0 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 C=C(C)COC(=O)N S352055 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,0|4,0,0]=4 11 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,0|2,1,0]=3 12 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,0|0,0,0]=0 13 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,0|0,0,4]=4 14 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|0,1,1]=3 21 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,0|1,0,2]=4 24 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,0|2,0,0]=3 32 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,0|2,0,0]=3 33 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,1,0,0,0,0|0,0,2]=3 34 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,0|1,0,2]=4 35 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,1,0,0,0,0|3,0,0]=4 37 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,0,0,0,0|3,0,0]=4 42 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,1,0,0,0,0|3,0,0]=4 43 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,1,0,0,0,0|0,0,2]=3 45 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,1,0,0,0,0|0,0,2]=3 46 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,1,0,0,0,0|0,0,2]=3 47 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,1,0,0,0,0|1,0,1]=3 52 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [0,1,0,0,0,0|2,0,0]=3 54 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,0|3,0,0]=4 55 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|2,0,1]=4 56 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|2,0,1]=4 57 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,1,0,0|1,0,1]=3 59 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,0|1,0,0]=2 60 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,0|2,0,1]=4 62 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,1,0|3,0,0]=4 63 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,1,0|3,0,0]=4 64 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,1,0|2,1,0]=4 65 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,1,0|2,0,1]=4 66 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,1,0|1,0,0]=2 67 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,1,0|2,0,1]=4 68 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,0,0,0,0,1|3,0,0]=4 69 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,0,0,0,0,1|2,0,0]=3 70 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,0,0,0,0,1|2,0,1]=4 71 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,0,1|2,0,0]=3 72 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,0,1|2,0,0]=3 73 B8R0.28 CC(=O)NCNC(=O)C PH003004 [0,0,0,0,0,1|3,0,0]=4 74 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,0,1|2,0,1]=4 75 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,0,0,0,1|2,0,1]=4 76 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,0,0,0,0,1|2,0,0]=3 77 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,0,1|1,0,0]=2 78 B8R0.28 NC(=O)COCC(=O)N PH008890 [0,0,0,0,0,1|2,0,0]=3 79 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,0,1|1,0,0]=2 80 B8R0.28 NC(=O)CSCC(=O)N S365033 [0,0,0,0,0,1|2,0,0]=3 81 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,0,1|1,0,0]=2 82 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,0,0,0,0,1|1,1,0]=3 83 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.1 N=C(N)CCO PH014361 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.1 O=C(O)C[Hg]Cl S881910 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|1,0,0]=3 91 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|0,0,1]=3 96 B7R0.3 COC(=O)CCC#N S369640 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.3 NNC(=O)CCCO CDS001562 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.4 C=CCCOC(=O)C S510343 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.4 C=CCOCC(=O)O CDS023318 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,1]=4 104 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,1]=3 105 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,1,1]=4 106 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.4 N#CCSCC(=O)O EME00129 [1,1,0,0,0,0|1,0,1]=4 108 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,1]=4 109 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,1,0,0,0,0|1,0,0]=3 114 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|1,0,0]=3 116 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|2,0,0]=4 117 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|2,0,0]=4 118 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|1,0,1]=4 119 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,1,0|1,0,1]=4 120 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,1,0|1,0,1]=4 121 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,1,0|1,0,0]=3 122 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,1,0|1,0,1]=4 123 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,1,0|0,0,0]=2 124 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [0,1,0,0,0,1|2,0,0]=4 125 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,1,0,0,0,1|1,0,0]=3 126 B9R0.1 NCC(=O)NCCC(=O)O S601128 [0,1,0,0,0,1|1,0,0]=3 127 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,0,1|1,0,0]=3 128 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,1,0,0,0,1|2,0,0]=4 129 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,1,0,0,0,1|1,0,0]=3 130 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,1,0,0,0,1|0,0,1]=3 131 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,1,0,0,0,1|0,0,2]=4 132 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,0,0,0,1|1,0,0]=3 133 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,0,0,0,1|0,0,1]=3 134 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,1,0,0,0,1|0,0,0]=2 135 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,1,0,0,0,1|1,0,0]=3 136 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,1,0,0,0,1|2,0,0]=4 137 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [0,1,0,0,0,1|1,0,1]=4 138 B9R0.21 COC(=O)CCS(=O)(=O)Cl CDS012396 [0,2,0,0,0,0|1,0,1]=4 139 B9R0.21 COC(=O)CCS(=O)(=O)N PH010251 [0,2,0,0,0,0|1,0,1]=4 140 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,2,0,0,0,0|0,0,1]=3 141 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,2,0,0,0,0|0,0,0]=2 142 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,2,0,0,0,0|0,0,0]=2 143 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,2,0,0,0,0|1,0,0]=3 144 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,2,0,0,0,0|2,0,0]=4 145 B9R0.24 C/C(=N\O)/CC/C(=N/O)/C PH007094 [0,2,0,0,0,0|2,0,0]=4 146 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,2,0,0,0,0|2,0,0]=4 147 B9R0.24 COC(=O)CNC(=O)CN R701602 [0,2,0,0,0,0|2,0,0]=4 148 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,2,0,0,0,0|2,0,0]=4 149 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,2,0,0,0,0|2,0,0]=4 150 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,2,0,0,0,0|0,0,1]=3 151 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,2,0,0,0,0|0,0,1]=3 152 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,2,0,0,0,0|2,0,0]=4 153 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,2,0,0,0,0|2,0,0]=4 154 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,2,0,0,0,0|2,0,0]=4 155 B9R0.48 CCOC(=S)SCC(=O)O S390321 [0,2,0,0,0,0|1,1,0]=4 156 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,2,0,0,0,0|2,0,0]=4 157 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,2,0,0,0,0|2,0,0]=4 158 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,2,0,0,0,0|1,0,0]=3 159 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,2,0,0,0,0|1,0,0]=3 160 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [0,2,0,0,0,0|2,0,0]=4 161 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,2,0,0,0,0|0,0,0]=2 162 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,2,0,0,0,0|2,0,0]=4 163 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,2,0,0,0,0|0,0,0]=2 164 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,2,0,0,0,0|2,0,0]=4 165 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,2,0,0,0,0|0,0,0]=2 166 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,2,0,0,0,0|2,0,0]=4 167 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,2,0,0,0,0|2,0,0]=4 168 B9R0.79 NC(=O)C(O)C(O)C(=O)N S168580 [0,2,0,0,0,0|2,0,0]=4 169 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,2,0,0,0,0|0,0,0]=2 170 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,2,0,0,0,0|0,0,0]=2 171 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,2,0,0,0,0|0,0,0]=2 172 B7R1.2 O=C1C=C(CC1)Cl PH014653 [1,0,0,1,0,0|2,0,0]=4 173 B7R1.2 O=C1C=CC(=O)O1 S453374 [1,0,0,1,0,0|0,0,2]=4 174 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|1,0,1]=4 175 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,1]=4 176 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [0,0,0,1,0,1|2,0,0]=4 177 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,1|1,0,1]=4 178 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,0,1|0,0,0]=2 179 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,1|0,0,0]=2 180 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|1,0,1]=4 181 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,2,0|0,0,0]=2 182 B9R0.55 CC(=O)NCCNC(=O)C S389382 [0,0,0,0,0,2|2,0,0]=4 183 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [0,0,0,0,0,2|1,0,0]=3 184 B9R0.55 NC(=O)NCCNC(=O)N S347906 [0,0,0,0,0,2|2,0,0]=4 185 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,0,0,0,0,2|0,0,0]=2 186 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [0,0,0,0,0,2|0,0,2]=4