0 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.7 CC(C)(C)C(=N)N S168351 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,0,0,0,0,0|1,0,1]=2 7 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.7 CC(O)C(C)(C)O S937371 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.7 O=C(O)C(F)(F)F S619701 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.7 O=C(O)[Ge](Cl)(Cl)Cl S822256 [0,0,0,0,0,0|3,1,0]=4 13 B6R0.7 O=C([O-])C(F)(F)F S839507 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.4 CC(C)(O)CN CDS007515 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.5 C=C(C)C(=O)C CDS000556 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,0,0,0,0,0|0,0,3]=4 17 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,0,0,0,0,0|0,0,3]=4 18 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,0,0,0,0,0|0,0,3]=4 19 B5R0.5 C=C(C)C(C)O T277479 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.5 CC(=O)C(C)F CDS002853 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.5 CC(=S)N(C)C S622877 [1,0,0,0,0,0|2,1,0]=4 22 B5R0.5 CC(C)C(=N)N CDS015019 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.5 CC(C)C(=S)N PH006913 [1,0,0,0,0,0|1,1,0]=3 24 B5R0.5 CC(O)C(=O)[O-] S933260 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.5 O=C(O)C(=O)O S647829 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,1,0,0,0,0|3,0,0]=4 27 B7R0.13 CC(Br)(CBr)C(=O)O S881317 [0,1,0,0,0,0|1,0,0]=2 28 B7R0.13 CC(C)(C#N)C(=O)O CDS015871 [0,1,0,0,0,0|0,0,1]=2 29 B7R0.13 CC(O)C(C)(C)CO S368474 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.13 CCC(C)(C)C(=O)Cl CDS001197 [0,1,0,0,0,0|2,0,0]=3 31 B7R0.13 CCC(C)(O)C(=O)C PH007065 [0,1,0,0,0,0|2,0,0]=3 32 B7R0.13 COC(C)(C)C(=O)O CDS009439 [0,1,0,0,0,0|1,0,0]=2 33 B7R0.13 C[C@](O)(CBr)C(=O)O PH008021 [0,1,0,0,0,0|1,0,0]=2 34 B7R0.13 NC(=O)C(Cl)(Cl)CCl S373753 [0,1,0,0,0,0|3,0,0]=4 35 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,1,0,0,0,0|3,0,0]=4 36 B7R0.14 C=C(CO)[Si](C)(C)C T225495 [0,1,0,0,0,0|2,1,0]=4 37 B7R0.14 CC(C)(C)C(=O)NN CDS004742 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.17 CC(C)(C)C(C)(C)N CBR02422 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.17 CC(C)(C)S(=O)(=O)N ANV00035 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.17 CC(C)(C)S(=O)(=O)N CDS004463 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.17 CC(C)(O)S(=O)(=O)[O-] S429317 [0,1,0,0,0,0|2,0,1]=4 43 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,0,0,1,0,0|2,0,1]=4 44 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.32 CC1(CC1(F)F)N MNO000134 [0,0,0,1,0,0|2,0,1]=4 46 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,0,0,0,0,1|2,0,0]=3 47 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,0,0,0,0,1|2,1,0]=4 48 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,0,0,0,0,1|2,0,1]=4 49 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,0,0,0,0,1|2,0,1]=4 50 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,0,0,0,0,1|3,0,0]=4 51 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,0,0,0,0,1|3,0,0]=4 52 B7R0.9 NS(=O)(=O)CC(=O)O CDS012767 [0,0,0,0,0,1|3,0,0]=4 53 B4R0.1 C#CC(C)N CDS010388 [2,0,0,0,0,0|1,0,1]=4 54 B4R0.1 C=C(C)CN CDS003053 [2,0,0,0,0,0|2,0,0]=4 55 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|1,0,0]=3 56 B4R0.1 CC(C)NN CDS002505 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 CC(C)NN CDS002842 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 60 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 61 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 62 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|2,0,0]=4 64 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|1,0,0]=3 65 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|1,0,1]=4 66 B4R0.3 C[SH+](C)(C)O S311383 [2,0,0,0,0,0|2,0,0]=4 67 B6R0.5 C(=C\C(C)(C)C)\C S411922 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.5 C(=C\C(C)(C)C)\C S437441 [1,1,0,0,0,0|2,0,0]=4 69 B6R0.5 C=CCC(C)(C)O S437506 [1,1,0,0,0,0|2,0,0]=4 70 B6R0.5 CC(C)(C)/C=N/O PH009800 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.5 CC(C)(F)CCO PH018175 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.5 COCC(C)(C)N CBR00858 [1,1,0,0,0,0|0,0,1]=3 73 B6R0.8 C(=O)C(C)(C)CO R425931 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.8 C=CC(C)(C)CC R289280 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.8 CC(Cl)(C=O)CCl PH007234 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [1,1,0,0,0,0|0,0,2]=4 77 B6R0.3 C#CC(O)C(C)C CDS001233 [1,1,0,0,0,0|1,0,1]=4 78 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [1,1,0,0,0,0|0,0,2]=4 79 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.3 C=CC(O)C(C)C S442062 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.3 CC(C)C(=O)NN CDS003555 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.3 CC(CN)C(=O)O CDS014136 [1,1,0,0,0,0|0,0,0]=2 84 B6R0.3 CC(CS)C(=O)O CDS000283 [1,1,0,0,0,0|0,0,0]=2 85 B6R0.3 CC(N)C(C)CO PH007413 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.3 CC(O)C(=O)NN PH018680 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.3 CC(O)C(C)CO S309524 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,0]=3 89 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,1,0,0,0,0|1,0,1]=4 90 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,0]=3 91 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|1,0,0]=3 92 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|1,0,1]=4 93 B6R0.3 CN(C)C(=O)CBr CDS023710 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.3 CN(C)C(=O)CO CDS023758 [1,1,0,0,0,0|1,0,0]=3 95 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [1,1,0,0,0,0|1,0,0]=3 96 B6R0.3 CNC(C)C(=O)N CBR00065 [1,1,0,0,0,0|1,0,0]=3 97 B6R0.3 COC(=O)C(C)N S378909 [1,1,0,0,0,0|0,0,0]=2 98 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,1,0,0,0,0|0,0,0]=2 99 B6R0.3 N#CC(N)C(=O)N CDS004651 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.3 NCC(N)C(=O)O R278769 [1,1,0,0,0,0|0,0,0]=2 101 B8R0.24 C=C(CO)CC(C)(C)C S448338 [0,1,0,0,0,1|2,0,0]=4 102 B8R0.24 C=CC(=O)NC(C)(C)C S601497 [0,1,0,0,0,1|2,0,0]=4 103 B8R0.24 CC(C)(C)NC(=O)CI PH000979 [0,1,0,0,0,1|2,0,0]=4 104 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,1,0,0,0,1|2,0,0]=4 105 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,1,0,0,0,1|2,0,0]=4 106 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,1,0,0,0,1|1,0,0]=3 107 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,1,0,0,0,1|1,0,0]=3 108 B8R0.34 CC(=O)NC(C)(C)C#N PH001493 [0,1,0,0,0,1|1,0,1]=4 109 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,1,0,0,0,1|2,0,0]=4 110 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,1,0,0,0,1|1,0,0]=3 111 B8R0.34 CNC(C)(C)CC(C)O PH007127 [0,1,0,0,0,1|1,0,1]=4 112 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,1,0,0,0,1|2,0,0]=4 113 B8R0.12 C=CCC(C)(C)C(=O)C T292311 [0,2,0,0,0,0|2,0,0]=4 114 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,2,0,0,0,0|2,0,0]=4 115 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|2,0,0]=4 116 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,2,0,0,0,0|1,0,0]=3 117 B8R0.13 CNC(=O)C(C)(C)NC CDS021433 [0,2,0,0,0,0|1,0,0]=3 118 B8R0.13 COC(=O)C(C)(Br)CBr S881287 [0,2,0,0,0,0|1,0,0]=3 119 B8R0.17 CC(C)(CCl)S(=O)(=O)O T165670 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.36 CCC(Cl)(CC)C(=O)N PH007093 [0,2,0,0,0,0|2,0,0]=4 121 B8R0.36 CCC(N)(CC)C(=O)N PH012935 [0,2,0,0,0,0|1,0,0]=3 122 B8R0.36 CCC(O)(CC)C(=O)C PH007069 [0,2,0,0,0,0|2,0,0]=4 123 B8R0.37 CC(Br)C(C)(Br)C(=O)O T305987 [0,2,0,0,0,0|1,0,0]=3 124 B8R0.14 CCCC(=O)C(C)(C)C CDS021484 [0,2,0,0,0,0|2,0,0]=4 125 B8R0.14 CCNC(=O)C(C)(C)O S536970 [0,2,0,0,0,0|2,0,0]=4 126 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|1,0,0]=3 127 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,0]=3 128 B6R1.11 NC(=S)C1CC1 PH011536 [1,0,0,1,0,0|1,1,0]=4 129 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,0,0,1,0,1|2,0,0]=4 130 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,0,0,1,0,1|2,0,0]=4 131 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,0,0,1,0,1|1,0,0]=3 132 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,0,0,1,0,1|1,0,0]=3 133 B8R1.63 NC(=O)C1(CC1)CO CBR00174 [0,1,0,1,0,0|2,0,0]=4 134 B8R1.63 NCC1(CC1)C(=O)O CDS015451 [0,1,0,1,0,0|0,0,0]=2 135 B8R1.63 O=C(O)C1(CC1)CO CDS024235 [0,1,0,1,0,0|1,0,0]=3 136 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,1,0,1,0,0|1,0,0]=3 137 B8R1.39 COC(=O)C1(CC1)N CDS020064 [0,1,0,1,0,0|0,0,0]=2 138 B6R0.2 C=C(C)CC(C)C R289256 [1,0,0,0,0,1|2,0,0]=4 139 B6R0.2 CC(=CC(C)C)C R289302 [1,0,0,0,0,1|2,0,0]=4 140 B6R0.2 CC(=O)NC(C)C S378992 [1,0,0,0,0,1|1,0,0]=3 141 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,0,0,0,0,1|0,0,1]=3 142 B6R0.2 CC(C)OC(=S)N PH008713 [1,0,0,0,0,1|1,1,0]=4 143 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,0,0,0,1|1,0,0]=3 144 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,0,0,0,0,1|2,0,0]=4 145 B6R0.2 NC(=O)CC(=O)O S937436 [1,0,0,0,0,1|1,0,1]=4 146 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,0,0,0,0,2|1,0,0]=3 147 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,0,0,0,0,2|1,0,0]=3 148 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,0,0,0,0,2|0,0,0]=2 149 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,0,0,0,0,2|1,0,0]=3