0 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,0,0|1,0,0]=1 5 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,0,0,0,0|1,0,0]=1 6 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,0,0,0,0,0|2,0,2]=4 11 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,0,0,0,0,0|2,0,2]=4 12 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.2 C=C(CO)CC(C)C T296279 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.2 C=CC(O)CC(C)C PH008414 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,0,0,0,0,0|0,0,1]=2 16 B7R0.2 CCC(O)CC(C)C S447455 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,0,0,0,0,0|0,0,2]=3 18 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.5 CCCC(C)C(C)O S433373 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,0,0,0,0,0|3,0,0]=4 21 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|2,0,0]=3 25 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,0,0,0,0,0|0,0,2]=3 27 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,0,0,0,0,0|2,0,0]=3 28 B7R0.6 CC(C)CCC(=N)N PH014985 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,0,0,0,0,0|2,0,1]=4 32 B7R0.6 CC(C)COC(=O)N S362840 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,0,0|1,0,0]=2 34 B7R0.6 CN(C)CCC(=N)S PH015242 [1,0,0,0,0,0|2,1,0]=4 35 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,0|1,0,0]=2 36 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,0|1,0,0]=2 37 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,0|1,0,0]=2 38 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,0|2,0,1]=4 39 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,1,0,0,0,0|1,0,0]=2 40 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,1,0,0,0,0|1,0,2]=4 41 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,1,0,0,0,0|2,0,1]=4 43 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,0,0,0,0|0,0,0]=1 44 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,0|2,0,1]=4 45 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,1,0,0,0,0|0,0,0]=1 46 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,0,0,0,0|2,0,1]=4 47 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,1,0,0,0,0|2,0,0]=3 48 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,1,0,0,0,0|2,0,1]=4 49 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,1,0,0,0,0|1,0,0]=2 50 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,0,0,1,0,0|2,0,1]=4 52 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,0|2,0,0]=3 53 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,0|1,0,0]=2 54 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,0,0|2,0,0]=3 55 B9R1.36 CC1(CC(C(C1)O)O)C T239062 [0,0,0,1,0,0|2,0,1]=4 56 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,0,0,1,0,0|2,0,0]=3 57 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,0,0,1,0,0|2,0,0]=3 58 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,0,0,1,0,0|2,0,1]=4 59 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,0,0,1,0,0|1,0,0]=2 60 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,0,1,0,0|0,0,0]=1 61 B9R1.164 O=C(O)C1CC(C1)(F)F MNO000127 [0,0,0,1,0,0|3,0,0]=4 62 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,0,0,0,1,0|2,0,0]=3 63 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,0,0,0,1,0|2,0,0]=3 64 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,0,0,0,1,0|2,0,0]=3 65 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,0,0,0,1,0|2,0,1]=4 66 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,0,0,0,1,0|3,0,0]=4 67 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,0,0,0,1,0|1,0,0]=2 68 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,0,0,0,0,1|2,0,1]=4 69 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,0,0,0,0,1|2,0,1]=4 70 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,1|1,0,1]=3 71 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,0,1|1,0,0]=2 72 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,0,1|1,0,0]=2 73 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,0,0,0,0,1|2,0,1]=4 74 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,0,0,0,0,1|2,0,1]=4 75 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,0,0,0,0,1|2,0,1]=4 76 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,0,1|0,0,0]=1 77 B6R0.1 CCCC(N)CC CBR01120 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.2 C=C(C)CC(C)C R289256 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.4 C=CCCC(C)C R289442 [2,0,0,0,0,0|1,0,0]=3 81 B6R0.4 C=CCNC(C)C CBR02371 [2,0,0,0,0,0|2,0,0]=4 82 B6R0.4 CCCCC(=N)N PH017352 [2,0,0,0,0,0|2,0,0]=4 83 B6R0.4 CCCCC(=S)N PH000512 [2,0,0,0,0,0|1,1,0]=4 84 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|2,0,0]=4 85 B6R0.4 CCNCC(=O)N S877379 [2,0,0,0,0,0|2,0,0]=4 86 B6R0.4 CCNCC(=O)N S986194 [2,0,0,0,0,0|2,0,0]=4 87 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|2,0,0]=4 88 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,0]=3 89 B6R0.4 CSCCC(=O)Cl CDS000414 [2,0,0,0,0,0|2,0,0]=4 90 B6R0.4 CSCCC(C)C S351520 [2,0,0,0,0,0|2,0,0]=4 91 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|1,0,1]=4 92 B6R0.4 NC(=O)CCCCl OTV000845 [2,0,0,0,0,0|2,0,0]=4 93 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,0]=3 94 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [2,0,0,0,0,0|2,0,0]=4 95 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,0,0,0,0|2,0,0]=4 96 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,0,0,0,0|2,0,0]=4 97 B6R0.3 CCC(C)C(=O)N S799637 [2,0,0,0,0,0|2,0,0]=4 98 B6R0.3 CCC(N)C(=O)N S784044 [2,0,0,0,0,0|1,0,0]=3 99 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|1,0,0]=3 100 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [2,0,0,0,0,0|1,0,1]=4 101 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,0,0,0,0|2,0,0]=4 102 B6R0.3 NCC(N)C(=O)O R278769 [2,0,0,0,0,0|1,0,0]=3 103 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [1,1,0,0,0,0|1,0,1]=4 104 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.24 C=CC(C)CC(C)(C)C S431591 [1,1,0,0,0,0|2,0,0]=4 106 B8R0.34 C=CC(C)(O)CC(C)C PH007072 [1,1,0,0,0,0|2,0,0]=4 107 B8R0.34 CC(C)CC(C)(C)CO S444049 [1,1,0,0,0,0|1,0,1]=4 108 B8R0.3 CCCC(O)C(=O)CC PH008572 [1,1,0,0,0,0|2,0,0]=4 109 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|0,0,0]=2 110 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [1,1,0,0,0,0|1,0,1]=4 111 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [1,1,0,0,0,0|2,0,0]=4 112 B8R0.8 CCCCC(N)C(=O)N CDS003890 [1,1,0,0,0,0|1,0,0]=3 113 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,1,0,0,0,0|1,0,0]=3 114 B8R0.8 NCCCC(N)C(=O)O S594881 [1,1,0,0,0,0|0,0,0]=2 115 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,1,0,0,0,0|0,0,0]=2 116 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [1,1,0,0,0,0|2,0,0]=4 117 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [1,1,0,0,0,0|2,0,0]=4 118 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [1,1,0,0,0,0|2,0,0]=4 119 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [1,1,0,0,0,0|2,0,0]=4 120 B8R0.9 CC(=NO)CCC(=O)O S354201 [1,1,0,0,0,0|1,0,1]=4 121 B8R0.9 CC(=O)SCC(C)CCl S344397 [1,1,0,0,0,0|2,0,0]=4 122 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [1,1,0,0,0,0|2,0,0]=4 123 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,1,0,0,0,0|1,0,1]=4 124 B8R0.9 CCC(O)CCC(C)C CDS000278 [1,1,0,0,0,0|1,0,1]=4 125 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [1,1,0,0,0,0|2,0,0]=4 126 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [1,1,0,0,0,0|0,0,0]=2 127 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [1,1,0,0,0,0|1,0,0]=3 128 B8R0.29 CC(C)(N)CCC(=O)O T160458 [1,1,0,0,0,0|0,0,0]=2 129 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [1,1,0,0,0,0|0,0,2]=4 130 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [1,1,0,0,0,0|1,0,1]=4 131 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [1,1,0,0,0,0|1,0,0]=3 132 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [1,1,0,0,0,0|2,0,0]=4 133 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,1,0,0,1,0|2,0,0]=4 134 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,1,0,0,1,0|1,0,1]=4 135 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,1,0,0,1,0|0,0,0]=2 136 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,1,0,0,1,0|2,0,0]=4 137 B10R0.84 CCC(CCC(C)C)C(=O)N PH008853 [0,1,0,0,0,1|2,0,0]=4 138 B10R0.31 CC(CC(=O)O)CC(C)(C)C S415006 [0,1,0,0,0,1|1,0,0]=3 139 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,1,0,0,0,1|0,0,0]=2 140 B10R0.32 CCOC(=O)C(N)CC(C)C S846015 [0,2,0,0,0,0|0,0,0]=2 141 B10R0.32 CCOC(=O)C(O)CC(C)C CDS000270 [0,2,0,0,0,0|1,0,0]=3 142 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC S598895 [0,2,0,0,0,0|0,0,0]=2 143 B10R0.37 COC(=O)C(O)CC(C)(C)C CDS021305 [0,2,0,0,0,0|1,0,0]=3 144 B10R0.46 COC(=O)CC(N)C(=O)OC S787213 [0,2,0,0,0,0|1,0,1]=4 145 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,2,0,0,0,0|1,0,1]=4 146 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,2,0,0,0,0|1,0,1]=4 147 B8R1.4 CC1CCCC(C1)N CDS007614 [1,0,0,1,0,0|1,0,1]=4 148 B8R1.18 CC1CC(C(=O)O1)C S327565 [1,0,0,1,0,0|2,0,0]=4 149 B8R1.42 CC(C)CC1(CC1)N CBR00866 [1,0,0,1,0,0|1,0,1]=4 150 B8R1.5 NC1CCCNC1=O CDS020148 [1,0,0,1,0,0|1,0,0]=3 151 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,0,0,1,0,0|1,0,1]=4 152 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,0,0,1,0,0|1,0,1]=4 153 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,0,0,1,0,0|1,0,0]=3 154 B8R1.7 NC(=O)C1CCCC1 EME00440 [1,0,0,1,0,0|2,0,0]=4 155 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,1,0,0|1,0,0]=3 156 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,1,0,0|1,0,0]=3 158 B8R1.7 S=C([S-])C1CCCN1 R128589 [1,0,0,1,0,0|0,2,0]=4 159 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [1,0,0,1,0,0|2,0,0]=4 160 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,1,0,0|2,0,0]=4 161 B8R1.78 CC1(COC1)C(=O)O SYX00377 [1,0,0,1,0,0|2,0,0]=4 162 B8R1.3 NC1CCC(=O)CC1 CDS009700 [1,0,0,1,0,0|2,0,0]=4 163 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [1,0,0,1,0,0|2,0,0]=4 164 B8R1.3 O=C1CCC(CC1)O T292184 [1,0,0,1,0,0|2,0,0]=4 165 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [1,0,0,1,0,0|2,0,0]=4 166 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [1,0,0,1,0,0|0,0,2]=4 167 B8R1.69 CC1(CCS1(=O)=O)C T176273 [1,0,0,1,0,0|1,0,1]=4 168 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|0,0,0]=2 169 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,0,0,1,0,1|2,0,0]=4 170 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,0,0,1,0,1|2,0,0]=4 171 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,0,0,1,0,1|2,0,0]=4 172 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,0,0,1,0,1|2,0,0]=4 173 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,0,0,1,0,1|0,0,0]=2 174 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,0,0,1,0,1|0,0,0]=2 175 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [0,0,0,1,0,1|2,0,0]=4 176 B10R1.329 CC1=CC(=O)OC(C1)(C)C S346292 [0,0,0,1,0,1|1,0,1]=4 177 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)F OMC00007 [0,1,0,1,0,0|1,0,0]=3 178 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,1,0,1,0,0|2,0,0]=4 179 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,1,0,1,0,0|2,0,0]=4 180 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,1,0,1,0,0|1,0,0]=3 181 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,1,0,1,0,0|2,0,0]=4 182 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,1,0,1,0,0|2,0,0]=4 183 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,1,0,1,0,0|1,0,0]=3 184 B10R1.118 CC1CC(C(=O)OC1=O)C S494208 [0,1,0,1,0,0|1,0,1]=4 185 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,2,0,0|2,0,0]=4 186 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,1|1,0,0]=3 187 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,0,0,0,0,1|2,0,0]=4 188 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,1|1,0,0]=3 189 B8R0.28 CC(=O)OCCN(C)C PH011981 [1,0,0,0,0,1|2,0,0]=4 190 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,1|0,0,0]=2 191 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,0,0,0,0,1|0,0,0]=2 192 B8R0.28 CC(C)COCC(C)O CDS018532 [1,0,0,0,0,1|1,0,1]=4 193 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,0,0,0,0,1|1,0,0]=3