0 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.27 O=C(O)C(F)C(F)(F)F CDS003417 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.27 O=C(O)C(O)C(Cl)(Cl)Cl PH002385 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.27 O=C(O)C(O)C(F)(F)F CDS002724 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [1,0,0,0,0,0|1,0,0]=2 6 B7R0.9 CC(O)CC(C)(C)S CDS012171 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [1,0,0,0,0,0|2,1,0]=4 8 B7R0.14 C=CC(C)C(C)(C)O S433365 [1,0,0,0,0,0|2,1,0]=4 9 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [1,0,0,0,0,0|1,1,0]=3 11 B7R0.16 CC(O)C(N)C(=O)N S781339 [1,0,0,0,0,0|1,1,0]=3 12 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [1,0,0,0,0,0|1,0,0]=2 15 B9R0.25 COC(=O)C(N)C(F)(F)F CDS012571 [0,1,0,0,0,0|3,0,0]=4 16 B9R0.72 N(C(C(=O)O)C(O)(C)C)C PH008840 [0,1,0,0,0,0|0,1,0]=2 17 B9R1.223 CC1(SC(C1N)(C)C)C CDS024390 [0,0,0,1,0,0|2,0,1]=4 18 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [0,0,0,0,0,1|1,0,0]=2 19 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,0,0,0,0,1|2,0,1]=4 20 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,0,0,0,0,1|2,0,0]=3 21 B6R0.2 C=C(C)CC(C)C R289256 [2,0,0,0,0,0|2,0,0]=4 22 B6R0.2 CC(=O)NC(C)C S378992 [2,0,0,0,0,0|2,0,0]=4 23 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|0,0,1]=3 24 B6R0.2 CC(Cl)CC(=O)O S419621 [2,0,0,0,0,0|1,0,0]=3 25 B6R0.2 CN(C)CC(=O)Cl CDS013657 [2,0,0,0,0,0|2,0,0]=4 26 B6R0.5 C=CCC(C)(C)O S437506 [2,0,0,0,0,0|1,1,0]=4 27 B6R0.5 CC(C)(F)CCO PH018175 [2,0,0,0,0,0|1,0,1]=4 28 B6R0.3 C=CC(C)C(C)C R289299 [2,0,0,0,0,0|2,0,0]=4 29 B6R0.3 C=CC(O)C(C)C S442062 [2,0,0,0,0,0|2,0,0]=4 30 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.3 CC(CN)C(=O)O CDS014136 [2,0,0,0,0,0|2,0,0]=4 32 B6R0.3 CC(CS)C(=O)O CDS000283 [2,0,0,0,0,0|1,0,0]=3 33 B6R0.3 CCC(C)C(=O)N S799637 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.3 CCC(N)C(=O)N S784044 [2,0,0,0,0,0|1,0,0]=3 35 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.3 NCC(N)C(=O)O R278769 [2,0,0,0,0,0|1,0,0]=3 39 B6R0.7 CC(C)(N)C(=O)N CBR00900 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.7 CC(N)C(C)(C)C CDS001121 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.7 CC(O)C(C)(C)O S937371 [2,0,0,0,0,0|1,1,0]=4 42 B8R0.24 C=C(CO)CC(C)(C)C S448338 [1,1,0,0,0,0|2,0,0]=4 43 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [1,1,0,0,0,0|0,1,0]=3 44 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [1,1,0,0,0,0|1,1,0]=4 45 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [1,1,0,0,0,0|1,0,1]=4 46 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [1,1,0,0,0,0|1,0,0]=3 47 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [1,1,0,0,0,0|1,0,0]=3 48 B8R0.2 COC(=O)C(N)C(C)O S765430 [1,1,0,0,0,0|0,1,0]=3 49 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [1,1,0,0,0,0|1,0,0]=3 50 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [1,1,0,0,0,0|2,0,0]=4 51 B8R0.18 CCC(C(=O)C)C(C)C S373559 [1,1,0,0,0,0|2,0,0]=4 52 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [1,1,0,0,0,0|2,0,0]=4 53 B10R0.37 COC(=O)C(O)CC(C)(C)C CDS021305 [0,1,0,0,0,1|2,0,0]=4 54 B10R0.117 CC(C(=O)O)C(C)(C)C(=O)O PH008862 [0,2,0,0,0,0|1,1,0]=4 55 B10R0.69 C(=O)NC(C(=O)O)C(C)(C)S S349976 [0,2,0,0,0,0|0,0,0]=2 56 B8R1.51 CC1(COC(=O)N1)C CBR01583 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|1,0,0]=3 58 B10R1.55 CC(C)(C)C1NCC(=O)N1 PH009486 [0,0,0,1,0,1|2,0,0]=4 59 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,0,0,1,0,1|1,0,0]=3 60 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,0,0,1,0,1|1,0,0]=3 61 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [1,0,0,0,0,1|1,0,0]=3 62 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [1,0,0,0,0,1|1,0,0]=3 63 B8R0.29 CC(C)(N)CCC(=O)O T160458 [1,0,0,0,0,1|1,0,0]=3 64 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [1,0,0,0,0,1|0,1,1]=4 65 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [1,0,0,0,0,1|1,0,1]=4 66 B8R0.23 CC(C)CC(N)C(=O)N S788902 [1,0,0,0,0,1|1,0,0]=3 67 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [1,0,0,0,0,1|1,0,0]=3 68 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [1,0,0,0,0,1|1,0,0]=3 69 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [1,0,0,0,0,1|1,0,0]=3 70 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [1,0,0,0,0,1|1,0,0]=3 71 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [1,0,0,0,0,1|0,0,0]=2 72 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [1,0,0,0,0,1|0,0,0]=2 73 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [1,0,0,0,0,1|2,0,0]=4 74 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [1,0,0,0,0,1|2,0,0]=4 75 B10R0.31 CC(CC(=O)O)CC(C)(C)C S415006 [0,0,0,0,0,2|2,0,0]=4