0 B5R0.5 C=C(C)C(=O)C CDS000556 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 C=C(C)C(C)O T277479 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.5 CC(=O)C(C)F CDS002853 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.5 CC(O)C(=O)[O-] S933260 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.5 O=C(O)C(=O)O S647829 [0,0,0,0,0,0|0,0,0]=0 8 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|0,0,1]=2 9 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 CNC(=O)Cl CDS009330 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|0,1,1]=3 14 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|0,0,2]=3 15 B4R0.1 O=S(O)O[TlH2] S826111 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.3 C(=O)C(=C(Cl)Cl)Cl S893986 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,1,1]=4 23 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|3,0,0]=4 27 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [0,1,0,0,0,0|0,0,0]=1 31 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.7 O=C(O)C(F)(F)F S619701 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.7 O=C(O)[Ge](Cl)(Cl)Cl S822256 [0,1,0,0,0,0|2,1,0]=4 34 B6R1.4 O=C1CCC1=O S869309 [0,0,0,1,0,0|2,0,0]=3 35 B6R0.2 CC(=N)CC(=O)C S366234 [0,0,0,0,0,1|3,0,0]=4 36 B6R0.2 CC(=O)SC(=O)C R425621 [0,0,0,0,0,1|2,0,0]=3 37 B6R0.2 CC(=S)CC(=O)N S704164 [0,0,0,0,0,1|2,1,0]=4 38 B6R0.2 CC(Cl)CC(=O)O S419621 [0,0,0,0,0,1|2,0,1]=4 39 B6R0.2 N=C(N)NC(=O)N S414786 [0,0,0,0,0,1|3,0,0]=4 40 B6R0.2 N=C(N)NC(=O)N S414980 [0,0,0,0,0,1|3,0,0]=4 41 B6R0.2 NC(=O)CC(=O)O S937436 [0,0,0,0,0,1|1,0,0]=2 42 B6R0.2 O=C(O)C=C(Cl)Cl T295175 [0,0,0,0,0,1|2,0,0]=3 43 B3R0.2 BC(=O)O R277436 [2,0,0,0,0,0|1,0,0]=3 44 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,1]=3 45 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,1]=3 46 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.1 C=COC(=O)C S458201 [1,1,0,0,0,0|2,0,0]=4 48 B5R0.1 CC(=O)/C=C\N S312274 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.1 COCC(=O)N S371874 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.1 CONC(=O)N S802999 [1,1,0,0,0,0|2,0,0]=4 51 B5R0.1 O=C(O)/C=C/Cl R426903 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.1 O=C(O)/C=C\I PH010791 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.1 O=C([O-])/C=C\Cl T234753 [1,1,0,0,0,0|1,0,1]=4 55 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|0,1,1]=4 56 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|2,0,0]=4 57 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.2 CNC(=O)NC(=O)C S411868 [0,1,0,0,0,1|2,0,0]=4 59 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,1,0,0,0,1|2,0,0]=4 60 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,1,0,0,0,1|1,0,1]=4 61 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,1|0,0,0]=2 62 B7R0.2 COC(=O)NC(=O)N S876178 [0,1,0,0,0,1|1,0,0]=3 63 B7R0.2 NC(=O)NC(=O)CCl PH011412 [0,1,0,0,0,1|2,0,0]=4 64 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,1|1,0,1]=4 65 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,1,0,0,0,1|1,0,1]=4 66 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,1,0,0,0,1|1,0,1]=4 67 B7R0.9 O=C(O)CS(=O)(=O)O S576611 [0,1,0,0,0,1|1,0,0]=3 68 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,1,0,0,0,1|2,0,0]=4 69 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,1,0,0,0,1|1,0,1]=4 70 B7R0.16 O=C(O)C(=C(Cl)Cl)Cl S893994 [0,1,0,0,0,1|2,0,0]=4 71 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,1,0,0,0,1|0,0,0]=2 72 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 73 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|2,0,0]=4 77 B7R0.10 COC(=O)C(=O)NN PH011621 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,0,2]=4 79 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|1,0,1]=4 80 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.15 CC(=O)/C(=N/O)/CCl PH000849 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.15 CC/C(=N/O)/C(=O)O S283916 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.15 CCC(NO)C(=O)O S283789 [0,2,0,0,0,0|1,0,1]=4 84 B7R1.2 O=C1C=C(CO1)Br SYX00384 [0,0,0,1,0,1|2,0,0]=4 85 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,1,0,1|2,0,0]=4 86 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,1|1,0,1]=4 87 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,1|1,0,1]=4 88 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,0,2|2,0,0]=4 89 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,0,2|1,0,0]=3 90 B7R0.6 NC(=O)NNC(=O)N S371467 [0,0,0,0,0,2|2,0,0]=4 91 B7R0.6 NC(=S)NCC(=O)O S521191 [0,0,0,0,0,2|1,1,0]=4 92 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,0,2|0,0,0]=2 93 B7R0.6 O=C([O-])C#CC(=O)[O-] R647284 [0,0,0,0,0,2|0,0,2]=4