0 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.2 C=CC(C)OC(=O)C S413755 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.2 CC(CCl)CN(C)C R276561 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.2 CC(CN)CN(C)C CBR00154 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.2 CCC(O)CC(C)O PH001987 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,0,0,0,0,0|3,0,0]=3 11 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.1 C(=O)CC(C)OC T278319 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.1 C/C=C\C(C)CC R289485 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 C=C(CO)CCO T293814 [1,0,0,0,0,0|0,0,3]=4 19 B6R0.1 CC(CO)CCN CDS000171 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.1 CCC(C)CCN CBR00385 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 CCC(C)NC=O S620394 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.1 CNC(C)CCO CBR02003 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.2 C=C(C)CC(C)C R289256 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.2 CC(=CC(C)C)C R289302 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.2 CC(=N)CC(=O)C S366234 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.2 CC(=O)NC(C)C S378992 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.2 CC(=S)CC(=O)N S704164 [1,0,0,0,0,0|1,1,1]=4 29 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,0,0,0,0,0|0,0,1]=2 30 B6R0.2 CC(C)OC(=S)N PH008713 [1,0,0,0,0,0|2,1,0]=4 31 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.2 NC(=O)CC(=O)O S937436 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|2,0,0]=3 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|2,1,0]=4 37 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|2,1,0]=4 39 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|3,0,0]=4 40 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|3,0,0]=4 41 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|3,0,0]=4 42 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|3,0,0]=4 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|0,1,0]=2 49 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,1,0,0,0,0|1,0,2]=4 50 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,0,0,0,0|1,0,1]=3 51 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,1,0,0,0,0|2,0,0]=3 56 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,1,0,0,0,0|1,0,2]=4 58 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,1,0,0,0,0|3,0,0]=4 59 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,1,0,0,0,0|2,0,0]=3 60 B8R0.19 C/C(=N/O)/C/C(=N/O)/C PH011631 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.19 CCC(C)CC(O)CC S430854 [0,1,0,0,0,0|2,0,1]=4 62 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,0,0,0,0|3,0,0]=4 63 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,0,0,0,0|3,0,0]=4 64 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [0,1,0,0,0,0|1,0,1]=3 66 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,0|0,0,2]=3 67 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|2,0,1]=4 68 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|2,0,0]=3 69 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|2,0,0]=3 70 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|2,0,0]=3 71 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|2,0,1]=4 72 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.24 CC(CO)CC(F)(F)F CDS020740 [0,1,0,0,0,0|2,0,1]=4 74 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,1,0,0,0,0|3,0,0]=4 75 B8R0.34 CC(C)CC(C)(C)CO S444049 [0,1,0,0,0,0|2,0,1]=4 76 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,1,0,0,0,0|3,0,0]=4 77 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,1,0,0,0,0|1,0,0]=2 78 B8R0.34 CN(C)CC(C)(C)CO PH000106 [0,1,0,0,0,0|3,0,0]=4 79 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,1,0,0,0,0|3,0,0]=4 80 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,0,1,0,0|2,0,0]=3 81 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,0,0,1,0,0|2,0,0]=3 82 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,0,0,1,0,0|3,0,0]=4 83 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,0,0,1,0,0|1,0,0]=2 84 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,0,1,0,0|3,0,0]=4 85 B8R1.1 O=C1OCC(O1)CCl S416657 [0,0,0,1,0,0|2,0,0]=3 86 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,1,0,0|3,0,0]=4 87 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,1,0,0|3,0,0]=4 88 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,0,0,1,0,0|1,0,0]=2 89 B8R1.34 NC(=O)OC1CSC1 T163708 [0,0,0,1,0,0|2,1,0]=4 90 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,0,0,1,0,0|1,0,2]=4 91 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,0,0,1,0,0|1,0,0]=2 92 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,0,1,0,0|1,0,0]=2 93 B8R1.53 OCC1CC(C1)(F)F SYX00114 [0,0,0,1,0,0|2,0,1]=4 94 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,0,0,0,1,0|1,0,2]=4 95 B6R0.3 CC(CN)C(=O)O CDS014136 [0,0,0,0,1,0|1,0,0]=2 96 B6R0.3 CC(CS)C(=O)O CDS000283 [0,0,0,0,1,0|0,1,0]=2 97 B6R0.3 CC(N)C(C)CO PH007413 [0,0,0,0,1,0|2,0,1]=4 98 B6R0.3 CC(O)C(C)CO S309524 [0,0,0,0,1,0|1,0,1]=3 99 B6R0.3 CCC(C)C(=O)N S799637 [0,0,0,0,1,0|2,0,0]=3 100 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,0,0,0,1,0|2,0,1]=4 101 B6R0.3 CCC(N)C(=O)N S784044 [0,0,0,0,1,0|3,0,0]=4 102 B6R0.3 CCC(O)C(=O)O CDS000492 [0,0,0,0,1,0|2,0,0]=3 103 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,0,0,0,1,0|2,0,1]=4 104 B6R0.3 CNC(C)C(=O)N CBR00065 [0,0,0,0,1,0|3,0,0]=4 105 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,0,0,0,1,0|2,0,0]=3 106 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,0,0,0,1,0|3,0,0]=4 107 B6R0.3 NCC(N)C(=O)O R278769 [0,0,0,0,1,0|2,0,0]=3 108 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,0,0,0,0,1|1,0,1]=3 109 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,0,0,0,0,1|3,0,0]=4 110 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,0,0,0,0,1|2,0,0]=3 111 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,0,0,0,0,1|2,0,1]=4 112 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,0,0,0,0,1|2,0,1]=4 113 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,0,0,0,0,1|2,0,1]=4 114 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|0,0,0]=2 115 B5R0.1 C(=O)NC(C)C S378380 [2,0,0,0,0,0|1,0,0]=3 116 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.1 CC(C)C=NO S388378 [2,0,0,0,0,0|1,0,1]=4 118 B5R0.1 CC(C)CCCl S564524 [2,0,0,0,0,0|1,0,1]=4 119 B5R0.1 CC(O)CNN CBR01627 [2,0,0,0,0,0|2,0,0]=4 120 B5R0.1 CN(C)CCO S573124 [2,0,0,0,0,0|1,0,1]=4 121 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.1 CNCC(C)C CDS000422 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 124 B5R0.1 N=C(N)CCO PH014361 [2,0,0,0,0,0|2,0,0]=4 125 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 126 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 127 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|1,0,1]=4 128 B5R0.2 C=CSCCO PH007226 [2,0,0,0,0,0|2,0,0]=4 129 B5R0.3 C(=O)C(S)CO S612626 [2,0,0,0,0,0|1,0,0]=3 130 B5R0.3 C/C(=C\Br)/CO S881295 [2,0,0,0,0,0|1,0,1]=4 131 B5R0.3 CC(CN)CO CDS010871 [2,0,0,0,0,0|1,0,0]=3 132 B7R0.3 C=CCSC(C)CC S366307 [1,1,0,0,0,0|2,0,0]=4 133 B7R0.3 CC(CN)OCCO PH007420 [1,1,0,0,0,0|1,0,1]=4 134 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,1,0,0,0,0|1,0,1]=4 135 B7R0.3 CCCN[C@H](C)CO PH014618 [1,1,0,0,0,0|1,0,1]=4 136 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,1,0,0,0,0|1,0,1]=4 137 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|1,0,1]=4 138 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|1,0,1]=4 139 B7R0.7 CCOC(C)CCO S322008 [1,1,0,0,0,0|1,0,1]=4 140 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [1,1,0,0,0,0|2,0,0]=4 141 B7R0.11 C=CCC(C)(C)CO T273422 [1,1,0,0,0,0|1,0,0]=3 142 B7R0.11 C=CCC(C)(O)CC S411957 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.11 CNCC(C)(C)CO CBR00150 [1,1,0,0,0,0|2,0,0]=4 144 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [1,1,0,0,0,0|1,0,0]=3 145 B7R0.9 CC(C)CC(C)(C)O S679178 [1,1,0,0,0,0|1,0,1]=4 146 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [1,1,0,0,0,0|2,0,0]=4 148 B7R0.9 CC(O)CC(C)(C)S CDS012171 [1,1,0,0,0,0|1,0,1]=4 149 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [1,1,0,0,0,0|2,0,0]=4 151 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [1,1,0,0,0,0|1,0,0]=3 152 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [1,1,0,0,0,0|0,0,0]=2 153 B7R0.16 CC(O)C(N)C(=O)N S781339 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [1,1,0,0,0,0|2,0,0]=4 157 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,1,0,0,0,0|1,0,1]=4 159 B7R0.4 C=CCOCC(=O)O CDS023318 [1,1,0,0,0,0|1,0,1]=4 160 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|1,1,0]=4 162 B7R0.4 CC(O)CNCCO S361372 [1,1,0,0,0,0|1,0,1]=4 163 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|2,0,0]=4 164 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,0]=3 166 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,0]=2 167 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|1,0,1]=4 168 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,1,0]=3 169 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|1,0,0]=3 170 B7R0.4 N#CCSCC(=O)O EME00129 [1,1,0,0,0,0|1,0,1]=4 171 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,0]=3 172 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|1,0,0]=3 173 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,0]=3 175 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,1,0,0,0,0|2,0,0]=4 177 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.6 O=C(O)CCC(=O)O S427594 [1,1,0,0,0,0|0,0,1]=3 181 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,1,0,0,1,0|2,0,0]=4 182 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,1,0,0,1,0|1,0,0]=3 183 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [0,1,0,0,1,0|1,0,1]=4 184 B7R0.13 CC(O)C(C)(C)CO S368474 [0,1,0,0,1,0|1,0,1]=4 185 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,1,0,0,1,0|2,0,0]=4 186 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,1,0,0,1,0|2,0,0]=4 187 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,1,0,0,1,0|2,0,0]=4 188 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,1,0,0,1,0|1,0,0]=3 189 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,1,0,0,1,0|1,0,1]=4 190 B7R0.15 CCC(CC)C(=O)C PH016168 [0,1,0,0,1,0|2,0,0]=4 191 B7R0.15 CCC(CC)C(=O)N S378488 [0,1,0,0,1,0|2,0,0]=4 192 B7R0.15 CCC(NN)C(=O)O PH009006 [0,1,0,0,1,0|2,0,0]=4 193 B7R0.15 CCC(NO)C(=O)O S283789 [0,1,0,0,1,0|1,0,0]=3 194 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,1,0,0,0,1|1,0,1]=4 195 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,1,0,0,0,1|2,0,0]=4 196 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,1,0,0,0,1|1,0,0]=3 197 B9R0.27 C=C(C(=O)OC)C(C)CO T262226 [0,2,0,0,0,0|0,0,1]=3 198 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,2,0,0,0,0|1,0,0]=3 199 B9R0.28 CCC(C)C(C)(C)C(=O)O PH007547 [0,2,0,0,0,0|1,0,0]=3 200 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,2,0,0,0,0|1,0,0]=3 201 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,2,0,0,0,0|1,0,1]=4 202 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,2,0,0,0,0|1,0,1]=4 203 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,2,0,0,0,0|1,0,1]=4 204 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,2,0,0,0,0|2,0,0]=4 205 B9R0.34 C=CC[C@@H](C)CC(=O)OC PH008011 [0,2,0,0,0,0|1,0,0]=3 206 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,2,0,0,0,0|0,0,2]=4 207 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,2,0,0,0,0|0,0,2]=4 208 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,2,0,0,0,0|2,0,0]=4 209 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,2,0,0,0,0|1,0,1]=4 210 B9R0.26 CC/C(=N\O)/CC(C)CC S388327 [0,2,0,0,0,0|2,0,0]=4 211 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,2,0,0,0,0|0,0,1]=3 212 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,2,0,0,0,0|0,0,1]=3 213 B9R0.10 CC(=O)CC(C)C(F)(F)F S799688 [0,2,0,0,0,0|2,0,0]=4 214 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,2,0,0,0,0|2,0,0]=4 215 B9R0.10 O=C(O)CC(O)C(Cl)(Cl)Cl S739413 [0,2,0,0,0,0|2,0,0]=4 216 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,2,0,0,0,0|0,0,2]=4 217 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,2,0,0,0,0|1,0,1]=4 218 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,2,0,0,0,0|1,0,1]=4 219 B7R1.1 ClCC1CCOC1 CDS022549 [1,0,0,1,0,0|1,0,1]=4 220 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|0,0,0]=2 221 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|1,0,0]=3 222 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,1,0,0|2,0,0]=4 223 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|1,0,0]=3 224 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,0]=3 225 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,0]=3 226 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|1,0,1]=4 227 B7R1.4 OC1C=CCC1O PH007055 [1,0,0,1,0,0|2,0,0]=4 228 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,1,0,0|2,0,0]=4 229 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,1,0,0|2,0,0]=4 230 B7R1.25 CC1(CSC1)CO SYX00240 [1,0,0,1,0,0|2,0,0]=4 231 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|1,0,0]=3 232 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|1,0,0]=3 233 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,0]=2 234 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|2,0,0]=4 235 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|1,0,0]=3 236 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,0,0,1,0,1|1,0,0]=3 237 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,0,0,1,0,1|1,0,1]=4 238 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,0,0,1,0,1|1,0,1]=4 239 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,1|1,0,1]=4 240 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,1|2,0,0]=4 241 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,1|2,0,0]=4 242 B9R1.125 CC1(COC(=O)N1)CO S756229 [0,0,0,1,0,1|1,0,0]=3 243 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,0,0,1,0,1|0,0,0]=2 244 B9R1.133 O=S1(=O)CCC(C1)CO CBR01811 [0,0,0,1,0,1|1,0,1]=4 245 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|2,0,0]=4 246 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [0,1,0,1,0,0|2,0,0]=4 247 B9R1.13 CC(=O)CC1CCCC1 L162353 [0,1,0,1,0,0|2,0,0]=4 248 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [0,1,0,1,0,0|2,0,0]=4 249 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [0,1,0,1,0,0|1,0,0]=3 250 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [0,1,0,1,0,0|2,0,0]=4 251 B9R1.13 O=C(O)CN1CCCC1 L481092 [0,1,0,1,0,0|2,0,0]=4 252 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,1,0,1,0,0|2,0,0]=4 253 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,1,0,1,0,0|2,0,0]=4 254 B9R1.38 CC1CC(=O)NC1(C)C CBR01605 [0,1,0,1,0,0|2,0,0]=4 255 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,1,0,0|2,0,0]=4 256 B9R1.21 OCC1CCC(C1)CO T237035 [0,1,0,1,0,0|1,0,1]=4 257 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,1,0,1,0,0|2,0,0]=4 258 B9R1.79 COC(=O)C=C1COC1 SYX00415 [0,1,0,1,0,0|0,0,2]=4 259 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,1,0,1,0,0|1,0,1]=4 260 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,1,0,1,0,0|0,0,1]=3 261 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,2,0,0|2,0,0]=4 262 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|2,0,0]=4 263 B9R2.138 O=C1CC2(C1)CSC2 PHB00176 [0,0,0,2,0,0|1,1,0]=4 264 B5R0.5 C=C(C)C(C)O T277479 [1,0,0,0,1,0|2,0,0]=4 265 B5R0.5 CC(=O)C(C)F CDS002853 [1,0,0,0,1,0|2,0,0]=4 266 B5R0.5 CC(C)C(=N)N CDS015019 [1,0,0,0,1,0|2,0,0]=4 267 B5R0.5 CC(C)C(=S)N PH006913 [1,0,0,0,1,0|1,1,0]=4 268 B5R0.5 CC(O)C(=O)[O-] S933260 [1,0,0,0,1,0|0,0,1]=3 269 B5R0.5 O=C(O)C(=O)O S647829 [1,0,0,0,1,0|1,0,1]=4