0 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 CC#CC(C)=O AC8567 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CC(=O)CCBr D82681 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CC(C)CNN AR2531 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(C)\C=N\O D77551 [0,0,0,0,0,0|1,1,1]=3 6 B5R0.1 CCC[C@H](C)N N10856 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CCC[C@H](C)N N15476 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 CONC(C)=O AT24901 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.1 CONC(C)C AT24926 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 C[C@H](N)CCO 83613 [0,0,0,0,0,0|1,1,2]=4 13 B5R0.1 C[C@H](N)CCO 83649 [0,0,0,0,0,0|1,1,2]=4 14 B5R0.1 C[C@H](O)CCN D77181 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.1 C[C@H](O)CCN D77194 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.1 C[S@](=O)CCN AT24516 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 C[S@](=O)CCN AT24517 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.1 C[S@](=O)CCO E72546 [0,0,0,0,0,0|2,1,1]=4 19 B5R0.1 C\C(I)=C/CI AC6903 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|1,0,2]=3 21 B5R0.1 N=C(N)CCO AT21673 [0,0,0,0,0,0|2,1,1]=4 22 B5R0.1 NCCC(=O)O T70551 [0,0,0,0,0,0|3,0,1]=4 23 B5R0.1 NCCC(N)=O AC6190 [0,0,0,0,0,0|3,0,1]=4 24 B5R0.1 [2H]C(=O)OCC D98566 [0,0,0,0,0,0|4,0,0]=4 25 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|1,1,1]=4 26 B4R0.1 C=C(Br)CN 94099 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 C=C(Br)CN AC8267 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C=C(Cl)CI AT26028 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|0,0,2]=3 30 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|1,0,2]=4 35 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.1 C[C@H](S)CO AC8877 [1,0,0,0,0,0|1,1,1]=4 37 B4R0.1 C[C@H](S)CS T72965 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 N=C(N)CF AT24452 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.2 CC#CCN AT19966 [1,0,0,0,0,0|1,0,2]=4 48 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|1,0,1]=3 51 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|1,0,1]=3 52 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,1,0]=4 53 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,1,0]=4 54 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.1 CCNC(=O)OC C16084 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.1 CCOC(=N)CCl AC8745 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.1 CCOC(=S)SC AC9840 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.1 C[C@H](CN)CCO AT20757 [0,1,0,0,0,0|0,1,2]=4 59 B6R0.1 C[C@H](CO)CCO 96740 [0,1,0,0,0,0|0,1,2]=4 60 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|0,1,0]=2 61 B6R0.2 CC(C)C[C@H](C)N 90224 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.2 C[C@H](N)CN(C)C C78207 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.2 C[C@H](N)CN(C)C C78491 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|1,1,1]=4 66 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 CC(C)[C@@H](O)CN V10285 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.3 CC(C)\C(Cl)=N\O D77552 [0,1,0,0,0,0|1,1,1]=4 70 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.3 CN(C)C(=O)CS AT25548 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.4 C#CCCN(C)C AC9551 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.4 C=C(C)CCCO 71061 [0,1,0,0,0,0|0,1,2]=4 75 B6R0.4 CC(C)CCNN AC3937 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.4 CC(C)OCCS AT13760 [0,1,0,0,0,0|0,0,2]=3 77 B6R0.4 CCONC(C)=O AT24904 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.4 CN(C)CCNN W16036 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.4 COCOC(C)=O D72003 [0,1,0,0,0,0|2,1,0]=4 80 B6R0.5 CC(C)(I)CCO AC4846 [0,1,0,0,0,0|0,1,2]=4 81 B6R0.5 CCCC(C)(C)C D87693 [0,1,0,0,0,0|1,0,2]=4 82 B6R0.5 C[N+](C)(C)CCO AC6994 [0,1,0,0,0,0|1,1,1]=4 83 B6R0.5 C[Si](C)(C)\C=C\Br 12164 [0,1,0,0,0,0|1,1,1]=4 84 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,1,0,0|3,0,0]=4 85 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|1,0,1]=3 86 B6R1.2 C[C@H]1CCNC1 71655 [0,0,0,1,0,0|1,0,2]=4 87 B6R1.2 ClC1=CSN=C1 F13704 [0,0,0,1,0,0|2,0,1]=4 88 B6R1.2 ClC1=NSC=C1 F19768 [0,0,0,1,0,0|2,0,1]=4 89 B6R1.2 ClC1=NSN=C1 AT12128 [0,0,0,1,0,0|3,0,0]=4 90 B6R1.2 O=C1CNCN1 C15062 [0,0,0,1,0,0|3,0,0]=4 91 B6R1.5 CC1CC(C)N1 P20516 [0,0,0,1,0,0|2,0,1]=4 92 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|3,0,0]=4 93 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,0,0,1,0,0|2,0,1]=4 94 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,1,0,0|2,0,1]=4 95 B6R1.8 CC1CC1CBr P20770 [0,0,0,1,0,0|1,0,2]=4 96 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [0,0,0,1,0,0|1,0,2]=4 97 B6R1.9 CC1(C)C[C@@H]1N AT11452 [0,0,0,1,0,0|1,0,2]=4 98 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,0,0,1,0,0|0,1,2]=4 99 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,1]=4 100 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 101 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|1,1,0]=4 102 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|1,1,0]=4 103 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|1,1,0]=4 104 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|1,1,0]=4 105 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,1]=4 106 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,1,0]=4 107 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|1,1,0]=4 108 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 109 B5R0.3 C=C(CC)CBr C77504 [1,1,0,0,0,0|0,0,2]=4 110 B5R0.3 C=C(CC)CC D90428 [1,1,0,0,0,0|0,0,2]=4 111 B5R0.3 C=C(SC)SC T70983 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.3 CC(CI)CI AC4732 [1,1,0,0,0,0|1,0,1]=4 113 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|0,0,2]=4 115 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|0,0,2]=4 116 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,0,2]=4 117 B5R0.3 COC(=N)CCl H10399 [1,1,0,0,0,0|2,0,0]=4 118 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.3 C[C@@H](CO)CBr C16753 [1,1,0,0,0,0|0,1,1]=4 120 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|1,0,0]=3 121 B5R0.4 CC(C)(N)CF AT13343 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.4 CC(C)(N)CN F16110 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.4 [2H]C(C)(C)CO D98435 [1,1,0,0,0,0|0,1,1]=4 124 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,1,1]=4 125 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,1,1]=4 127 B5R0.5 CC(C)C(I)I AC2721 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,1,1]=4 129 B5R0.5 CC(C)[C@H](C)Br AT23713 [1,1,0,0,0,0|0,0,2]=4 130 B5R0.5 CC(C)[C@H](C)N A12293 [1,1,0,0,0,0|0,0,2]=4 131 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|1,1,0]=4 132 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|2,0,0]=4 133 B5R0.2 CNCCSC D87904 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.2 CO\C=C\C#N F16426 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,0]=3 136 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|0,1,1]=4 137 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|1,0,1]=4 138 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|0,1,1]=4 139 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|1,1,0]=4 140 B7R0.5 CC(C)C(=O)NCO 81303 [0,2,0,0,0,0|0,1,1]=4 141 B7R0.5 CCOC(=N)C(C)C W12825 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.5 CN(C)C(=O)CCCl F53638 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.5 CN(C)C(=O)CCN P17578 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.5 CN(C)C(=O)OCCl C77477 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.5 [C-]#[N+]CC(=O)N(C)C AC8445 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,2,0,0,0,0|0,1,0]=3 148 B7R0.9 CC(C)=C[B-](F)(F)F A51270 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|0,1,1]=4 151 B7R0.8 CC(C)(C)OCCS AT13759 [0,2,0,0,0,0|0,0,2]=4 152 B7R0.8 CC(C)(C)SCCS AT13955 [0,2,0,0,0,0|0,0,2]=4 153 B7R0.8 CC\C=C/C(C)(C)C T71234 [0,2,0,0,0,0|1,0,1]=4 154 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|1,0,1]=4 155 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|2,0,0]=4 156 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|0,0,2]=4 157 B5R1.3 SCC1CC1 AT12991 [1,0,0,1,0,0|0,0,1]=3 158 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,1]=4 159 B7R1.1 BrCC1=NSN=C1 AT12137 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.1 CN[C@H]1CCSC1 D72867 [0,1,0,1,0,0|0,0,2]=4 161 B7R1.1 COC1=NSC=C1 AT11777 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.1 ClCC1=CSC=C1 AT17055 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.1 NCC1=CSN=C1 AT21214 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.1 NCC1=NSC=C1 P10783 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.2 CC1=CSC(N)=C1 N12877 [0,1,0,1,0,0|0,0,2]=4 167 B7R1.2 CC1=CSC(N)=C1 S11464 [0,1,0,1,0,0|0,0,2]=4 168 B7R1.2 CC1=CSC(S)=C1 AT16548 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.2 CC1=NSC(I)=C1 W12926 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.2 CC1=NSC(N)=C1 C77679 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,1,0]=4 173 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.3 BrC1=CCCNC1 D85784 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|0,1,0]=3 177 B7R1.3 C[C@H]1CSCCN1 AT10756 [0,1,0,1,0,0|0,0,2]=4 178 B7R1.3 C[C@H]1CSCCN1 AT10759 [0,1,0,1,0,0|0,0,2]=4 179 B7R1.3 ClC1=CCCCC1 FD10699 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.4 CC1=C(C)CNC1 AT22666 [0,1,0,1,0,0|1,0,0]=3 181 B7R1.4 CC1=C(S)C=CS1 A10974 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|1,0,1]=4 183 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,1,1]=4 184 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|1,0,1]=4 186 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,1]=4