0 B5R0.4 CC(C)(O)CN CDS007515 [0,0,0,0,0,0|0,0,2]=2 1 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|2,0,0]=3 2 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|1,0,1]=3 3 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|1,0,1]=3 4 B4R0.3 C[N+](C)(C)C S433764 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.3 C[N+](C)(C)C S933384 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.3 C[SH+](C)(C)O S311383 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.5 C(=C\C(C)(C)C)\C S411922 [0,1,0,0,0,0|2,0,1]=4 8 B6R0.5 C(=C\C(C)(C)C)\C S437441 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.5 C=CCC(C)(C)O S437506 [0,1,0,0,0,0|1,0,1]=3 10 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,1,0,0,0,0|1,0,2]=4 11 B6R0.5 CC(C)(C)CC#N PH014763 [0,1,0,0,0,0|1,0,0]=2 12 B6R0.5 CC(C)(C)CCCl S416630 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.5 CC(C)(C)NC#N S435139 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.5 CC(C)(Cl)CCCl S434116 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.5 CC(C)(F)CCO PH018175 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.5 CC(C)(O)C#CBr S881309 [0,1,0,0,0,0|1,0,0]=2 17 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|1,0,1]=3 18 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|0,0,2]=3 19 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.5 CNCC(C)(C)C CBR00855 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.5 CNCC(C)(C)C CDS011416 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.7 CC(C)(C)C(=N)N S168351 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,1,0,0,0,0|3,0,0]=4 27 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.7 CC(O)C(C)(C)O S937371 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.8 C(=O)C(C)(C)CO R425931 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.8 C=CC(C)(C)CC R289280 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.8 CC(C)(C#N)CCl PH008506 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.8 CC(Cl)(CCl)CCl S392057 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.8 N#CC(Br)(Br)C#N S39536 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [0,1,0,0,0,0|2,0,0]=3 39 B6R1.7 NCC1(CC1)O CDS009576 [0,0,0,1,0,0|0,0,2]=3 40 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|2,0,1]=4 41 B3R0.1 CCCC S124796 [2,0,0,0,0,0|1,0,1]=4 42 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 44 B3R0.1 N#CCN R288616 [2,0,0,0,0,0|1,0,0]=3 45 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|1,0,1]=4 46 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|1,0,1]=4 47 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|0,0,1]=3 48 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.1 C(=O)NC(C)C S378380 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.1 CC(Br)CC#N CDS003547 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|0,0,2]=4 53 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.1 CC(O)CNN CBR01627 [1,1,0,0,0,0|0,0,2]=4 55 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|0,0,2]=4 56 B5R0.3 C=CC(C)C#N PH011344 [1,1,0,0,0,0|0,0,1]=3 57 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|0,0,2]=4 59 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,0,2]=4 62 B5R0.3 N#CC(Cl)CCl PH011445 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.3 OC(CF)CBr CDS019708 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|0,0,2]=4 66 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|0,0,2]=4 67 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|0,0,2]=4 69 B7R0.8 CNCCC(C)(C)O CBR00149 [0,2,0,0,0,0|0,0,2]=4 70 B7R0.9 CC(C)CC(C)(C)O S679178 [0,2,0,0,0,0|1,0,1]=4 71 B7R0.11 C=CC(C)(O)CCC S504823 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|1,0,1]=4 73 B7R0.11 C=CCC(C)(O)CC S411957 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|0,0,2]=4 76 B7R0.11 COC(C)(C)CCN CBR01630 [0,2,0,0,0,0|0,0,2]=4 77 B7R0.11 COCC(C)(C)CN CBR00889 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|1,0,1]=4 79 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [0,2,0,0,0,0|0,0,0]=2 83 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.17 CC(C)(O)C(Br)(Br)Br S566071 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.17 CC(C)(O)S(=O)(=O)[O-] S429317 [0,2,0,0,0,0|2,0,0]=4 89 B7R0.18 CC(CO)(CCl)CCl R751901 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.18 CCC(C)(CO)CO R276413 [0,2,0,0,0,0|1,0,1]=4 91 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|2,0,0]=4 92 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|0,0,2]=4 93 B7R1.14 CC1(COCN1)C S942308 [0,1,0,1,0,0|2,0,0]=4 94 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|1,0,1]=4 95 B7R1.32 CC1(CC1(F)F)O CDS021274 [0,1,0,1,0,0|1,0,1]=4 96 B7R1.25 CC1(COC1)C=O CDS006155 [0,1,0,1,0,0|1,0,1]=4 97 B7R1.25 CC1(COC1)CBr CDS007824 [0,1,0,1,0,0|1,0,1]=4 98 B7R1.25 CC1(COC1)CN CDS019169 [0,1,0,1,0,0|0,0,2]=4 99 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.29 NCC1(CC1)CO CDS017302 [0,1,0,1,0,0|0,0,2]=4