0 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,0,0,0,0,0|3,0,0]=3 5 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,0,0,0,0,0|2,0,1]=3 10 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,0,0,0,0,0|2,0,0]=2 13 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,0,0,0,0,0|0,0,2]=2 14 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,0,0,0,0,0|0,0,2]=2 15 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,0,0,0,0,0|1,0,2]=3 16 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,0,0,0,0,0|2,0,0]=2 17 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,0,0,0,0,0|1,0,1]=3 19 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,0,0,0,0,0|0,0,1]=2 22 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|3,0,0]=4 27 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|3,0,0]=4 28 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,0|3,0,0]=4 31 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.6 NC(=O)NCC(=O)O L100056 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.6 NC(=S)NCC(=O)O S521191 [1,0,0,0,0,0|2,1,0]=4 34 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,0|0,0,0]=1 35 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,1,0,0,0,0|2,0,0]=3 38 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,1,0,0,0,0|2,0,0]=3 39 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,1,0,0,0,0|1,0,0]=2 42 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,1,0,0,0,0|1,0,1]=3 43 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,0|0,0,0]=1 44 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,1,0,0,0,0|1,0,0]=2 45 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,1,0,0,0,0|2,0,1]=4 46 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,1,0,0,0,0|2,0,0]=3 47 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,1,0,0,0,0|3,0,0]=4 48 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,1,0,0,0,0|3,0,0]=4 49 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,1,0,0,0,0|1,0,0]=2 50 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,1,0,0,0,0|3,0,0]=4 51 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,0,0,0,0|0,0,0]=1 52 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,1,0,0,0,0|3,0,0]=4 53 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,1,0,0,0,0|3,0,0]=4 54 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,1,0,0,0,0|1,0,1]=3 55 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,1,0,0,0,0|1,0,1]=3 56 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,1,0,0,0,0|3,0,0]=4 57 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,1,0,0,0,0|3,0,0]=4 58 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,1,0,0,0,0|3,0,0]=4 59 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,1,0,0,0,0|3,0,0]=4 60 B9R0.79 NC(=O)C(O)C(O)C(=O)N S168580 [0,1,0,0,0,0|3,0,0]=4 61 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,1,0,0,0,0|1,0,0]=2 62 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,1,0,0,0,0|1,0,0]=2 63 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,1,0,0,0,0|1,0,0]=2 64 B9R1.35 C=C(Br)C1COC(=O)C1 T254126 [0,0,0,1,0,0|3,0,0]=4 65 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,1,0,0|3,0,0]=4 66 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,0|1,0,1]=3 67 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,0,1,0,0|2,0,1]=4 68 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,0,0|1,0,0]=2 69 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,0|1,0,0]=2 70 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,0,0,0,1,0|2,0,1]=4 71 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,0,0,0,1,0|2,0,1]=4 72 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,0,0,0,1,0|1,0,0]=2 73 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,1|1,0,0]=2 74 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,0,1|3,0,0]=4 75 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,0,1|3,0,0]=4 76 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,0,0,0,0,1|2,0,0]=3 77 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,0,0,0,0,1|1,0,0]=2 78 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,0,0,0,0,1|0,0,1]=2 79 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,0,0,0,0,1|0,0,2]=3 80 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,0,0,0,0,1|1,0,0]=2 81 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,0,0,0,0,1|0,0,1]=2 82 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,0,0,0,0,1|1,0,1]=3 83 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,0,0,0,0,1|2,0,0]=3 84 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,0,1|2,0,1]=4 85 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,0,0,0,0,1|3,0,0]=4 86 B6R0.2 CC(Cl)CC(=O)O S419621 [2,0,0,0,0,0|1,0,1]=4 87 B6R0.2 NC(=O)CC(=O)O S937436 [2,0,0,0,0,0|0,0,1]=3 88 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|2,0,0]=4 89 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|1,0,1]=4 90 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|0,1,1]=4 91 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,0,0,0,0|2,0,0]=4 92 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,0,0,0,0|1,1,0]=4 93 B6R0.3 CCC(N)C(=O)N S784044 [2,0,0,0,0,0|1,0,1]=4 94 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|1,0,1]=4 95 B6R0.3 NCC(N)C(=O)O R278769 [2,0,0,0,0,0|1,0,0]=3 96 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [1,1,0,0,0,0|1,0,0]=3 97 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|1,0,1]=4 98 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.8 NCCCC(N)C(=O)O S594881 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,1,0,0,0,0|1,0,1]=4 101 B8R0.9 BC(=O)NCC(=O)OC R277398 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.9 CC(=NO)CCC(=O)O S354201 [1,1,0,0,0,0|1,0,0]=3 103 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,1,0,0,0,0|1,0,0]=3 104 B8R0.9 COC(=O)CNC(=O)C S785687 [1,1,0,0,0,0|2,0,0]=4 105 B8R0.9 COC(=O)NCC(=O)O CDS020780 [1,1,0,0,0,0|1,0,0]=3 106 B8R0.9 NCC(=O)NCC(=O)O S456829 [1,1,0,0,0,0|2,0,0]=4 107 B8R0.9 O=C(O)CNC(=O)CCl S451770 [1,1,0,0,0,0|2,0,0]=4 108 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [1,1,0,0,0,0|1,0,1]=4 109 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [1,1,0,0,0,0|2,0,0]=4 110 B10R0.13 CC(CC(=O)O)C(C)C(=O)O S408042 [0,1,0,0,0,1|1,0,0]=3 111 B10R0.43 CC(=O)CCC(C)(C)C(=O)O PH007646 [0,1,0,0,0,1|2,0,0]=4 112 B10R0.57 COC(=O)[C@@H](N)CCC(=O)N CDS003704 [0,1,0,0,0,1|1,0,0]=3 113 B10R0.84 CCC(NCC(=O)O)C(=O)O PH007338 [0,1,0,0,0,1|1,0,0]=3 114 B10R0.93 CC(CC(C)C(=O)O)C(=O)O R179523 [0,1,0,0,0,1|1,0,0]=3 115 B10R0.93 C[C@@H](C[C@@H](C)C(=O)O)C(=O)O T257133 [0,1,0,0,0,1|1,0,0]=3 116 B10R0.93 NC(CC(F)C(=O)O)C(=O)O R261505 [0,1,0,0,0,1|0,0,0]=2 117 B10R0.93 NC(CC(N)C(=O)O)C(=O)O S112348 [0,1,0,0,0,1|0,0,0]=2 118 B10R0.165 CC(=O)NC(C)(C)CC(=O)O S949892 [0,1,0,0,0,1|2,0,0]=4 119 B10R0.165 O=C(O)CC(Cl)(Cl)CC(=O)O S906034 [0,1,0,0,0,1|1,0,0]=3 120 B10R0.165 O=C(O)CS(=O)(=O)CC(=O)O PH010373 [0,1,0,0,0,1|2,0,0]=4 121 B10R0.117 CC(C(=O)O)C(C)(C)C(=O)O PH008862 [0,2,0,0,0,0|1,0,0]=3 122 B10R0.32 CCOC(=O)N(C)CC(=O)O PH000513 [0,2,0,0,0,0|2,0,0]=4 123 B10R0.46 COC(=O)CC(Br)C(=O)OC PH007961 [0,2,0,0,0,0|1,0,0]=3 124 B10R0.46 COC(=O)CC(N)C(=O)OC S787213 [0,2,0,0,0,0|0,0,0]=2 125 B10R0.46 COC(=O)CC(O)C(=O)OC S379239 [0,2,0,0,0,0|1,0,0]=3 126 B10R0.46 [NH4]OC(=O)CC(O)C(=O)O[NH4] S520101 [0,2,0,0,0,0|1,0,0]=3 127 B10R0.56 COC(=O)[C@@H](O)[C@H](O)C(=O)O PH008037 [0,2,0,0,0,0|1,0,0]=3 128 B10R0.56 COC(=O)[C@H](O)[C@@H](O)C(=O)O PH008150 [0,2,0,0,0,0|1,0,0]=3 129 B10R0.23 COCC(CC(=O)O)C(=O)O S950092 [0,2,0,0,0,0|1,0,0]=3 130 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,2,0,0,0,0|0,0,0]=2 131 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,2,0,0,0,0|0,0,0]=2 132 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,1,0,0|2,0,0]=4 133 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [1,0,0,1,0,0|1,0,1]=4 134 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [1,0,0,1,0,0|1,0,0]=3 135 B8R1.50 CC1C(=O)COC1=O S839418 [0,0,0,1,1,0|2,0,0]=4 136 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,0,0,1,0,1|2,0,0]=4 137 B10R1.282 C=C1[C@@H]([C@H]1C(=O)O)C(=O)O L167959 [0,0,0,1,0,1|1,0,1]=4 138 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,1,0,1,0,0|2,0,0]=4 139 B10R1.64 O=C(O)CN1CCOC1=O CBR00228 [0,1,0,1,0,0|2,0,0]=4 140 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,1,0,1,0,0|2,0,0]=4 141 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [0,1,0,1,0,0|1,0,0]=3 142 B10R1.413 COC(=O)C1CS(=O)(=O)N1 PH015983 [0,1,0,1,0,0|1,0,1]=4 143 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,1,0,1,0,0|1,0,1]=4 144 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,0,0,0,0,1|2,0,0]=4 145 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,0,0,0,0,1|2,0,0]=4 146 B8R0.28 CC(=O)COCC(=O)C S38912 [1,0,0,0,0,1|2,0,0]=4 147 B8R0.28 N=C(N)SCCC(=O)O S351814 [1,0,0,0,0,1|2,0,0]=4 148 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,0,0,0,0,1|1,0,0]=3 149 B8R0.28 NC(=O)COCC(=O)N PH008890 [1,0,0,0,0,1|2,0,0]=4 150 B8R0.28 NC(=O)COCC(=O)O CBR00075 [1,0,0,0,0,1|1,0,0]=3 151 B8R0.28 NC(=O)CSCC(=O)N S365033 [1,0,0,0,0,1|2,0,0]=4 152 B8R0.28 NC(=O)CSCC(=O)O EME00128 [1,0,0,0,0,1|1,0,0]=3 153 B8R0.28 NC(=S)SCCC(=O)O S347884 [1,0,0,0,0,1|1,1,0]=4 154 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,0,0,0,0,2|1,0,0]=3 155 B10R0.98 CC(SCCC(=O)O)C(=O)O PH010075 [0,0,0,0,0,2|1,0,0]=3 156 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,0,0,0,0,2|0,0,0]=2