0 B6R0.8 C(=O)C(C)(C)CO R425931 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.8 C=CC(C)(C)CC R289280 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.8 CC(C)(C#N)CCl PH008506 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.8 CC(Cl)(CCl)CCl S392057 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.3 C=CC(C)C#N PH011344 [1,0,0,0,0,0|1,0,2]=4 7 B5R0.3 C=CC(O)CBr TMT00686 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.3 CC(CN)CO CDS010871 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.3 CCC(C)NN PH019109 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.3 CCC(N)CC TMT00064 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.3 CCC(O)CBr PH018186 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.3 CCC(O)CN CDS000624 [1,0,0,0,0,0|1,0,1]=3 13 B5R0.3 CCN(O)CC S623067 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.3 N#CC(Cl)CCl PH011445 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.3 OC(CF)CBr CDS019708 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.4 CC(C)(O)CN CDS007515 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.11 C=CC(C)(O)CCC S504823 [0,1,0,0,0,0|0,0,2]=3 18 B7R0.11 C=CCC(C)(O)CC S411957 [0,1,0,0,0,0|0,0,2]=3 19 B7R0.11 CCCC(C)(C)CC R289418 [0,1,0,0,0,0|1,0,2]=4 20 B7R0.11 CCCC(C)(O)CC S426865 [0,1,0,0,0,0|0,0,2]=3 21 B7R0.11 CNCC(C)(C)CO CBR00150 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.11 COC(C)(C)CCN CBR01630 [0,1,0,0,0,0|2,0,1]=4 23 B7R0.11 COCC(C)(C)CN CBR00889 [0,1,0,0,0,0|2,0,1]=4 24 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,1,0,0,0,0|0,0,2]=3 25 B7R0.13 CC(O)C(C)(C)CO S368474 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,1,0,0,0,0|0,0,2]=3 28 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.18 CC(CO)(CCl)CCl R751901 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.18 CCC(C)(CO)CO R276413 [0,1,0,0,0,0|1,0,1]=3 31 B7R0.18 CCC(Cl)(CC)CC T332631 [0,1,0,0,0,0|1,0,2]=4 32 B7R0.18 CCC(N)(CO)CO R750743 [0,1,0,0,0,0|2,0,1]=4 33 B7R1.14 CC1(CCCN1)C CDS009329 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.29 CCC1(CC1)CN CBR02370 [0,0,0,1,0,0|2,0,1]=4 35 B4R0.1 C#CC(C)N CDS010388 [2,0,0,0,0,0|1,0,0]=3 36 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|2,0,0]=4 38 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|2,0,0]=4 39 B4R0.2 C#CCON SYX00221 [2,0,0,0,0,0|2,0,0]=4 40 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,1]=4 41 B4R0.2 CNCC#N CDS000167 [2,0,0,0,0,0|2,0,0]=4 42 B4R0.2 CNCC#N S570885 [2,0,0,0,0,0|2,0,0]=4 43 B4R0.2 N#CCCI PH007185 [2,0,0,0,0,0|2,0,0]=4 44 B4R0.2 N#CCCN CDS007521 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.2 N#CCCS OTV000794 [2,0,0,0,0,0|2,0,0]=4 46 B4R0.3 C[SH+](C)(C)O S311383 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,1,0,0,0,0|0,0,2]=4 48 B6R0.1 C/C=C\C(C)CC R289485 [1,1,0,0,0,0|0,0,2]=4 49 B6R0.1 CC(CO)CCN CDS000171 [1,1,0,0,0,0|1,0,1]=4 50 B6R0.1 CCC(C)CCN CBR00385 [1,1,0,0,0,0|0,0,2]=4 51 B6R0.1 CCC(C)NC=O S620394 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.1 CCCC(C)NC PH018184 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.1 CCNC(C)CC CBR00870 [1,1,0,0,0,0|0,0,2]=4 54 B6R0.1 CC[C@@H](N)CC#N CDS005516 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.1 CNC(C)CCO CBR02003 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.1 COCC(O)CCl S615455 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.1 COCC(O)CN CDS009718 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.3 C#CC(O)C(C)C CDS001233 [1,1,0,0,0,0|0,0,0]=2 60 B6R0.3 C=CC(C)C(C)C R289299 [1,1,0,0,0,0|0,0,2]=4 61 B6R0.3 C=CC(O)C(C)C S442062 [1,1,0,0,0,0|0,0,2]=4 62 B6R0.3 CC(N)C(C)CO PH007413 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.3 CC(O)C(C)CO S309524 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|1,0,1]=4 67 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.3 CNC(C)C(C)C CBR00876 [1,1,0,0,0,0|1,0,1]=4 69 B6R0.9 CCC(C#N)C#N PH011095 [1,1,0,0,0,0|1,0,1]=4 70 B6R0.9 CCC(CC)CN CDS014133 [1,1,0,0,0,0|0,0,2]=4 71 B6R0.9 CCC(CC)NC CBR01265 [1,1,0,0,0,0|0,0,2]=4 72 B6R0.9 CCC(CN)OC CBR00912 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.9 CCC(CN)OC CDS002072 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.5 C=CCC(C)(C)O S437506 [1,1,0,0,0,0|0,0,2]=4 75 B6R0.5 CC(C)(C)CC#N PH014763 [1,1,0,0,0,0|1,0,1]=4 76 B6R0.5 CC(C)(C)CCCl S416630 [1,1,0,0,0,0|1,0,1]=4 77 B6R0.5 CC(C)(C)NC#N S435139 [1,1,0,0,0,0|2,0,0]=4 78 B6R0.5 CC(C)(Cl)CCCl S434116 [1,1,0,0,0,0|1,0,1]=4 79 B6R0.5 CC(C)(F)CCO PH018175 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.5 CC(C)(O)C#CBr S881309 [1,1,0,0,0,0|0,0,0]=2 81 B6R0.5 CC(C)(O)CCCl CDS019086 [1,1,0,0,0,0|0,0,1]=3 82 B6R0.5 CC(C)(O)CCN CDS019270 [1,1,0,0,0,0|0,0,1]=3 83 B6R0.5 CCNC(C)(C)C CDS000392 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.5 CNCC(C)(C)C CBR00855 [1,1,0,0,0,0|1,0,1]=4 85 B6R0.5 CNCC(C)(C)C CDS011416 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.5 COCC(C)(C)N CBR00858 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.7 CC(C)C(C)(C)N CBR02430 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.7 CC(N)C(C)(C)C CDS001121 [1,1,0,0,0,0|1,0,1]=4 90 B6R0.7 CC(O)C(C)(C)O S937371 [1,1,0,0,0,0|0,0,1]=3 91 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|0,0,2]=4 92 B8R0.12 CCCC(C)(O)C(C)C R436097 [0,2,0,0,0,0|0,0,2]=4 93 B8R0.13 C#CC(C)(O)C(O)CC R229326 [0,2,0,0,0,0|0,0,0]=2 94 B8R0.13 CCC(C)C(C)(O)CC S411892 [0,2,0,0,0,0|0,0,2]=4 95 B8R0.25 CCCCC(C)(O)CC S433217 [0,2,0,0,0,0|0,0,2]=4 96 B8R0.30 C=CCC(C)(O)CCC S417416 [0,2,0,0,0,0|0,0,2]=4 97 B8R0.30 CCCC(C)(O)CCC S431621 [0,2,0,0,0,0|0,0,2]=4 98 B8R0.31 C=CCC(O)(CC)CC S417378 [0,2,0,0,0,0|0,0,2]=4 99 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,2,0,0,0,0|0,0,2]=4 100 B8R0.34 C=CC(C)(O)CC(C)C PH007072 [0,2,0,0,0,0|0,0,2]=4 101 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,2,0,0,0,0|0,0,2]=4 102 B8R0.34 CCC(C)(O)CC(C)C S411906 [0,2,0,0,0,0|0,0,2]=4 103 B8R0.36 CCC(C)(C#N)[N+](=O)[O-] S917729 [0,2,0,0,0,0|1,0,1]=4 104 B8R0.36 CCC(C)(CO)[N+](=O)[O-] PH007880 [0,2,0,0,0,0|2,0,0]=4 105 B8R0.36 CCC(O)(CC)C(=O)C PH007069 [0,2,0,0,0,0|0,0,2]=4 106 B8R0.37 C=C(C)C(C)(O)C(C)C S303364 [0,2,0,0,0,0|0,0,2]=4 107 B8R0.10 CCC(C#N)(CC)CC S356492 [0,2,0,0,0,0|2,0,0]=4 108 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,1,0,0|1,0,1]=4 109 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,1,0,0|1,0,1]=4 110 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,1,0,0|1,0,1]=4 111 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|1,0,1]=4 112 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|1,0,1]=4 114 B6R1.6 N#CC1CCC1 CDS014291 [1,0,0,1,0,0|1,0,0]=3 115 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,1,0,0|1,0,1]=4 116 B6R1.7 NCC1(CC1)O CDS009576 [1,0,0,1,0,0|1,0,1]=4 117 B6R1.8 CC1OC1CO PH008155 [1,0,0,1,0,0|1,0,1]=4 118 B6R1.8 CCC1CC1N CDS012189 [1,0,0,1,0,0|1,0,1]=4 119 B6R1.9 CC1CC1(C)C R289639 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.28 CCC(C)(O)C1CC1 S34631 [0,1,0,1,0,0|0,0,2]=4 121 B8R1.52 CC1(CCCO1)C#N CBR00119 [0,1,0,1,0,0|1,0,0]=3 122 B8R1.52 CC1(OCCO1)CBr T279145 [0,1,0,1,0,0|1,0,1]=4 123 B8R1.52 CC1(OCCO1)CCl PH008256 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.52 CC1(OCCO1)CN CDS023337 [0,1,0,1,0,0|1,0,1]=4 125 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [0,1,0,1,0,0|1,0,1]=4 126 B8R1.72 CC1(CC=CCC1)O T180912 [0,1,0,1,0,0|0,0,2]=4 127 B8R1.60 OCC1(CCC1)CO SYX00226 [0,1,0,1,0,0|1,0,1]=4