0 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.2 CCC(C)C(O)C(C)C S408050 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,0,0,0,0,0|1,0,0]=1 6 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,0,0,0,0,0|1,0,0]=2 9 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,0,0,0,0,0|1,0,0]=2 10 B7R0.2 CCC(O)CC(C)O PH001987 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,0,0,0,0,0|0,0,0]=1 12 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,0,0,0,0,0|2,0,0]=3 13 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,0,0,0,0,0|2,0,0]=3 16 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,0,0,0,0,0|0,0,2]=3 17 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.5 CCCC(C)C(C)O S433373 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,0,0,0,0|1,0,0]=2 25 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [1,0,0,0,0,0|1,0,1]=3 26 B7R0.10 CCN(C)C(C)CO CBR01495 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [1,0,0,0,0,0|2,0,0]=3 28 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.16 CC(O)C(N)C(=O)N S781339 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [1,0,0,0,0,0|1,0,0]=2 33 B9R0.27 C=C(C(=O)OC)C(C)CO T262226 [0,1,0,0,0,0|2,0,1]=4 34 B9R0.27 CCC(=O)C(C)C(=O)OC S84574 [0,1,0,0,0,0|2,0,1]=4 35 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,1,0,0,0,0|0,0,0]=1 36 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,1,0,0,0,0|1,0,0]=2 37 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,1,0,0,0,0|0,0,0]=1 38 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,1,0,0,0,0|2,0,1]=4 39 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,0,0,1,0,0|2,0,0]=3 40 B9R1.3 CC1CCCC(C1N)C PH016106 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,0,0,1,0,0|1,0,0]=2 42 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,0,0,0,0,1|2,0,1]=4 43 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,0,0,0,0,1|2,0,0]=3 44 B6R0.1 C(=O)CC(C)OC T278319 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.1 C/C=C/[C@H](C)CC R289493 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.1 C/C=C\C(C)CC R289485 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.1 CCC(C)CCN CBR00385 [2,0,0,0,0,0|1,0,1]=4 48 B6R0.1 CCC(C)NC=O S620394 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.1 CCCC(N)CC CBR01120 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.1 CNC(C)CCO CBR02003 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.2 C=C(C)CC(C)C R289256 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.2 CC(=O)NC(C)C S378992 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|0,0,1]=3 54 B6R0.2 CC(Cl)CC(=O)O S419621 [2,0,0,0,0,0|1,0,0]=3 55 B6R0.2 CN(C)CC(=O)Cl CDS013657 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 CCCCC(=N)N PH017352 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.4 CCCCC(=S)N PH000512 [2,0,0,0,0,0|1,1,0]=4 58 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 CCNCC(=O)N S877379 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.4 CCNCC(=O)N S986194 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,0]=3 63 B6R0.4 CSCCC(=O)Cl CDS000414 [2,0,0,0,0,0|2,0,0]=4 64 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 NC(=O)CCCCl OTV000845 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.3 C=CC(C)C(C)C R289299 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.3 C=CC(O)C(C)C S442062 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,0,0,0,0|2,0,0]=4 72 B6R0.3 CC(N)C(C)CO PH007413 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.3 CC(O)C(C)CO S309524 [2,0,0,0,0,0|2,0,0]=4 74 B6R0.3 CCC(C)C(=O)N S799637 [2,0,0,0,0,0|0,0,1]=3 75 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.3 CCC(N)C(=O)N S784044 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.3 CNC(C)C(=O)N CBR00065 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,0,0,0,0|2,0,0]=4 81 B6R0.3 NCC(N)C(=O)O R278769 [2,0,0,0,0,0|1,0,0]=3 82 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|1,0,0]=3 83 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [1,1,0,0,0,0|0,0,2]=4 84 B8R0.16 CCN(CC)CC(=O)O PH011958 [1,1,0,0,0,0|1,0,0]=3 85 B8R0.19 CCC(C)CC(O)CC S430854 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [1,1,0,0,0,0|2,0,0]=4 87 B8R0.19 CCC(C)NC(=O)NC S724750 [1,1,0,0,0,0|2,0,0]=4 88 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,1,0,0,0,0|0,0,1]=3 90 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [1,1,0,0,0,0|1,0,0]=3 91 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [1,1,0,0,0,0|1,0,0]=3 92 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.34 C=C(C)CC(C)(O)CC S433195 [1,1,0,0,0,0|2,0,0]=4 94 B8R0.34 CCC(C)(C)OC(=O)C S851981 [1,1,0,0,0,0|2,0,0]=4 95 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [1,1,0,0,0,0|0,0,0]=2 96 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.3 CCCC(O)C(=O)CC PH008572 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|0,0,0]=2 99 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.8 CCCCC(N)C(=O)N CDS003890 [1,1,0,0,0,0|1,0,0]=3 102 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,1,0,0,0,0|1,0,0]=3 103 B8R0.8 NCCCC(N)C(=O)O S594881 [1,1,0,0,0,0|0,0,0]=2 104 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,1,0,0,0,0|0,0,0]=2 105 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [1,1,0,0,0,0|2,0,0]=4 106 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [1,1,0,0,0,0|2,0,0]=4 107 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [1,1,0,0,0,0|2,0,0]=4 108 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [1,1,0,0,0,0|2,0,0]=4 109 B8R0.13 CCC(C)C(C)(C)CO PH007256 [1,1,0,0,0,0|1,0,1]=4 110 B8R0.18 CCC(C(=O)C)C(C)C S373559 [1,1,0,0,0,0|2,0,0]=4 111 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [1,1,0,0,0,0|1,0,1]=4 112 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [1,1,0,0,0,0|0,0,0]=2 113 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [1,1,0,0,0,0|2,0,0]=4 114 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,1,0,0,0,1|1,0,1]=4 115 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,1,0,0,0,1|1,0,1]=4 116 B10R0.35 CCOC(=O)[C@H](N)[C@@H](C)CC CDS021429 [0,2,0,0,0,0|0,0,0]=2 117 B10R0.30 CC[C@H](C)[C@H](NC=O)C(=O)O PH010493 [0,2,0,0,0,0|0,0,0]=2 118 B10R0.94 CCC(CC)C(OC)C(=O)O PH015003 [0,2,0,0,0,0|1,0,0]=3 119 B8R1.1 CCC1CNC(=O)C1 CBR00057 [1,0,0,1,0,0|1,0,0]=3 120 B8R1.1 CCC1COC(=O)N1 CBR02121 [1,0,0,1,0,0|1,0,0]=3 121 B8R1.1 O=C1CC(CN1)CO CDS002555 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.1 O=C1OCC(O1)CCl S416657 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.4 CC1CCOS(=O)O1 S359173 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.4 NC1CCNC(=O)C1 CDS024233 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [1,0,0,1,0,0|0,0,0]=2 126 B8R1.34 O=C(O)C=C1CCC1 T165123 [1,0,0,1,0,0|0,0,2]=4 127 B8R1.34 O=C(O)CC1CNC1 PHB00031 [1,0,0,1,0,0|1,0,0]=3 128 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,0,1,0,0|1,0,0]=3 129 B8R1.5 NC1CCCNC1=O CDS020148 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,0,0,1,0,0|1,0,1]=4 131 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,0,0,1,0,0|1,0,1]=4 132 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,0,0,1,0,0|1,0,0]=3 133 B8R1.7 NC(=O)C1CCCC1 EME00440 [1,0,0,1,0,0|2,0,0]=4 134 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,1,0,0|1,0,0]=3 135 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,1,0,0|2,0,0]=4 136 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,1,0,0|1,0,0]=3 137 B8R1.7 S=C([S-])C1CCCN1 R128589 [1,0,0,1,0,0|0,2,0]=4 138 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,0,0,1,0,0|2,0,0]=4 139 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,1,0,0|2,0,0]=4 140 B8R1.78 CC1(COC1)C(=O)O SYX00377 [1,0,0,1,0,0|2,0,0]=4 141 B8R1.50 CC1CCC(C1O)O S352810 [1,0,0,1,0,0|1,0,1]=4 142 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [1,0,0,1,0,0|1,0,1]=4 143 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|1,0,0]=3 144 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,0,0,1,0,1|2,0,0]=4 145 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,0,0,1,0,1|2,0,0]=4 146 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [0,0,0,1,0,1|2,0,0]=4 147 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,1|2,0,0]=4 148 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,1|2,0,0]=4 149 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,0,0,1,0,1|1,0,0]=3 150 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,0,0,1,0,1|2,0,0]=4 151 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,1|2,0,0]=4 152 B10R1.118 CC1NC(=O)C(=O)OC1C S756261 [0,0,0,1,0,1|1,0,1]=4 153 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [0,1,0,1,0,0|0,0,0]=2 154 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [0,1,0,1,0,0|0,0,0]=2 155 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,1,0,1,0,0|1,0,1]=4 156 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,1,0,1,0,0|1,0,1]=4 157 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,1,0,1,0,0|1,0,0]=3 158 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,1,0,1,0,0|2,0,0]=4 159 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,1,0,1,0,0|2,0,0]=4 160 B10R1.149 COC(=O)[C@@H]1CCC[C@@H]1N BBO000403 [0,1,0,1,0,0|2,0,0]=4 161 B10R1.182 COC(=O)C(N)C1COC1 SYX00444 [0,1,0,1,0,0|1,0,0]=3 162 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,1,0,1,0,0|2,0,0]=4 163 B10R2.65 CC12CC1CCCC2=O T180947 [0,0,0,2,0,0|2,0,0]=4 164 B10R2.179 CC12CCCC(=O)C1C2 T179531 [0,0,0,2,0,0|2,0,0]=4 165 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [0,0,0,2,0,0|2,0,0]=4 166 B8R0.9 CC(=O)SCC(C)CCl S344397 [1,0,0,0,0,1|2,0,0]=4 167 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,0,0,0,0,1|1,0,1]=4 168 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,0,0,0,0,2|0,0,0]=2