0 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.6 CC(C)CCC(=N)N PH014985 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.6 CC(C)CSC(C)C S547204 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.6 CN(C)CCC(=N)S PH015242 [0,0,0,0,0,0|2,1,0]=3 14 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,0|1,0,0]=1 16 B7R0.6 CN(C)CCN(C)C S745758 [0,0,0,0,0,0|4,0,0]=4 17 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,0|4,0,0]=4 18 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,0|1,0,0]=1 19 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,0|3,0,1]=4 20 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,0|3,0,1]=4 21 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,0|2,0,1]=3 22 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.4 C=CCCC(C)C R289442 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.4 C=CCNC(C)C CBR02371 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.4 CC(C)CN=C=S CDS001467 [1,0,0,0,0,0|1,1,1]=4 28 B6R0.4 CC(C)OCCN CDS000373 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|1,0,2]=4 31 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,0]=3 34 B6R0.4 CCCNC(=N)N L254797 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|1,0,0]=2 41 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 COCCC(=N)N CBR01198 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 CSCCC(C)C S351520 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|1,0,1]=3 46 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,0,0,0,0,0|2,0,0]=3 50 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,1,0,0,0,0|3,0,0]=4 51 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,0|1,0,1]=3 52 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,0|3,0,0]=4 53 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,0|2,0,0]=3 55 B8R0.9 CC(C)OCC(O)CCl S553190 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|1,0,1]=3 57 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,0|1,0,1]=3 58 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,0|2,0,1]=4 62 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,0|0,0,2]=3 63 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,0|1,0,1]=3 64 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,0|1,0,1]=3 65 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,0|1,0,0]=2 67 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,1,0,0,0,0|2,0,1]=4 68 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|0,0,0]=1 69 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,0|1,0,0]=2 70 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,0|1,0,0]=2 71 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,0|1,0,0]=2 72 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|0,0,0]=1 73 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|0,0,0]=1 74 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|1,0,0]=2 76 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,1,0,0,0,0|1,0,1]=3 77 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,1,0,0,0,0|1,0,1]=3 78 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.29 C=C(Cl)CNC(C)(C)C PH010556 [0,1,0,0,0,0|3,0,0]=4 81 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,1,0,0,0,0|2,0,0]=3 82 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,0|0,0,0]=1 83 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,0|0,0,0]=1 85 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,1,0,0,0,0|0,0,2]=3 86 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [0,1,0,0,0,0|1,0,1]=3 87 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.29 CC(C)NCC(C)(C)O S509078 [0,1,0,0,0,0|2,0,1]=4 89 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,1,0,0,0,0|3,0,0]=4 90 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,1,0,0,0,0|3,0,0]=4 91 B8R0.29 O=C(Br)CCC(F)(F)F S818917 [0,1,0,0,0,0|3,0,0]=4 92 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [0,1,0,0,0,0|2,0,0]=3 93 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,1,0,0|2,0,1]=4 96 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,1,0,0|2,0,0]=3 99 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|2,0,0]=3 103 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|2,0,0]=3 104 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|1,0,0]=2 105 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|1,0,0]=2 106 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,0|1,0,1]=3 107 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,0|0,0,2]=3 108 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,0|0,0,0]=1 109 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,0|1,0,0]=2 110 B8R1.51 CC1(CNC(=S)N1)C T149195 [0,0,0,1,0,0|2,1,0]=4 111 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,0|2,0,0]=3 112 B8R1.51 CC1CCC(N1)(C)C CBR01640 [0,0,0,1,0,0|2,0,1]=4 113 B8R1.51 CC1COC(O1)(C)C T332623 [0,0,0,1,0,0|2,0,1]=4 114 B8R1.51 NC1CCS(=O)(=O)C1 PH009969 [0,0,0,1,0,0|2,0,1]=4 115 B8R1.51 NC1CCS(=O)(=O)C1 S172014 [0,0,0,1,0,0|2,0,1]=4 116 B8R1.69 CC1(CCS1(=O)=O)C T176273 [0,0,0,1,0,0|1,0,1]=3 117 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|0,0,0]=1 118 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,1,0|2,0,0]=3 119 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,1,0|2,0,1]=4 120 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,1,0|2,0,1]=4 121 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,1,0|2,0,0]=3 122 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,1,0|2,0,1]=4 123 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,1,0|0,0,1]=2 124 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,1,0|2,1,0]=4 125 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,1,0|1,0,0]=2 126 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,1,0|2,0,0]=3 127 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,1,0|2,0,1]=4 128 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,1|1,0,2]=4 129 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,0,0,0,0,1|1,0,2]=4 130 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,0,0,0,0,1|2,0,1]=4 131 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,0,0,0,1|1,0,0]=2 132 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,0,0,0,0,1|2,0,0]=3 133 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,1|2,0,1]=4 134 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,1|2,0,1]=4 135 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,1|1,0,0]=2 136 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,0,0,0,1|2,0,0]=3 137 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,1|0,0,0]=1 138 B8R0.28 CC(C)CNCC(C)C S835676 [0,0,0,0,0,1|2,0,1]=4 139 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,1|0,0,0]=1 140 B8R0.28 CC(C)COCC(C)O CDS018532 [0,0,0,0,0,1|1,0,1]=3 141 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,1|1,0,0]=2 142 B8R0.28 CC(I)CCSC(=N)N T172898 [0,0,0,0,0,1|3,0,0]=4 143 B8R0.28 CC(O)COCC(C)O PH011069 [0,0,0,0,0,1|2,0,1]=4 144 B8R0.28 CN(C)CCSC(=N)N CDS025262 [0,0,0,0,0,1|3,0,0]=4 145 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,0,0,0,0,1|2,0,1]=4 146 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,0,1|2,0,1]=4 147 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,0,1|2,0,1]=4 148 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,0,1|2,0,1]=4 149 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,0,0,0,0,1|2,0,1]=4 150 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,0,0,0,0,1|1,0,2]=4 151 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,0]=3 153 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|2,0,0]=4 154 B5R0.1 CC(C)C=NO S388378 [2,0,0,0,0,0|1,0,1]=4 155 B5R0.1 CC(C)CCCl S564524 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.1 CN(C)CCBr PH011840 [2,0,0,0,0,0|2,0,0]=4 157 B5R0.1 CN(C)CCO S573124 [2,0,0,0,0,0|1,0,0]=3 158 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.1 CNCC(C)C CDS000422 [2,0,0,0,0,0|1,0,1]=4 160 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 161 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 163 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|0,0,2]=4 164 B5R0.2 C=CCNCC PH014544 [2,0,0,0,0,0|2,0,0]=4 165 B5R0.2 C=CCSCC S620327 [2,0,0,0,0,0|2,0,0]=4 166 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 167 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|2,0,0]=4 168 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 169 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,0,1]=4 170 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|0,0,2]=4 171 B7R0.2 C=CC(O)CC(C)C PH008414 [1,1,0,0,0,0|1,0,0]=3 172 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,1,0,0,0,0|0,0,1]=3 173 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|0,0,0]=2 175 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|1,0,1]=4 177 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|0,0,0]=2 178 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,1,0,0,0,0|1,0,1]=4 180 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|1,0,0]=3 183 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|2,0,0]=4 184 B7R0.3 C=CCCC(O)CC PH011335 [1,1,0,0,0,0|2,0,0]=4 185 B7R0.3 C=CCSC(C)CC S366307 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.3 CC(CN)OCCO PH007420 [1,1,0,0,0,0|1,0,1]=4 187 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|0,0,2]=4 188 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|2,0,0]=4 189 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|2,0,0]=4 190 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,0]=3 193 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|2,0,0]=4 194 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.3 COCCC(=O)NN CDS018970 [1,1,0,0,0,0|2,0,0]=4 196 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.4 C=C(Br)CCCCBr S881252 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,1,0,0,0,0|0,0,2]=4 199 B7R0.4 C=CCOCC(=O)O CDS023318 [1,1,0,0,0,0|0,0,2]=4 200 B7R0.4 C=COCCN(C)C S441066 [1,1,0,0,0,0|2,0,0]=4 201 B7R0.4 C=CSCCN(C)C S339865 [1,1,0,0,0,0|2,0,0]=4 202 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|2,0,0]=4 203 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|2,0,0]=4 204 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|0,0,1]=3 205 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|0,0,1]=3 206 B7R0.4 CC(C)OCCC#N S563188 [1,1,0,0,0,0|1,0,1]=4 207 B7R0.4 CC(C)OCCCO CBR02059 [1,1,0,0,0,0|0,0,1]=3 208 B7R0.4 CC(C)OCCNN PH019433 [1,1,0,0,0,0|2,0,0]=4 209 B7R0.4 CC(O)CNCCO S361372 [1,1,0,0,0,0|1,0,1]=4 210 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,1]=4 211 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.4 CCCCCC(=N)N CBR01197 [1,1,0,0,0,0|2,0,0]=4 214 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|1,0,0]=3 215 B7R0.4 CCCCNC(=S)N S565970 [1,1,0,0,0,0|1,1,0]=4 216 B7R0.4 CCCCSC(=N)N S500534 [1,1,0,0,0,0|2,0,0]=4 217 B7R0.4 CCCCSC(=N)N S557153 [1,1,0,0,0,0|2,0,0]=4 218 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|1,0,1]=4 221 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|0,0,2]=4 222 B7R0.4 CCOCCC(=N)N PH016244 [1,1,0,0,0,0|2,0,0]=4 223 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|0,0,0]=2 224 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|0,0,0]=2 225 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,0]=2 226 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|1,0,1]=4 227 B7R0.4 COCCNC(C)C CDS000174 [1,1,0,0,0,0|1,0,1]=4 228 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,0,0]=2 229 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|2,0,0]=4 230 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|0,0,1]=3 231 B7R0.4 N#CCSCC(=O)O EME00129 [1,1,0,0,0,0|1,0,1]=4 232 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,0]=3 233 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|2,0,0]=4 234 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|1,0,0]=3 235 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,0]=3 236 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,1,0,0,0,0|0,0,2]=4 237 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|2,0,0]=4 238 B7R0.5 CC(C)C(N)CCO BBO000682 [1,1,0,0,0,0|0,0,1]=3 239 B7R0.5 CC(CCO)N(C)C CBR00155 [1,1,0,0,0,0|1,0,1]=4 240 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|1,0,1]=4 241 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,1,0,0,0,0|2,0,0]=4 242 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|1,0,0]=3 243 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|1,0,0]=3 244 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|1,0,0]=3 245 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|1,0,0]=3 246 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|1,0,0]=3 247 B7R0.8 CC(C)(C)SCCO R395358 [1,1,0,0,0,0|1,0,1]=4 248 B7R0.8 CNCCC(C)(C)O CBR00149 [1,1,0,0,0,0|2,0,0]=4 249 B7R0.8 C[N+](C)(C)CCCO S937398 [1,1,0,0,0,0|1,0,1]=4 250 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,1,0|1,0,0]=3 251 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,1,0|1,0,1]=4 252 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,1,0,0,1,0|1,0,1]=4 253 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [0,1,0,0,1,0|2,0,0]=4 254 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,1,0|1,0,1]=4 255 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,1,0|2,0,0]=4 256 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,1,0|1,0,0]=3 257 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,1,0|1,0,0]=3 258 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,1,0|2,0,0]=4 259 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,1,0,0,1,0|1,0,1]=4 260 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,1,0,0,1,0|2,0,0]=4 261 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,1,0|1,0,0]=3 262 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,1,0,0,0,1|1,0,0]=3 263 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,1,0,0,0,1|0,1,0]=3 264 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,1,0,0,0,1|1,0,1]=4 265 B9R0.1 COC(C)CCOC(=O)C CDS000509 [0,1,0,0,0,1|1,0,0]=3 266 B9R0.1 NCC(=O)NCCC(=O)O S601128 [0,1,0,0,0,1|1,0,1]=4 267 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,1,0,0,0,1|1,0,1]=4 268 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,1,0,0,0,1|1,0,1]=4 269 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,0,1|1,0,1]=4 270 B9R0.7 CC(Br)C(=O)NCC(=O)O S342742 [0,1,0,0,0,1|1,0,1]=4 271 B9R0.7 CC(Br)C(Br)/C=C/C(=O)O S860026 [0,1,0,0,0,1|1,0,1]=4 272 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [0,1,0,0,0,1|0,0,1]=3 273 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [0,1,0,0,0,1|1,0,0]=3 274 B9R0.7 CN(C)C(=S)SCC(=O)O S391972 [0,1,0,0,0,1|1,0,1]=4 275 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,1,0,0,0,1|1,0,0]=3 276 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,1,0,0,0,1|1,0,0]=3 277 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,1,0,0,0,1|1,0,1]=4 278 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,1,0,0,0,1|0,0,0]=2 279 B9R0.56 CC(=O)O[Hg]CC(C)(C)C S881805 [0,1,0,0,0,1|2,0,0]=4 280 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [0,1,0,0,0,1|0,0,0]=2 281 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [0,1,0,0,0,1|1,0,1]=4 282 B9R0.56 CN(C)CCOS(=O)(=O)O PH000603 [0,1,0,0,0,1|2,0,0]=4 283 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [0,1,0,0,0,1|2,0,0]=4 284 B9R0.56 O=C(O)CCCC(F)(F)F CDS002681 [0,1,0,0,0,1|2,0,0]=4 285 B9R0.21 COC(=O)C#CC(C)(C)C T330116 [0,2,0,0,0,0|0,0,2]=4 286 B9R0.21 COC(=O)CSC(C)(C)C EME00019 [0,2,0,0,0,0|1,0,0]=3 287 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,2,0,0,0,0|1,0,1]=4 288 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,2,0,0,0,0|1,0,1]=4 289 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,2,0,0,0,0|0,0,0]=2 290 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,2,0,0,0,0|1,0,1]=4 291 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,2,0,0,0,0|0,0,2]=4 292 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,2,0,0,0,0|1,0,0]=3 293 B9R0.42 COC(=O)/C=C(\N)/C(C)C PH001575 [0,2,0,0,0,0|0,0,2]=4 294 B9R0.43 CCC(CC)CCC(C)O S414557 [0,2,0,0,0,0|1,0,1]=4 295 B9R0.43 COC(CC[N+](=O)[O-])OC PH000085 [0,2,0,0,0,0|1,0,1]=4 296 B9R0.48 C/C=C/C(C)CNC(=O)N T181560 [0,2,0,0,0,0|2,0,0]=4 297 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,2,0,0,0,0|0,0,0]=2 298 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,2,0,0,0,0|1,0,1]=4 299 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,2,0,0,0,0|0,0,0]=2 300 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,2,0,0,0,0|1,0,0]=3 301 B9R0.10 O=C(O)CC(O)C(Cl)(Cl)Cl S739413 [0,2,0,0,0,0|2,0,0]=4 302 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,2,0,0,0,0|0,0,2]=4 303 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,2,0,0,0,0|1,0,1]=4 304 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,2,0,0,0,0|1,0,0]=3 305 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,2,0,0,0,0|1,0,1]=4 306 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,2,0,0,0,0|0,0,0]=2 307 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,2,0,0,0,0|1,0,1]=4 308 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,2,0,0,0,0|0,0,0]=2 309 B9R0.77 CC(C)(C)CCS(=O)(=O)[O-] S799920 [0,2,0,0,0,0|1,0,1]=4 310 B9R0.77 CC(C)(N)COS(=O)(=O)O S547816 [0,2,0,0,0,0|2,0,0]=4 311 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,0]=3 312 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|2,0,0]=4 313 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,1,0,0|2,0,0]=4 314 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|1,0,0]=3 315 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|2,0,0]=4 316 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|2,0,0]=4 317 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|2,0,0]=4 318 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,1,0,0|1,0,1]=4 320 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|2,0,0]=4 321 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 322 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,0]=3 323 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 324 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 325 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|1,0,0]=3 327 B7R1.5 CC1CC1CNN PH019040 [1,0,0,1,0,0|2,0,0]=4 328 B7R1.7 NNCCC1CC1 PH019451 [1,0,0,1,0,0|2,0,0]=4 329 B7R1.7 O=COCC1CO1 PH008850 [1,0,0,1,0,0|2,0,0]=4 330 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|1,0,0]=3 331 B7R1.14 CC1(CCCN1)C CDS009329 [1,0,0,1,0,0|1,0,1]=4 332 B7R1.17 CC1CCS1(=O)=O T172936 [1,0,0,1,0,0|1,0,1]=4 333 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [1,0,0,1,0,0|1,0,1]=4 334 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,1,0,0|1,0,1]=4 335 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|1,0,0]=3 336 B7R1.18 NC(=O)C1CNC1 PHB00032 [1,0,0,1,0,0|2,0,0]=4 337 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|1,0,0]=3 338 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|1,0,0]=3 339 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,0]=2 340 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,0,0,1,0,1|2,0,0]=4 341 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,0,0,1,0,1|2,0,0]=4 342 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,1|1,0,1]=4 343 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,0,0,1,0,1|1,0,1]=4 344 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,1|1,0,0]=3 345 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,1|1,0,0]=3 346 B9R1.49 C=C1CCCC(CC1)C T170666 [0,0,0,1,0,1|2,0,0]=4 347 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,0,0,1,0,1|1,0,0]=3 348 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,0,0,1,0,1|2,0,0]=4 349 B9R1.66 CC1(CCCC(C1)O)C S480940 [0,0,0,1,0,1|1,0,1]=4 350 B9R1.85 O=C(O)/C=C/NC1CC1 L164003 [0,0,0,1,0,1|0,0,2]=4 351 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,1,0,0|1,0,1]=4 352 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,1,0,0|1,0,1]=4 353 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,1,0,0|2,0,0]=4 354 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,1,0,1,0,0|1,0,1]=4 355 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|1,0,0]=3 356 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,1,0,1,0,0|1,0,1]=4 357 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,1,0,1,0,0|1,0,1]=4 358 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,1,0,0|1,0,0]=3 359 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,1,0,0|1,0,1]=4 360 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|0,0,0]=2 361 B9R1.125 CC1(CCC(=O)N1)C#N PH001391 [0,1,0,1,0,0|1,0,1]=4 362 B9R1.125 CC1(COC(=O)N1)CO S756229 [0,1,0,1,0,0|2,0,0]=4 363 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|0,0,0]=2 364 B9R1.133 CNC1CCS(=O)(=O)C1 R523976 [0,1,0,1,0,0|1,0,1]=4 365 B9R1.133 COC1CCS(=O)(=O)C1 PH003012 [0,1,0,1,0,0|1,0,1]=4 366 B9R1.133 O=S1(=O)CCC(C1)CO CBR01811 [0,1,0,1,0,0|1,0,1]=4 367 B9R1.185 CC1(CC1C(=O)NN)C CBR01561 [0,1,0,1,0,0|1,0,0]=3 368 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [0,1,0,1,0,0|1,0,0]=3 369 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,1,0,1,0,0|1,0,0]=3 370 B9R1.36 CC1(CC(C(C1)O)O)C T239062 [0,1,0,1,0,0|1,0,1]=4 371 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,1,0,1,0,0|1,0,0]=3 372 B9R1.36 CC1CS(=O)(=O)CC1N R679151 [0,1,0,1,0,0|1,0,1]=4 373 B9R1.38 CC1(C=C(C[C@H]1O)Br)C T256455 [0,1,0,1,0,0|2,0,0]=4 374 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,1,0,1,0,0|1,0,0]=3 375 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|0,0,0]=2 376 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,1,0,1,0,0|1,0,1]=4 377 B9R1.164 O=C(O)C1CC(C1)(F)F MNO000127 [0,1,0,1,0,0|1,0,0]=3 378 B9R1.51 O=C1CC(O1)C(Cl)(Cl)Cl R427349 [0,1,0,1,0,0|2,0,0]=4 379 B9R1.115 O=S(=O)(Cl)CCC1CC1 CDS023944 [0,1,0,1,0,0|1,0,1]=4 380 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|2,0,0]=4 381 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,2,0|2,0,0]=4 382 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,2,0|2,0,0]=4 383 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,2,0|1,1,0]=4 384 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,2,0|1,0,1]=4