0 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.1 C=CC[C@H](C)N AT12969 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CC#CC(C)=O AC8567 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CC(=O)CCBr D82681 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(C)CNN AR2531 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CC(C)\C=N\O D77551 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CONC(C)=O AT24901 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 CONC(C)C AT24926 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 C\C(I)=C/CI AC6903 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.1 C\C=C/B(O)O D78549 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|1,0,1]=2 14 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|0,0,1]=2 17 B4R0.1 C=C[N+](=O)[O-] AT20025 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 [2H]N([2H])C=O D99055 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|0,0,2]=3 27 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,1,0,0,0,0|0,0,2]=3 32 B6R0.3 CC(C)\C(Cl)=N\O D77552 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 CN(C)C(=O)CS AT25548 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|3,0,0]=4 35 B6R0.4 C=C\C=C/C(=O)O C74528 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.4 C=C\C=C\C(=O)O 35918 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.5 C=CCC(C)(C)N 68260 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.5 C[Si](C)(C)\C=C\Br 12164 [0,1,0,0,0,0|1,1,0]=3 39 B6R1.2 BrC1=CC=NS1 AT21099 [0,0,0,1,0,0|3,0,0]=4 40 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 CC1=NC=CO1 O10838 [0,0,0,1,0,0|3,0,0]=4 42 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|1,1,0]=3 43 B6R1.2 ClC1=NSC=C1 F19768 [0,0,0,1,0,0|2,1,0]=4 44 B6R1.2 NC1=CC=CS1 44128 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.2 NC1=CC=CS1 F10359 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.2 NC1=CC=NS1 W16800 [0,0,0,1,0,0|3,0,0]=4 47 B6R1.3 O=C=NC1CC1 AC8066 [0,0,0,1,0,0|1,0,2]=4 48 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|1,0,1]=3 49 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,1,0,0|1,0,2]=4 50 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 51 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 52 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|1,0,0]=3 53 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|1,0,0]=3 55 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|1,0,0]=3 56 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,1]=4 57 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 58 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|1,0,0]=3 59 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 60 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 61 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|2,0,0]=4 62 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|2,0,0]=4 63 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|2,0,0]=4 64 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 65 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.3 CN(C=O)C=O A11155 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|1,0,0]=3 68 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.4 CC(C)(C)Cl=O D90846 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.4 [2H]C([2H])(C)C=O D98006 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,0,1]=3 73 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,0,1]=3 77 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.2 CO\C=C\C#N F16426 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|0,0,0]=2 87 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|0,0,2]=4 89 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|0,0,0]=2 90 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,2,0,0,0,0|0,0,2]=4 93 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,2,0,0,0,0|1,0,0]=3 94 B7R0.3 COC(=O)\C=C\C=O D90666 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|1,0,1]=4 96 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,2,0,0,0,0|1,0,1]=4 97 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,2,0,0,0,0|1,0,1]=4 98 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|0,0,2]=4 99 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,2,0,0,0,0|1,0,1]=4 103 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.9 CC(C)=C[B-](F)(F)F A51270 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.9 C[N+](C)(C)CC(=O)Cl S12388 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,2,0,0,0,0|0,0,2]=4 108 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,1]=4 109 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|0,0,0]=2 110 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.16 [2H]C([2H])=C([2H])C(N)=O D98848 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.14 CC(C)(C)[C@H](Br)C=O F31119 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.14 C\C=C(/C)C(C)(C)C D92448 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.4 C=C(C)CC\C=C\C T72820 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.6 CC(=O)NN=C(C)C C12737 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.6 CC(=S)NCC(=O)O D92690 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,2,0,0,0,0|0,0,1]=3 118 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [0,2,0,0,0,0|1,0,0]=3 119 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.8 CC\C=C/C(C)(C)C T71234 [0,2,0,0,0,0|1,0,1]=4 121 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|0,0,1]=3 122 B7R1.1 COC1=NSC=C1 AT11777 [0,1,0,1,0,0|1,1,0]=4 123 B7R1.1 ClCC1=CSC=C1 AT17055 [0,1,0,1,0,0|0,1,1]=4 124 B7R1.1 NCC1=CC=NN1 P10323 [0,1,0,1,0,0|2,0,0]=4 125 B7R1.1 NCC1=CC=NS1 AT13366 [0,1,0,1,0,0|2,0,0]=4 126 B7R1.1 NCC1=COC=C1 61502 [0,1,0,1,0,0|0,0,2]=4 127 B7R1.1 NCC1=NSC=C1 P10783 [0,1,0,1,0,0|1,1,0]=4 128 B7R1.1 OCC1=CC=CN1 AT16114 [0,1,0,1,0,0|2,0,0]=4 129 B7R1.1 OCC1=CC=NN1 H11417 [0,1,0,1,0,0|2,0,0]=4 130 B7R1.1 SCC1=CC=CS1 T72725 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.2 CC1=CC(Br)=CO1 I11460 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.2 CC1=CC(N)=CS1 27442 [0,1,0,1,0,0|1,0,1]=4 133 B7R1.2 CC1=CC(N)=NS1 A51223 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,1,0,1,0,0|1,1,0]=4 135 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,1,0,1,0,0|2,0,0]=4 136 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.2 CC1=CN=C(N)N1 27977 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.2 CC1=COC(Br)=N1 AT18461 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.2 CC1=COC(Cl)=N1 A51023 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.2 CC1=CSC(N)=C1 N12877 [0,1,0,1,0,0|0,1,1]=4 141 B7R1.2 CC1=CSC(N)=C1 S11464 [0,1,0,1,0,0|0,1,1]=4 142 B7R1.2 CC1=CSC(S)=C1 AT16548 [0,1,0,1,0,0|0,1,1]=4 143 B7R1.2 CC1=NC(N)=CS1 AC2762 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.2 CC1=NC=C(Cl)S1 AT15021 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.2 CC1=NC=C(N)S1 D85841 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.2 CC1=NSC(I)=C1 W12926 [0,1,0,1,0,0|1,1,0]=4 148 B7R1.2 CC1=NSC(N)=C1 C77679 [0,1,0,1,0,0|1,1,0]=4 149 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,1,0,0|0,0,2]=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|1,0,1]=4 155 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.2 O=C1C=C(O)CN1 F14818 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.2 O=C1CNC(=O)S1 C15052 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.2 O=C1NC(=S)CS1 D74680 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.2 O=C1NC(O)=CS1 D73417 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|0,0,2]=4 164 B7R1.4 CC1=C(Br)C=NN1 O11185 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.4 CC1=C(Br)OC=C1 F53471 [0,1,0,1,0,0|0,0,2]=4 166 B7R1.4 CC1=C(C)CNC1 AT22666 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.4 CC1=C(S)C=CS1 A10974 [0,1,0,1,0,0|1,1,0]=4 169 B7R1.4 CC1=NNC=C1Cl AT10929 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.4 CC1=NOC=C1N AT19806 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.4 CN1N=CC=C1Cl AT15843 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.10 C=C1CC(C=O)C1 55091 [0,1,0,1,0,0|0,0,2]=4 173 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|0,0,2]=4 174 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|0,0,2]=4