0 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.5 CC(=O)N(C)CCN PH019599 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.5 CC(C)C(N)CCO BBO000682 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.5 CCCC(=C(C)C)C R289469 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.5 CCCC(C)C(C)O S433373 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,0,0,0,0,0|2,0,2]=4 14 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.5 NCCC(N)C(=O)O PH018181 [0,0,0,0,0,0|1,0,0]=1 16 B6R0.1 CC(CO)CCN CDS000171 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.1 CCCC(N)CC CBR01120 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.1 CC[C@H](N)COC PH019017 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 N/C(=N\O)/CCO CBR01465 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.3 CC(CN)C(=O)O CDS014136 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.3 CC(CS)C(=O)O CDS000283 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.3 CCC(C)C(=O)N S799637 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 CCC(N)C(=O)N S784044 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.3 CCC(O)C(=O)O CDS000492 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,0,0,0,0,0|1,0,1]=3 30 B6R0.3 CNC(C)C(=O)N CBR00065 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,0,0,0,0,0|2,0,0]=3 32 B6R0.3 N#CC(N)C(=O)N CDS004651 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.3 NCC(N)C(=O)O R278769 [1,0,0,0,0,0|1,0,0]=2 34 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,0]=3 42 B6R0.4 CCCNC(=N)N L254797 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.4 COCCC(=N)N CBR01198 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|1,0,1]=3 52 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|1,0,0]=2 55 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,0,0,0,0|1,0,1]=3 57 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,1,0,0,0,0|2,0,0]=3 62 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,0,0,0,0|2,0,0]=3 63 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,0,0,0,0|0,0,0]=1 64 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,1,0,0,0,0|1,0,1]=3 65 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,1,0,0,0,0|2,0,0]=3 66 B8R0.8 CCCCC(C)C(C)O S374199 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,1,0,0,0,0|1,0,0]=2 68 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,1,0,0,0,0|1,0,0]=2 69 B8R0.8 NCCCC(N)C(=O)O S594881 [0,1,0,0,0,0|0,0,0]=1 70 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,1,0,0,0,0|0,0,0]=1 71 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,1,0,0,0,0|2,0,0]=3 72 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,1,0,0,0,0|2,0,0]=3 73 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,1,0,0,0,0|2,0,0]=3 74 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,1,0,0,0,0|2,0,1]=4 75 B8R0.14 CCCC(C)S(=O)(=O)Cl CDS005988 [0,1,0,0,0,0|2,0,1]=4 76 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,1,0,0,0,0|2,0,0]=3 77 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,0|1,0,2]=4 78 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,1,0,0,0,0|2,0,0]=3 83 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|2,0,0]=3 85 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,1,0,0,0,0|1,0,2]=4 87 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,1,0,0,0,0|1,0,2]=4 88 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|2,0,1]=4 89 B8R1.5 CC1SCCNC1=O R305707 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,0,1,0,0|1,0,0]=2 91 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,0,0,1,0,0|1,0,1]=3 92 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,0,0,1,0,0|1,0,1]=3 93 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,0,1,0,0|1,0,0]=2 95 B8R1.5 O=C1CCOCC1F SYX00096 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.5 OC1CCCC=C1Br T272590 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.5 OC1CCCCC1Br PH007482 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,0,0,1,0,0|1,0,0]=2 101 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [0,0,0,1,0,0|1,0,2]=4 102 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,0,0,1,0,0|2,0,0]=3 103 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,0,0,1,0,0|1,0,0]=2 104 B8R1.7 S=C([S-])C1CCCN1 R128589 [0,0,0,1,0,0|0,2,0]=3 105 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,0,0,1,0,0|1,0,0]=2 106 B8R1.19 CC1CCCS1(=O)=O S566659 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|2,0,0]=3 108 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|2,0,0]=3 109 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,0,1,0,0|2,0,0]=3 111 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,0,0,1,0,0|2,0,0]=3 112 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,0,0,0,0,1|2,0,1]=4 113 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,0,0,0,0,1|0,0,0]=1 114 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,0,0,0,0,1|2,0,1]=4 115 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|2,0,0]=4 116 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|1,0,1]=4 118 B5R0.1 COC[C@@H](C)N CDS023796 [2,0,0,0,0,0|1,0,1]=4 119 B5R0.1 COC[C@H](C)N CDS001149 [2,0,0,0,0,0|1,0,1]=4 120 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|1,0,1]=4 121 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|0,0,2]=4 123 B5R0.2 C=CCNCC PH014544 [2,0,0,0,0,0|2,0,0]=4 124 B5R0.2 C=CCSCC S620327 [2,0,0,0,0,0|2,0,0]=4 125 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 126 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|2,0,0]=4 127 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 128 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,0,1]=4 129 B5R0.3 C(=O)C(S)CO S612626 [2,0,0,0,0,0|2,0,0]=4 130 B5R0.3 CCC(N)CC TMT00064 [2,0,0,0,0,0|1,0,1]=4 131 B5R0.5 CC(=O)C(C)F CDS002853 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.5 CC(O)C(=O)[O-] S933260 [2,0,0,0,0,0|1,0,1]=4 133 B7R0.2 C=CC(O)CC(C)C PH008414 [1,1,0,0,0,0|2,0,0]=4 134 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,1,0,0,0,0|0,0,1]=3 135 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|1,0,1]=4 136 B7R0.3 CCCCC(N)CC CDS021471 [1,1,0,0,0,0|1,0,1]=4 137 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,1,0,0,0,0|1,0,1]=4 138 B7R0.3 CCCN[C@H](C)CO PH014618 [1,1,0,0,0,0|1,0,1]=4 139 B7R0.3 CCSCC(O)CO R161446 [1,1,0,0,0,0|1,0,1]=4 140 B7R0.3 CCSCC(O)CO S327050 [1,1,0,0,0,0|1,0,1]=4 141 B7R0.7 C/C=C/C(O)CCC S417386 [1,1,0,0,0,0|2,0,0]=4 142 B7R0.7 C=CCC(O)CCC S350389 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.7 CCCC(S)CCO CDS001520 [1,1,0,0,0,0|1,0,1]=4 144 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.11 C=CC(C)(O)CCC S504823 [1,1,0,0,0,0|2,0,0]=4 146 B7R0.11 CCCC(Cl)(Cl)C=O PH014411 [1,1,0,0,0,0|1,0,0]=3 147 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [1,1,0,0,0,0|2,0,0]=4 148 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [1,1,0,0,0,0|2,0,0]=4 149 B7R0.13 CCC(C)(O)C(=O)C PH007065 [1,1,0,0,0,0|2,0,0]=4 150 B7R0.13 COC(C)(C)C(=O)O CDS009439 [1,1,0,0,0,0|2,0,0]=4 151 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [1,1,0,0,0,0|2,0,0]=4 152 B7R0.14 CCC(N)P(=O)(O)O R426547 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [1,1,0,0,0,0|0,0,2]=4 154 B7R0.15 CCC(CC)C(=O)C PH016168 [1,1,0,0,0,0|2,0,0]=4 155 B7R0.15 CCC(CC)C(=O)N S378488 [1,1,0,0,0,0|2,0,0]=4 156 B7R0.15 CCC(NN)C(=O)O PH009006 [1,1,0,0,0,0|0,0,0]=2 157 B7R0.15 CCC(NO)C(=O)O S283789 [1,1,0,0,0,0|0,0,0]=2 158 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [1,1,0,0,0,0|1,0,0]=3 160 B7R0.16 CC(O)C(N)C(=O)N S781339 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [1,1,0,0,0,0|2,0,0]=4 162 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [1,1,0,0,0,0|1,0,0]=3 163 B7R0.4 C=C(Br)CCCCBr S881252 [1,1,0,0,0,0|2,0,0]=4 164 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,1,0,0,0,0|0,0,2]=4 165 B7R0.4 C=CCOCC(=O)O CDS023318 [1,1,0,0,0,0|0,0,2]=4 166 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|2,0,0]=4 168 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|1,0,1]=4 170 B7R0.4 CCCCCC(=N)N CBR01197 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|1,0,0]=3 172 B7R0.4 CCCCNC(=S)N S565970 [1,1,0,0,0,0|1,1,0]=4 173 B7R0.4 CCCCSC(=N)N S500534 [1,1,0,0,0,0|2,0,0]=4 174 B7R0.4 CCCCSC(=N)N S557153 [1,1,0,0,0,0|2,0,0]=4 175 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|0,0,2]=4 177 B7R0.4 CCOCCC(=N)N PH016244 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|0,0,0]=2 179 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|0,0,0]=2 180 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,0]=2 181 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,0,0]=2 183 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|2,0,0]=4 184 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|0,0,1]=3 185 B7R0.4 N#CCSCC(=O)O EME00129 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|2,0,0]=4 188 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|1,0,0]=3 189 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,0]=3 190 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,1,0,0,0,0|0,0,2]=4 191 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.6 CC(C)CCC(=N)N PH014985 [1,1,0,0,0,0|2,0,0]=4 193 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|1,0,0]=3 194 B7R0.6 CC(C)COC(=O)N S362840 [1,1,0,0,0,0|2,0,0]=4 195 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,1,0,0,0,0|1,0,0]=3 196 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,1,0,0,0,0|1,0,0]=3 197 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,1,0,0,0,0|1,0,0]=3 198 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,1,0,0,0,0|1,0,0]=3 199 B7R0.6 O=C(O)CCC(=O)O S427594 [1,1,0,0,0,0|1,0,1]=4 200 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,1,0,0,0,1|0,0,0]=2 201 B9R0.14 CCCC(=CC(=O)O)CC S361712 [0,1,0,0,0,1|1,0,1]=4 202 B9R0.14 CCCC(CC)NC(=O)N S502553 [0,1,0,0,0,1|2,0,0]=4 203 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,1|1,0,1]=4 204 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,1,0,0,0,1|0,0,0]=2 205 B9R0.27 CCC(=O)C(C)C(=O)OC S84574 [0,2,0,0,0,0|1,0,1]=4 206 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,2,0,0,0,0|0,0,0]=2 207 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,2,0,0,0,0|1,0,0]=3 208 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,2,0,0,0,0|0,0,0]=2 209 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,2,0,0,0,0|0,0,0]=2 211 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,2,0,0,0,0|0,0,1]=3 212 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,2,0,0,0,0|0,0,0]=2 213 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,2,0,0,0,0|0,0,0]=2 214 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,2,0,0,0,0|1,0,1]=4 215 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,2,0,0,0,0|1,0,1]=4 216 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,2,0,0,0,0|0,0,2]=4 217 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,2,0,0,0,0|0,0,2]=4 218 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,2,0,0,0,0|0,0,1]=3 219 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,2,0,0,0,0|0,0,1]=3 220 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,2,0,0,0,0|0,0,2]=4 221 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,2,0,0,0,0|1,0,0]=3 222 B9R0.47 CC(NCCC#N)C(=O)O S114073 [0,2,0,0,0,0|1,0,1]=4 223 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,2,0,0,0,0|0,0,0]=2 224 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [0,2,0,0,0,0|1,0,0]=3 225 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,2,0,0,0,0|1,0,1]=4 226 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,2,0,0,0,0|2,0,0]=4 227 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,2,0,0,0,0|1,0,1]=4 228 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,2,0,0,0,0|0,0,0]=2 229 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [0,2,0,0,0,0|1,0,0]=3 231 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [0,2,0,0,0,0|1,0,1]=4 232 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [0,2,0,0,0,0|2,0,0]=4 233 B9R0.33 CCCC(C(=O)N)C(=O)N PH009402 [0,2,0,0,0,0|1,0,0]=3 234 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,2,0,0,0,0|1,0,1]=4 235 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,2,0,0,0,0|1,0,0]=3 236 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,1,0,0|1,0,0]=3 237 B7R1.1 OCC1CCCN1 CDS000339 [1,0,0,1,0,0|0,0,1]=3 238 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|1,0,1]=4 239 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|1,0,1]=4 240 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|1,0,1]=4 241 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,1,0,0|0,0,1]=3 242 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|1,0,1]=4 243 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|1,0,0]=3 244 B7R1.4 NC1CCSC1=O S784036 [1,0,0,1,0,0|1,0,0]=3 245 B7R1.4 NN1CCOC1=O S462624 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,0,0,1,0,0|1,0,0]=3 247 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [1,0,0,1,0,0|1,0,1]=4 248 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [1,0,0,1,0,0|1,0,1]=4 249 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,0,0,1,0,0|2,0,0]=4 250 B7R1.21 CCCC1(CC1)N CBR00865 [1,0,0,1,0,0|1,0,1]=4 251 B7R1.22 CCC(N)C1CC1 CBR01739 [1,0,0,1,0,0|1,0,1]=4 252 B7R1.25 CC1(COC1)C=O CDS006155 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|2,0,0]=4 255 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|0,0,0]=2 256 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|1,0,0]=3 257 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,0]=2 258 B9R1.13 CC(=O)CC1CCCC1 L162353 [0,0,0,1,0,1|2,0,0]=4 259 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [0,0,0,1,0,1|2,0,0]=4 260 B9R1.13 NC(=O)NC1CCCC1 S345148 [0,0,0,1,0,1|2,0,0]=4 261 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [0,0,0,1,0,1|2,0,0]=4 262 B9R1.13 O=C(O)C=C1CCCC1 S757934 [0,0,0,1,0,1|1,0,1]=4 263 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [0,0,0,1,0,1|1,0,0]=3 264 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [0,0,0,1,0,1|2,0,0]=4 265 B9R1.13 O=C(O)CN1CCCC1 L481092 [0,0,0,1,0,1|2,0,0]=4 266 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,0,0,1,0,1|2,0,0]=4 267 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,0,0,1,0,1|2,0,0]=4 268 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|2,0,0]=4 269 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,1,0,0|1,0,0]=3 270 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [0,1,0,1,0,0|1,0,0]=3 271 B9R1.11 COC(=O)C1CCCN1 CDS003215 [0,1,0,1,0,0|0,0,0]=2 272 B9R1.11 COC(=O)C1CCCN1 CDS004943 [0,1,0,1,0,0|0,0,0]=2 273 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [0,1,0,1,0,0|2,0,0]=4 274 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [0,1,0,1,0,0|2,0,0]=4 275 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [0,1,0,1,0,0|2,0,0]=4 276 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,1,0,1,0,0|2,0,0]=4 277 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [0,1,0,1,0,0|1,0,1]=4 278 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [0,1,0,1,0,0|1,0,1]=4 279 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [0,1,0,1,0,0|1,0,1]=4 280 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,1,0,0|2,0,0]=4 281 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|1,0,0]=3 282 B9R1.186 COC(=O)C1(CCC1)N CDS020914 [0,1,0,1,0,0|0,0,0]=2 283 B9R1.6 CC(=O)C1CCCCC1 PH000084 [0,1,0,1,0,0|2,0,0]=4 284 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [0,1,0,1,0,0|1,0,0]=3 285 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,1,0,1,0,0|1,0,0]=3 286 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [0,1,0,1,0,0|2,0,0]=4 287 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [0,1,0,1,0,0|2,0,0]=4 288 B9R1.6 O=C(O)C1=COCCC1 CDS022220 [0,1,0,1,0,0|1,0,1]=4 289 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,1,0,1,0,0|1,0,0]=3 290 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,1,0,1,0,0|1,0,0]=3 291 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [0,1,0,1,0,0|0,0,0]=2 292 B9R1.6 O=C(O)C1CNCCN1 PH011527 [0,1,0,1,0,0|0,0,0]=2 293 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,1,0,1,0,0|1,0,0]=3 294 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,1,0,1,0,0|0,0,2]=4 295 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,1,0,1,0,0|1,0,1]=4 296 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,1,0,1,0,0|1,0,0]=3 297 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,1,0,1,0,0|0,0,0]=2 298 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|0,0,0]=2 299 B9R1.163 CC1(CCCC1)C(=O)N S11585 [0,1,0,1,0,0|2,0,0]=4 300 B9R1.163 CC1(OCCO1)C(=O)O CBR01802 [0,1,0,1,0,0|2,0,0]=4 301 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [0,1,0,1,0,0|1,0,0]=3 302 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [0,1,0,1,0,0|1,0,0]=3 303 B9R1.165 CC(N)(C(=O)O)C1CC1 CBR01846 [0,1,0,1,0,0|0,0,0]=2 304 B9R1.179 COCC1(CC1)C(=O)O CDS008272 [0,1,0,1,0,0|2,0,0]=4 305 B9R1.90 CCC1NC(=O)C1CC T173827 [0,1,0,1,0,0|2,0,0]=4 306 B9R1.119 CCC1(COC1)C(=O)O SYX00406 [0,1,0,1,0,0|2,0,0]=4 307 B9R1.119 NC(=O)C1(CCC1)CO CBR00172 [0,1,0,1,0,0|2,0,0]=4 308 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,1,0,1,0,0|2,0,0]=4 309 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,1,0,1,0,0|2,0,0]=4 310 B9R1.164 O=C(O)C1CC(C1)(F)F MNO000127 [0,1,0,1,0,0|2,0,0]=4 311 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|2,0,0]=4 312 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|2,0,0]=4 313 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,2,0,0|2,0,0]=4 314 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,0,0,0,0,2|1,0,0]=3