0 B5R0.3 C=C(CC)CBr C77504 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C=C(CC)CC D90428 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 C=C(SC)SC T70983 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.3 CCC(=O)CCl AT22640 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 CNC(=O)NN A50867 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.3 COC(=N)CCl H10399 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.3 CO[C@@H](C)CN 91000 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.3 CSC(=N)NN H11081 [0,0,0,0,0,0|3,1,0]=4 8 B5R0.3 C\C(=C/I)CO E70219 [0,0,0,0,0,0|4,0,0]=4 9 B4R0.1 C=C(Br)C#N F17475 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C=C(Br)CN 94099 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 C=C(Br)CN AC8267 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 C=C(Cl)CI AT26028 [1,0,0,0,0,0|3,0,0]=4 14 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 C=C[N+](=O)[O-] AT20025 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|0,0,2]=3 18 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 [2H]C(=C)C#N D97999 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|3,0,0]=4 29 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.1 C=CCC(=O)NO C91025 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 CCC(=O)N=C=S AT25941 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 CCNC(=O)OC C16084 [0,1,0,0,0,0|0,0,2]=3 34 B6R0.1 CCOC(=N)CCl AC8745 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.1 CCOC(=S)SC AC9840 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.1 COCC(=O)CCl D85993 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.1 COCC(=O)OC F53343 [0,1,0,0,0,0|0,0,2]=3 38 B6R0.1 CONC(=O)CCl AT14830 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.1 O=C(CCCl)NO AC8818 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 CN(C)C(=O)CS AT25548 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.8 C=CS(=O)(=O)NC AT20641 [0,1,0,0,0,0|2,0,0]=3 50 B6R1.2 BrC1=CC=NS1 AT21099 [0,0,0,1,0,0|2,1,0]=4 51 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.2 CC1=NC=CO1 O10838 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 ClC1=NC=CO1 F20650 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 ClC1=NSC=C1 F19768 [0,0,0,1,0,0|3,0,0]=4 56 B6R1.2 NC1=CC=CS1 44128 [0,0,0,1,0,0|1,1,1]=4 57 B6R1.2 NC1=CC=CS1 F10359 [0,0,0,1,0,0|1,1,1]=4 58 B6R1.2 NC1=CC=NS1 W16800 [0,0,0,1,0,0|2,1,0]=4 59 B6R1.2 O=C1CCON1 A11072 [0,0,0,1,0,0|3,0,0]=4 60 B6R1.2 O=C1CNCN1 C15062 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.2 SC1=NC=CO1 AT18533 [0,0,0,1,0,0|1,1,1]=4 62 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|1,0,0]=3 63 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 64 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|0,0,1]=3 65 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|1,0,0]=3 66 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|1,0,0]=3 67 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|1,0,0]=3 68 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 69 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|1,0,0]=3 70 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 71 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 72 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|1,0,0]=3 74 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|1,0,1]=4 75 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 76 B5R0.1 C=C(C)CCC D91296 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.1 C=CCC(=C)C T72918 [1,1,0,0,0,0|1,0,0]=3 78 B5R0.1 C=CC[C@H](C)N AT12969 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.1 CC#CC(C)=O AC8567 [1,1,0,0,0,0|0,0,2]=4 80 B5R0.1 CC(=O)CCBr D82681 [1,1,0,0,0,0|0,0,2]=4 81 B5R0.1 CNCC(C)=O 72642 [1,1,0,0,0,0|0,0,2]=4 82 B5R0.1 CONC(C)=O AT24901 [1,1,0,0,0,0|0,0,1]=3 83 B5R0.1 CONC(N)=O AT24902 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.1 C\C(I)=C/CI AC6903 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.1 C\C=C/B(O)O D78549 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.1 C\C=C/C(C)C T72834 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.1 NCCC(=O)O T70551 [1,1,0,0,0,0|0,0,2]=4 89 B5R0.1 NCCC(N)=O AC6190 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.1 [2H]C(=O)OCC D98566 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.4 COS(=O)(=O)O 44493 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,0,1]=3 93 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|0,0,2]=4 94 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,0,2]=4 95 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|0,0,2]=4 98 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|0,0,2]=4 100 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|2,0,0]=4 101 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.2 C=CCCON S12259 [1,1,0,0,0,0|1,0,1]=4 103 B5R0.2 CO\C=C\C#N F16426 [1,1,0,0,0,0|0,0,1]=3 104 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|0,0,2]=4 108 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.3 CCC(=O)OCOC D72002 [0,2,0,0,0,0|0,0,2]=4 110 B7R0.3 CCONC(=O)CN AT14835 [0,2,0,0,0,0|1,0,1]=4 111 B7R0.3 CNC(=O)OCCO AT13707 [0,2,0,0,0,0|1,0,1]=4 112 B7R0.3 CNOCC(=O)OC AT14517 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.3 COC(=O)CCCN 32601 [0,2,0,0,0,0|0,0,2]=4 114 B7R0.3 COC(=O)NCCN AT13709 [0,2,0,0,0,0|0,0,2]=4 115 B7R0.3 COC(=O)\C=C\C=O D90666 [0,2,0,0,0,0|0,0,0]=2 116 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|0,0,0]=2 117 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.5 CN(C)C(=O)OCCl C77477 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.7 C=CCC(=O)CC=C 89933 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.7 CCOC(=O)CCN F19878 [0,2,0,0,0,0|0,0,2]=4 122 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,2,0,0,0,0|0,0,0]=2 123 B7R0.7 CCSC(=O)OCI C77591 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|0,0,0]=2 125 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,2,0,0,0,0|0,0,2]=4 126 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|0,0,1]=3 127 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|0,0,1]=3 128 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,2,0,0,0,0|0,0,2]=4 129 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,2,0,0,0,0|0,0,2]=4 130 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,2,0,0,0,0|0,0,0]=2 133 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,2,0,0,0,0|0,0,0]=2 134 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,2,0,0,0,0|0,0,2]=4 135 B7R0.14 [2H]C([2H])(Br)C(=O)OC D97884 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.14 [2H]C([2H])([2H])C(=O)OC D99299 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,1]=4 138 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|1,0,1]=4 139 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|1,0,1]=4 140 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|1,0,1]=4 141 B7R1.1 CCC1=CN=CO1 C77473 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.1 CCC1=COC=N1 C77618 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.1 CNC1=NC=CS1 H11141 [0,1,0,1,0,0|1,1,0]=4 144 B7R1.1 COC1=NSC=C1 AT11777 [0,1,0,1,0,0|0,1,0]=3 145 B7R1.2 CC1=CC(Br)=CO1 I11460 [0,1,0,1,0,0|1,0,1]=4 146 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,1,0,1,0,0|0,2,0]=4 147 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,1,0,1,0,0|2,0,0]=4 148 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,1,0,1,0,0|2,0,0]=4 149 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.2 CN1C=CC(N)=C1 77871 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|0,0,2]=4 153 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,1,0,0|0,0,2]=4 155 B7R1.2 NC1=CC(N)=NO1 AT19796 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.2 O=C1C=C(O)CN1 F14818 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.2 O=C1CNC(=O)S1 C15052 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.2 O=C1NC(=S)CS1 D74680 [0,1,0,1,0,0|1,1,0]=4 161 B7R1.3 O=C1C=NCN=C1 36727 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.4 CC1=C(Br)OC=C1 F53471 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.4 CC1=C(S)C=CS1 A10974 [0,1,0,1,0,0|1,1,0]=4 165 B7R1.4 CN1C=NNC1=O AT21258 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.4 CN1N=CC=C1Cl AT15843 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.4 CN1N=CNC1=O AT21264 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|0,0,2]=4 170 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|1,0,1]=4