0 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,0|1,1,2]=4 2 B7R0.6 CC(=NNC(=O)N)C S449784 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,0,0,0,0,0|2,1,0]=3 4 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,0,0,0,0,0|2,0,2]=4 6 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.6 CC(C)CCC(=N)N PH014985 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,0,0,0,0,0|2,0,1]=3 11 B7R0.6 CC(C)CNC(C)C CBR01340 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.6 CC(C)COC(=O)N S362840 [0,0,0,0,0,0|1,0,0]=1 13 B7R0.6 CC(C)CSC(C)C S547204 [0,0,0,0,0,0|1,1,1]=3 14 B7R0.6 CC(C)NNC(C)C S764884 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.6 CN(C)CCC(=N)S PH015242 [0,0,0,0,0,0|3,1,0]=4 17 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,0|3,0,0]=3 18 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,0|3,0,0]=3 19 B7R0.6 CN(C)CCN(C)C S745758 [0,0,0,0,0,0|4,0,0]=4 20 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,0|4,0,0]=4 21 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,0|3,0,0]=3 22 B6R0.4 C=CCCC(C)C R289442 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.4 C=CCNC(C)C CBR02371 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.4 C=COCC(=C)C T284386 [1,0,0,0,0,0|0,0,3]=4 26 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.4 CC(C)CN=C=S CDS001467 [1,0,0,0,0,0|1,1,1]=4 29 B6R0.4 CC(C)OCCN CDS000373 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|2,1,0]=4 35 B6R0.4 CCCNC(=N)N L254797 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|0,1,0]=2 37 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|1,1,1]=4 38 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|3,0,0]=4 40 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|3,0,0]=4 42 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.4 CSCCC(C)C S351520 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|3,0,0]=4 46 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|3,0,0]=4 47 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,0,0,0,0,0|2,0,1]=4 48 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,0,0,0,0|1,0,2]=4 49 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,1,0,0,0,0|1,0,1]=3 50 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,0|1,0,1]=3 51 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,0,0,0,0|0,1,0]=2 53 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.9 CC(C)OCC(O)CCl S553190 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,0|1,0,1]=3 56 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,0|1,0,2]=4 57 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.23 C(Cl)(Cl)C(O)NC(=O)C PH009005 [0,1,0,0,0,0|3,0,0]=4 60 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,0,0,0,0|1,0,1]=3 62 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,0,0,0,0|2,0,1]=4 63 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,0|2,0,0]=3 64 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|2,0,0]=3 66 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,0|2,0,0]=3 67 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,0|3,0,0]=4 68 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,0|3,0,0]=4 69 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|2,0,0]=3 70 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|2,0,0]=3 71 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|3,0,0]=4 72 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|3,0,0]=4 73 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,1,0,0,0,0|1,0,2]=4 74 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,1,0,0,0,0|3,0,0]=4 77 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,0|2,0,0]=3 78 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [0,1,0,0,0,0|3,0,0]=4 80 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,0,0,0,0|3,0,0]=4 81 B8R0.29 CC(C)NCC(C)(C)O S509078 [0,1,0,0,0,0|2,0,1]=4 82 B8R0.29 O=C(Cl)OCC(F)(F)F CDS021574 [0,1,0,0,0,0|3,0,0]=4 83 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,0,0,1,0,0|3,0,0]=4 84 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,1,0,0|2,0,1]=4 87 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,1,0,0|2,0,1]=4 88 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,1,0,0|2,0,0]=3 89 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,0|2,0,0]=3 90 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|2,0,0]=3 91 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|3,0,0]=4 93 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.35 CC(C)NCC1CC1 CBR01259 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,0|2,0,1]=4 96 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,0|2,0,0]=3 97 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,0|2,0,0]=3 98 B8R1.51 CC1(CNC(=S)N1)C T149195 [0,0,0,1,0,0|2,1,0]=4 99 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,0|1,0,0]=2 100 B8R1.51 CC1CCC(N1)(C)C CBR01640 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.51 CC1CNC(C1)(C)C CBR01529 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.51 CC1COC(O1)(C)C T332623 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.51 CC1NC(CO1)(C)C PH016117 [0,0,0,1,0,0|1,0,1]=3 104 B8R1.69 CC1(CCS1(=O)=O)C T176273 [0,0,0,1,0,0|3,0,0]=4 105 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|2,0,0]=3 106 B6R0.2 C=C(C)CC(C)C R289256 [0,0,0,0,1,0|1,0,0]=2 107 B6R0.2 CC(=CC(C)C)C R289302 [0,0,0,0,1,0|1,0,1]=3 108 B6R0.2 CC(=CN(C)C)C S365297 [0,0,0,0,1,0|2,0,1]=4 109 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,1,0|1,0,1]=3 110 B6R0.2 CC(=O)NC(C)C S378992 [0,0,0,0,1,0|1,0,0]=2 111 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,1,0|1,1,1]=4 112 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,1,0|2,0,1]=4 113 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,0,0,0,1,0|1,0,0]=2 114 B6R0.2 CC(C)OC(=S)N PH008713 [0,0,0,0,1,0|1,1,0]=3 115 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,1,0|2,0,0]=3 116 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,0,0,0,1,0|2,0,0]=3 117 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,1|0,0,2]=3 118 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,0,0,0,0,1|3,0,0]=4 119 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,0,0,0,0,1|1,0,2]=4 120 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,0,0,0,1|1,0,0]=2 121 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,0,0,0,0,1|2,0,0]=3 122 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,1|1,0,1]=3 123 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,1|1,0,1]=3 124 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,0,0,0,1|0,1,0]=2 125 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,0,0,0,0,1|2,0,1]=4 126 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,0,0,0,0,1|1,0,0]=2 127 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,1|2,0,0]=3 128 B8R0.28 CC(C)CNCC(C)C S835676 [0,0,0,0,0,1|2,0,1]=4 129 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,1|1,0,0]=2 130 B8R0.28 CC(C)COCC(C)O CDS018532 [0,0,0,0,0,1|0,0,2]=3 131 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,0,0,0,0,1|2,0,0]=3 132 B8R0.28 CC(O)COCC(C)O PH011069 [0,0,0,0,0,1|1,0,2]=4 133 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,0,0,0,0,1|3,0,0]=4 134 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,0]=3 135 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,0]=3 136 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|0,0,2]=4 138 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.1 CC(C)CCCl S564524 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.1 CCOC(=S)N PH003667 [2,0,0,0,0,0|1,1,0]=4 141 B5R0.1 CCOC(=S)[S-] R464988 [2,0,0,0,0,0|1,1,0]=4 142 B5R0.1 CCOC(=S)[S-] R533475 [2,0,0,0,0,0|1,1,0]=4 143 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 144 B5R0.1 CNCC(C)C CDS000422 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 146 B5R0.1 COC[C@@H](C)N CDS023796 [2,0,0,0,0,0|1,0,0]=3 147 B5R0.1 COC[C@H](C)N CDS001149 [2,0,0,0,0,0|1,0,0]=3 148 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 149 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|2,0,0]=4 150 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,1]=4 151 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|0,0,1]=3 152 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|1,0,1]=4 153 B7R0.2 C=CC(C)OC(=O)C S413755 [1,1,0,0,0,0|0,0,2]=4 154 B7R0.2 C=CC(O)CC(C)C PH008414 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|2,0,0]=4 156 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|2,0,0]=4 157 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|1,0,1]=4 158 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|2,0,0]=4 159 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|1,0,1]=4 160 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|2,0,0]=4 161 B7R0.3 C=CCOC(=O)CBr PH008698 [1,1,0,0,0,0|0,0,2]=4 162 B7R0.3 CCC#CC(=O)OC T242845 [1,1,0,0,0,0|1,0,1]=4 163 B7R0.3 CCCNC(=O)CCl OTV000047 [1,1,0,0,0,0|1,0,0]=3 164 B7R0.3 CCCNC(=S)NC S512176 [1,1,0,0,0,0|1,1,0]=4 165 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|0,0,0]=2 166 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|0,0,0]=2 167 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|0,0,0]=2 168 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|2,0,0]=4 169 B7R0.3 CCOCC(O)CCl S379220 [1,1,0,0,0,0|1,0,1]=4 170 B7R0.3 CNC(=O)OCCCl L163082 [1,1,0,0,0,0|1,0,0]=3 171 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|1,0,0]=3 172 B7R0.3 CNCCC(=O)NC CBR01261 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.3 NNC(=O)OCCO S749680 [1,1,0,0,0,0|2,0,0]=4 174 B7R0.4 C#CCOCC(=O)C S38874 [1,1,0,0,0,0|0,0,2]=4 175 B7R0.4 C/C(=C\CCCBr)/Br S877557 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.4 C=CCCOC(=O)C S510343 [1,1,0,0,0,0|0,0,1]=3 177 B7R0.4 C=COCCN(C)C S441066 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|1,0,0]=3 179 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|0,0,0]=2 180 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|1,0,1]=4 181 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|0,1,1]=4 182 B7R0.4 CC(C)OCCCO CBR02059 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|0,1,1]=4 189 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|2,0,0]=4 190 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.4 COCCNC(C)C CDS000174 [1,1,0,0,0,0|2,0,0]=4 193 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|2,0,0]=4 194 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|0,0,0]=2 195 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|2,0,0]=4 196 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.5 CC(=O)N(C)CCN PH019599 [1,1,0,0,0,0|2,0,0]=4 200 B7R0.5 CC(=O)N(C)CCO CBR01454 [1,1,0,0,0,0|2,0,0]=4 201 B7R0.5 CCCC(=C(C)C)C R289469 [1,1,0,0,0,0|2,0,0]=4 202 B7R0.8 CCNCC(C)(C)O S373400 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.8 CNCCC(C)(C)O CBR00149 [1,1,0,0,0,0|2,0,0]=4 204 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,1,0,0,1,0|0,0,0]=2 205 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,1,0,0,1,0|2,0,0]=4 206 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,1,0,0,1,0|1,0,1]=4 207 B7R0.9 CC(C)CC(C)(C)O S679178 [0,1,0,0,1,0|0,0,2]=4 208 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,1,0,0,1,0|2,0,0]=4 209 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,1,0,0,1,0|2,0,0]=4 210 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,1,0,0,1,0|0,0,2]=4 211 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,1,0,0,1,0|2,0,0]=4 212 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,1,0,0,1,0|0,0,2]=4 213 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,1,0,0,1,0|2,0,0]=4 214 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,1,0|2,0,0]=4 215 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,1,0,0,1,0|2,0,0]=4 216 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,1,0,0,1,0|1,0,0]=3 217 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,1,0,0,0,1|0,0,0]=2 218 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,1,0,0,0,1|0,0,0]=2 219 B9R0.1 COC(C)CCOC(=O)C CDS000509 [0,1,0,0,0,1|0,0,0]=2 220 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,1,0,0,0,1|0,0,0]=2 221 B9R0.7 CC(=O)NCC(=O)N(C)C EME00400 [0,1,0,0,0,1|2,0,0]=4 222 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,1,0,0,0,1|2,0,0]=4 223 B9R0.56 CC(=O)O[Hg]CC(C)(C)C S881805 [0,1,0,0,0,1|0,0,0]=2 224 B9R0.56 CC(C)(C)SCCC(=O)O PH010949 [0,1,0,0,0,1|2,0,0]=4 225 B9R0.56 CN(C)CCOS(=O)(=O)C PH012214 [0,1,0,0,0,1|2,0,0]=4 226 B9R0.21 CCC(=O)NOC(C)(C)C S287849 [0,2,0,0,0,0|2,0,0]=4 227 B9R0.21 CNC(=O)OCC(Cl)(Cl)Cl S889261 [0,2,0,0,0,0|2,0,0]=4 228 B9R0.21 COC(=O)C#CC(C)(C)C T330116 [0,2,0,0,0,0|1,0,1]=4 229 B9R0.21 COC(=O)CSC(C)(C)C EME00019 [0,2,0,0,0,0|2,0,0]=4 230 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,2,0,0,0,0|1,0,0]=3 231 B9R0.24 C=CC(=O)OCC(Br)CBr PH011729 [0,2,0,0,0,0|1,0,1]=4 232 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,2,0,0,0,0|1,0,1]=4 233 B9R0.24 O=C(CCl)OCC(Br)CBr S556394 [0,2,0,0,0,0|1,0,0]=3 234 B9R0.42 COC(=O)/C=C(\N)/C(C)C PH001575 [0,2,0,0,0,0|1,0,1]=4 235 B9R0.43 CCC(C=CC(=O)C)CC S361704 [0,2,0,0,0,0|1,0,1]=4 236 B9R0.48 C/C=C/C(C)CNC(=O)N T181560 [0,2,0,0,0,0|2,0,0]=4 237 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,2,0,0,0,0|2,0,0]=4 238 B9R0.48 CCOC(C)OCC(C)C CDS018832 [0,2,0,0,0,0|0,0,2]=4 239 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,2,0,0,0,0|2,0,0]=4 240 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,2,0,0,0,0|1,0,0]=3 241 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,2,0,0,0,0|2,0,0]=4 242 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,2,0,0,0,0|2,0,0]=4 243 B9R0.77 CC(C)(C)COS(=O)(=O)Br S778796 [0,2,0,0,0,0|2,0,0]=4 244 B9R0.77 CC(C)(N)COS(=O)(=O)O S547816 [0,2,0,0,0,0|2,0,0]=4 245 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|0,0,0]=2 246 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|1,0,0]=3 247 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|1,0,0]=3 249 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,0]=3 250 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,0]=3 251 B7R1.3 CC1=NCCCN1 PH016717 [1,0,0,1,0,0|2,0,0]=4 252 B7R1.3 CC1=NCCCS1 PH000571 [1,0,0,1,0,0|1,1,0]=4 253 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,1,0,0|1,0,1]=4 255 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|2,0,0]=4 256 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 257 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,0]=3 258 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 259 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|1,0,0]=3 261 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|1,0,0]=3 262 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|1,0,1]=4 263 B7R1.7 O=COCC1CO1 PH008850 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|2,0,0]=4 265 B7R1.14 CC1(COCN1)C S942308 [1,0,0,1,0,0|1,0,1]=4 266 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|2,0,0]=4 267 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|1,0,0]=3 268 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|2,0,0]=4 269 B7R1.32 CC1(CC1(C)C)C R289647 [0,0,0,1,1,0|1,0,1]=4 270 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,0,0,1,0,1|2,0,0]=4 271 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,0,0,1,0,1|2,0,0]=4 272 B9R1.49 C=C1CCCC(CC1)C T170666 [0,0,0,1,0,1|2,0,0]=4 273 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,0,0,1,0,1|2,0,0]=4 274 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,0,0,1,0,1|2,0,0]=4 275 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,1,0,0|2,0,0]=4 276 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,1,0,1,0,0|1,0,1]=4 277 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|1,0,0]=3 278 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,1,0,0|1,0,0]=3 279 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|0,0,0]=2 280 B9R1.125 CC1(COC(=O)N1)CO S756229 [0,1,0,1,0,0|1,0,0]=3 281 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|2,0,0]=4 282 B9R1.185 CC1(CC1C(=O)NN)C CBR01561 [0,1,0,1,0,0|2,0,0]=4 283 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [0,1,0,1,0,0|1,0,0]=3 284 B9R1.36 CC1(C=C(C(=O)C1)Br)C T227870 [0,1,0,1,0,0|1,0,1]=4 285 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,1,0,1,0,0|1,0,0]=3 286 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,1,0,1,0,0|2,0,0]=4 287 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,1,0,1,0,0|2,0,0]=4 288 B9R1.38 N1C(=O)CC(C1=O)(C)C S950858 [0,1,0,1,0,0|1,0,1]=4 289 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|2,0,0]=4 290 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,1,0,1,0,0|1,0,1]=4 291 B9R1.51 O=C1CC(O1)C(Cl)(Cl)Cl R427349 [0,1,0,1,0,0|2,0,0]=4 292 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|2,0,0]=4 293 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,2,0|0,0,2]=4 294 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,2,0|2,0,0]=4 295 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,2,0|1,0,0]=3 296 B5R0.5 CC(=S)N(C)C S622877 [0,0,0,0,2,0|1,1,0]=4 297 B5R0.5 CC(C)C(=N)N CDS015019 [0,0,0,0,2,0|2,0,0]=4 298 B5R0.5 CC(C)C(=S)N PH006913 [0,0,0,0,2,0|1,1,0]=4 299 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,2,0|2,0,0]=4