,0,0,0|2,0,0]=4 185 B6R0.5 COCC(C)(C)N CBR00858 [1,1,0,0,0,0|2,0,0]=4 186 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,1,0|0,0,0]=2 187 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,1,0|0,0,0]=2 188 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,1,0,0,1,0|2,0,0]=4 189 B6R0.7 CC(C)(C)C(=N)N S168351 [0,1,0,0,1,0|2,0,0]=4 190 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,1,0,0,1,0|2,0,0]=4 191 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,1,0|1,0,0]=3 192 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,1,0|1,0,0]=3 193 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,1,0,0,1,0|1,0,1]=4 194 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,1,0,0,1,0|2,0,0]=4 195 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,1,0,0,1,0|1,0,1]=4 196 B6R0.7 CC(O)C(C)(C)O S937371 [0,1,0,0,1,0|0,0,2]=4 197 B6R0.7 CN(C)S(=O)(=O)C S616672 [0,1,0,0,1,0|2,0,0]=4 198 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,1,0,0,0,1|1,0,1]=4 199 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,1|1,0,1]=4 200 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,1|1,0,0]=3 201 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,1|0,1,0]=3 202 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,1|1,0,0]=3 203 B8R0.9 CC(C)OCC(O)CCl S553190 [0,1,0,0,0,1|0,0,2]=4 204 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,1|1,0,1]=4 205 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,1|2,0,0]=4 206 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,1|1,0,0]=3 207 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,0,0,0,1|1,0,1]=4 208 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,1|2,0,0]=4 209 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,1|2,0,0]=4 210 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,1|2,0,0]=4 211 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,1|2,0,0]=4 212 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,1|1,0,0]=3 213 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,1|2,0,0]=4 214 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,1|2,0,0]=4 215 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,1,0,0,0,1|2,0,0]=4 216 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,1|2,0,0]=4 217 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,1|1,0,0]=3 218 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,1|2,0,0]=4 219 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,1,0,0,0,1|2,0,0]=4 220 B8R0.29 C[N+](=NOC(C)(C)C)C S887382 [0,1,0,0,0,1|2,0,0]=4 221 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,2,0,0,0,0|2,0,0]=4 222 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,2,0,0,0,0|2,0,0]=4 223 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,2,0,0,0,0|2,0,0]=4 224 B8R0.2 COC(=O)C(=O)C(C)Br SYX00008 [0,2,0,0,0,0|2,0,0]=4 225 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,2,0,0,0,0|2,0,0]=4 226 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,2,0,0,0,0|1,0,0]=3 227 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [0,2,0,0,0,0|1,0,0]=3 228 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,2,0,0,0,0|0,0,0]=2 229 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,2,0,0,0,0|1,0,0]=3 230 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,2,0,0,0,0|0,0,0]=2 231 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,2,0,0,0,0|1,0,0]=3 232 B8R0.19 CCC(C)NC(=O)NC S724750 [0,2,0,0,0,0|1,0,0]=3 233 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,2,0,0,0,0|1,0,1]=4 234 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,2,0,0,0,0|1,0,1]=4 235 B8R0.24 C=C(CO)CC(C)(C)C S448338 [0,2,0,0,0,0|2,0,0]=4 236 B8R0.24 C=CC(=O)NC(C)(C)C S601497 [0,2,0,0,0,0|1,0,1]=4 237 B8R0.24 CC(C)(C)NC(=O)CI PH000979 [0,2,0,0,0,0|1,0,0]=3 238 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,2,0,0,0,0|0,0,0]=2 239 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,2,0,0,0,0|0,0,0]=2 240 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,2,0,0,0,0|2,0,0]=4 241 B8R0.34 CC(=O)NC(C)(C)C#N PH001493 [0,2,0,0,0,0|1,0,0]=3 242 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,2,0,0,0,0|0,0,0]=2 243 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,2,0,0,0,0|2,0,0]=4 244 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,2,0,0,0,0|1,0,0]=3 245 B8R0.27 C=C(C(=O)C)[Si](C)(C)C T227439 [0,2,0,0,0,0|1,1,0]=4 246 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,2,0,0,0,0|2,0,0]=4 247 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,2,0,0,0,0|2,0,0]=4 248 B8R0.18 CC(=O)/C(=N\O)/C(C)C PH009501 [0,2,0,0,0,0|1,0,0]=3 249 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,2,0,0,0,0|1,0,0]=3 250 B8R0.37 C=C(C)C(C)(O)C(C)C S303364 [0,2,0,0,0,0|2,0,0]=4 251 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,1,0,0|2,0,0]=4 252 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,1,0,0|2,0,0]=4 253 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,1,0,0|2,0,0]=4 254 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|1,1,0]=4 255 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,0,2]=4 256 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,1,0,0|2,0,0]=4 257 B6R1.3 CNCC1CC1 CBR00064 [1,0,0,1,0,0|2,0,0]=4 258 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|2,0,0]=4 259 B6R1.9 CC1CC1(C)C R289639 [1,0,0,1,0,0|1,0,1]=4 260 B6R1.11 CC(C)C1CC1 R289612 [1,0,0,1,0,0|1,0,1]=4 261 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|2,0,0]=4 262 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,1,0|0,0,0]=2 263 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,1,0|1,0,1]=4 264 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,1|1,0,1]=4 265 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,1,0,1|2,0,0]=4 266 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,1|2,0,0]=4 267 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,1|2,0,0]=4 268 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,1|2,0,0]=4 269 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,1|2,0,0]=4 270 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,1|2,0,0]=4 271 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,1|2,0,0]=4 272 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,1|1,0,0]=3 273 B8R1.51 CC1COC(O1)(C)C T332623 [0,0,0,1,0,1|0,0,2]=4 274 B8R1.51 CC1NC(CO1)(C)C PH016117 [0,0,0,1,0,1|1,0,1]=4 275 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,1|2,0,0]=4 276 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,1,0,0|2,0,0]=4 277 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,1,0,0|2,0,0]=4 278 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,1,0,0|1,0,0]=3 279 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,1,0,0|2,0,0]=4 280 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,1,0,0|0,0,0]=2 281 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,1,0,0|1,0,0]=3 282 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|1,0,1]=4 283 B8R1.4 CC1CCOC(O1)C S346918 [0,1,0,1,0,0|0,0,2]=4 284 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,1,0,0|1,0,0]=3 285 B8R1.4 CC1CSCC(O1)C S347396 [0,1,0,1,0,0|0,1,1]=4 286 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,1,0,0|2,0,0]=4 287 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [0,1,0,1,0,0|1,0,1]=4 288 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [0,1,0,1,0,0|1,0,1]=4 289 B8R1.18 CC1=NC(OC1C)C CDS001470 [0,1,0,1,0,0|1,0,1]=4 290 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|0,0,0]=2 291 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|0,0,0]=2 292 B8R1.34 CC(C)OC1CNC1 CDS008325 [0,1,0,1,0,0|1,0,1]=4 293 B8R1.34 NC(=O)OC1CSC1 T163708 [0,1,0,1,0,0|1,0,0]=3 294 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,1,0,1,0,0|2,0,0]=4 295 B8R1.40 CO/C(=N/C1CC1)/C T199370 [0,1,0,1,0,0|1,0,1]=4 296 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,1,0,1,0,0|1,0,0]=3 297 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,1,0,1,0,0|2,0,0]=4 298 B8R1.83 COC(=O)C1CC1C EME00059 [0,1,0,1,0,0|1,0,0]=3 299 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,2|0,0,2]=4 300 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,0,0,0,0,2|1,0,1]=4 301 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,0,0,0,2|1,0,0]=3 302 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,0,0,0,0,2|2,0,0]=4 303 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,2|1,0,1]=4 304 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,2|1,0,1]=4 305 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,2|0,1,0]=3 306 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,0,0,0,2|1,0,0]=3 307 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,2|2,0,0]=4 308 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,2|1,0,0]=3 309 B8R0.28 CC(C)COCC(C)O CDS018532 [0,0,0,0,0,2|0,0,2]=4 310 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,2|2,0,0]=4