0 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,0|2,1,1]=4 6 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,0|0,0,2]=2 7 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,0|0,0,4]=4 8 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.9 BC(=O)NCC(=O)OC R277398 [0,1,0,0,0,0|2,0,1]=4 11 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,0|1,0,0]=2 12 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,0|1,0,0]=2 13 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,1,0,0,0,0|1,0,2]=4 14 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|1,0,2]=4 15 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,1,0,0,0,0|1,0,1]=3 17 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [0,1,0,0,0,0|0,0,0]=1 20 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,1,0,0,0,0|1,0,0]=2 22 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,1,0,0,0,0|1,0,2]=4 25 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [0,1,0,0,0,0|0,0,0]=1 26 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,1,0,0,0,0|1,0,2]=4 27 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [0,1,0,0,0,0|2,0,1]=4 28 B8R1.3 CC1=CNC(=O)C=C1 T162647 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.3 CC1=NNC(=O)C=C1 CDS000691 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.3 N1C=C(C=CC1=O)N ANV00289 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.3 NC1=CC=C(N=C1)O CDS014034 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.3 O=C1C=CC(=CN1)Cl T166464 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.3 OC1=CC=C(N=N1)Cl CVT00040 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.3 OC1=CC=C(N=N1)Cl SYX00271 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,1,0,0|1,0,2]=4 36 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,0,1,0,0|2,0,1]=4 37 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,1,0|3,0,0]=4 38 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,1,0|1,0,1]=3 39 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,1,0|2,0,0]=3 40 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,0,0,0,0,1|3,0,0]=4 41 B8R0.28 N=C(N)S/C=C\C(=O)O PH006862 [0,0,0,0,0,1|2,0,0]=3 42 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,0,1|1,0,2]=4 43 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,0,1|1,0,2]=4 44 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,0,1|1,0,2]=4 45 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|2,0,0]=4 47 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|1,0,0]=3 48 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|1,0,0]=3 49 B5R0.1 O=C([O-])/C=C\Cl T234753 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.2 OC/C=C/CO PH000110 [2,0,0,0,0,0|0,0,2]=4 51 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|1,0,1]=4 52 B7R0.4 N#CS/C=C\C(=O)O PH008397 [1,1,0,0,0,0|1,0,1]=4 53 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,1,0|1,0,1]=4 57 B7R0.16 O=C(O)C(=C(Cl)Cl)Cl S893994 [0,1,0,0,1,0|2,0,0]=4 58 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,1,0|0,0,1]=3 59 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,1,0,0,0,1|0,0,1]=3 60 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [0,2,0,0,0,0|0,0,1]=3 61 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,2,0,0,0,0|0,0,2]=4 62 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,2,0,0,0,0|0,0,2]=4 63 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,2,0,0,0,0|0,0,1]=3 64 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,2,0,0,0,0|0,0,1]=3 65 B9R0.42 C=C(NC(=O)CCl)C(=O)O S582867 [0,2,0,0,0,0|2,0,0]=4 66 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,2,0,0,0,0|1,0,0]=3 67 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [0,2,0,0,0,0|0,0,2]=4 68 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,2,0,0,0,0|0,0,2]=4 69 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,2,0,0,0,0|0,0,2]=4 70 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,2,0,0,0,0|0,0,2]=4 71 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,2,0,0,0,0|0,0,2]=4 72 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,2,0,0,0,0|0,0,2]=4 73 B7R1.2 BrC1=CC=C(O1)Br CDS000239 [1,0,0,1,0,0|2,0,0]=4 74 B7R1.2 O=C1C=CC(=O)O1 S453374 [1,0,0,1,0,0|0,0,0]=2 75 B7R1.3 O=C1C=CC=CN1 T160121 [1,0,0,1,0,0|2,0,0]=4 76 B9R1.35 CC(=O)C1=CN=C(O1)N CBR01750 [0,0,0,1,0,1|2,0,0]=4 77 B9R1.35 CC1=CC(=CS1)C(=O)O SYX00379 [0,0,0,1,0,1|2,0,0]=4 78 B9R1.35 CC1=CC=C(O1)C(=O)[O-] R127981 [0,0,0,1,0,1|1,0,1]=4 79 B9R1.35 CC1=CNC(=N1)C(=O)O CBR02470 [0,0,0,1,0,1|2,0,0]=4 80 B9R1.35 CC1=CSC(=N1)C(=O)O CDS022513 [0,0,0,1,0,1|2,0,0]=4 81 B9R1.35 CC1=NC=C(S1)C(=O)O ANV00256 [0,0,0,1,0,1|1,1,0]=4 82 B9R1.35 NC1=CSC(=C1)C(=O)O CDS010170 [0,0,0,1,0,1|2,0,0]=4 83 B9R1.35 NC1=NC(=CS1)C(=O)O CDS003787 [0,0,0,1,0,1|2,0,0]=4 84 B9R1.35 NC1=NC=C(O1)C(=O)O CDS023546 [0,0,0,1,0,1|1,0,0]=3 85 B9R1.35 NC1=NC=C(S1)C(=O)O CDS004559 [0,0,0,1,0,1|1,1,0]=4 86 B9R1.35 O=C(O)C1=CC=C(O1)Cl CDS012743 [0,0,0,1,0,1|1,0,0]=3 87 B9R1.35 O=C(O)C1=CN=C(S1)Cl CDS005928 [0,0,0,1,0,1|1,1,0]=4 88 B9R1.35 O=C(O)C1=CNC(=N1)O CDS002053 [0,0,0,1,0,1|1,0,0]=3 89 B9R1.35 O=C(O)C1=CSC(=C1)Br CDS013228 [0,0,0,1,0,1|2,0,0]=4 90 B9R1.35 O=C(O)C1=CSC(=N1)Br CDS004762 [0,0,0,1,0,1|2,0,0]=4 91 B9R1.35 O=C(O)C1=CSC(=N1)Br SYX00342 [0,0,0,1,0,1|2,0,0]=4 92 B9R1.35 O=C(O)C1=CSC(=N1)Cl JRD0388 [0,0,0,1,0,1|2,0,0]=4 93 B9R1.35 O=C1NC=C(N1)C(=O)O CBR00002 [0,0,0,1,0,1|1,0,0]=3 94 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,0,1|0,0,2]=4 95 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,1|0,0,2]=4 96 B9R1.1 O=CC1=CC=C(N=C1)O CDS004063 [0,1,0,1,0,0|2,0,0]=4 97 B9R1.1 O=CC1=CNC(=O)C=C1 CDS007603 [0,1,0,1,0,0|2,0,0]=4 98 B9R1.69 N1NC(=O)C(=CC1=O)C S540862 [0,1,0,1,0,0|2,0,0]=4 99 B9R1.69 OC1=NN=C(C(=C1)Cl)O S344079 [0,1,0,1,0,0|2,0,0]=4 100 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,2,0|0,0,0]=2 101 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,0,0,0,0,2|0,0,2]=4