0 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 C=C(C)CCC D91296 [1,0,0,0,0,0|1,0,1]=3 3 B5R0.1 C=CCC(=C)C T72918 [1,0,0,0,0,0|1,0,1]=3 4 B5R0.1 C=CC[C@H](C)N AT12969 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 CC#CC(C)=O AC8567 [1,0,0,0,0,0|1,0,1]=3 6 B5R0.1 CC(=O)CCBr D82681 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 CNCC(C)=O 72642 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.1 CONC(C)=O AT24901 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.1 CONC(N)=O AT24902 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.1 C\C=C/C(C)C T72834 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [1,0,0,0,0,0|3,0,0]=4 12 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|1,0,1]=3 13 B7R0.2 C=C(C#N)OC(C)=O T70740 [0,1,0,0,0,0|0,0,1]=2 14 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,1,0,0,0,0|2,0,1]=4 15 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,1,0,0,0,0|1,0,2]=4 16 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,1,0,0,0,0|1,0,2]=4 17 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,0,0,0,0|1,0,2]=4 18 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.2 COC(=O)CN(C)C F21349 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,1,0,0,0,0|2,0,1]=4 23 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,1,0,0,0,0|1,0,2]=4 24 B7R0.9 [2H]C([2H])([2H])OC(C)=O D98923 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,1,0,0,0,0|2,0,0]=3 26 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,1,0,0,0,0|2,0,1]=4 28 B7R1.2 CC1=CC(Br)=CO1 I11460 [0,0,0,1,0,0|2,0,1]=4 29 B7R1.2 CC1=CC(N)=CS1 27442 [0,0,0,1,0,0|2,1,0]=4 30 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,0,0,1,0,0|0,2,1]=4 31 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,0,0,1,0,0|1,0,0]=2 32 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,0,0,1,0,0|2,0,0]=3 33 B7R1.2 CC1=CN=C(N)N1 27977 [0,0,0,1,0,0|3,0,0]=4 34 B7R1.2 CC1=COC(Br)=N1 AT18461 [0,0,0,1,0,0|2,0,1]=4 35 B7R1.2 CC1=COC(Cl)=N1 A51023 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.2 CC1=CSC(N)=C1 N12877 [0,0,0,1,0,0|2,1,0]=4 37 B7R1.2 CC1=CSC(N)=C1 S11464 [0,0,0,1,0,0|2,1,0]=4 38 B7R1.2 CC1=CSC(S)=C1 AT16548 [0,0,0,1,0,0|2,1,0]=4 39 B7R1.2 CC1=NC(N)=CS1 AC2762 [0,0,0,1,0,0|2,1,0]=4 40 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,0,0,1,0,0|2,0,0]=3 41 B7R1.2 CC1=NC=C(Cl)S1 AT15021 [0,0,0,1,0,0|2,1,0]=4 42 B7R1.2 CC1=NC=C(N)S1 D85841 [0,0,0,1,0,0|2,1,0]=4 43 B7R1.2 CC1=NN=C(Cl)O1 AT18769 [0,0,0,1,0,0|3,0,0]=4 44 B7R1.2 CC1=NN=C(I)O1 AT18781 [0,0,0,1,0,0|3,0,0]=4 45 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,0,0,1,0,0|3,0,0]=4 46 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,1,0,0|2,0,1]=4 47 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,1,0,0|1,0,2]=4 48 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,0|2,0,1]=4 50 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,1,0,0|2,0,1]=4 51 B7R1.2 O=C1C=C(O)CN1 F14818 [0,0,0,1,0,0|3,0,0]=4 52 B7R1.2 O=C1CCC(=S)N1 N13285 [0,0,0,1,0,0|2,0,0]=3 53 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,1,0,0|2,0,1]=4 54 B7R1.2 O=C1CNC(=O)S1 C15052 [0,0,0,1,0,0|2,1,0]=4 55 B7R1.2 O=C1NC(=S)CS1 D74680 [0,0,0,1,0,0|3,0,0]=4 56 B7R1.2 O=C1NC(O)=CS1 D73417 [0,0,0,1,0,0|3,0,0]=4 57 B7R1.2 S=C1CCC(=S)N1 N13284 [0,0,0,1,0,0|2,1,0]=4 58 B7R1.20 CC(=O)CC1CC1 N12620 [0,0,0,1,0,0|1,0,2]=4 59 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,0,0,0,1,0|1,0,0]=2 60 B5R0.5 CC(=O)[C@H](C)N 91522 [0,0,0,0,1,0|1,0,1]=3 61 B5R0.5 CC(C)C(=O)O A11457 [0,0,0,0,1,0|1,0,2]=4 62 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,0,0,0,1,0|1,0,2]=4 63 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,0,0,0,1,0|2,0,1]=4 64 B5R0.5 C[C@H](F)C(=O)O 36890 [0,0,0,0,1,0|2,0,1]=4 65 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,0,0,0,1,0|2,0,1]=4 66 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,0,0,0,1,0|2,0,1]=4 67 B5R0.5 [2H]C(=O)N(C)C D99052 [0,0,0,0,1,0|2,0,1]=4 68 B5R0.5 [2H]N(C)C(C)=O D99692 [0,0,0,0,1,0|2,0,0]=3 69 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,0,0,0,0,1|3,0,0]=4 70 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,0,0,0,0,1|2,0,0]=3 71 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,0,1|1,0,1]=3 72 B7R0.6 CC(=S)NCC(=O)O D92690 [0,0,0,0,0,1|3,0,0]=4 73 B4R0.1 C=C(Br)C=O AT26024 [2,0,0,0,0,0|1,0,0]=3 74 B4R0.1 C=C=C(C)C T72680 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.1 C=C[N+](=O)[O-] AT20025 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|1,0,0]=3 80 B6R0.1 C=CCC(=O)NO C91025 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.1 CCNC(=O)OC C16084 [1,1,0,0,0,0|1,0,1]=4 82 B6R0.1 CCOC(=N)CCl AC8745 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.1 CCOC(=S)SC AC9840 [1,1,0,0,0,0|0,1,1]=4 84 B6R0.1 COCC(=O)CCl D85993 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.1 COCC(=O)OC F53343 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.1 CONC(=O)CCl AT14830 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.3 C=C[C@H](N)C(=O)O 33549 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.3 C=C[C@H](N)C(=O)O 33604 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.3 C=C[C@H](N)C(=O)O F31266 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.4 C=C(C)CCCO 71061 [1,1,0,0,0,0|1,0,1]=4 93 B6R0.4 C=C\C=C/C(=O)O C74528 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.4 C=C\C=C\C(=O)O 35918 [1,1,0,0,0,0|2,0,0]=4 95 B6R0.4 CCONC(C)=O AT24904 [1,1,0,0,0,0|0,0,1]=3 96 B6R0.4 COCOC(C)=O D72003 [1,1,0,0,0,0|0,0,1]=3 97 B6R0.4 O=C(Cl)OCCF AT25498 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.5 CCO[P@@](C)(=O)O 88048 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.7 CC(=O)C(C)(F)F AT12473 [0,1,0,0,1,0|1,0,1]=4 100 B8R0.9 CC(=O)OC[C@@H](O)CO A10893 [0,1,0,0,0,1|1,0,1]=4 101 B8R0.5 CC(C)OC(=O)CCS FD10479 [0,2,0,0,0,0|0,0,2]=4 102 B8R0.5 CC(C)OC(=O)OCI D73860 [0,2,0,0,0,0|0,0,2]=4 103 B8R0.5 CCC[C@H](C)OC(C)=O 73904 [0,2,0,0,0,0|0,0,2]=4 104 B8R0.16 COC(=CC(C)=O)OC A50819 [0,2,0,0,0,0|1,0,1]=4 105 B8R0.19 COC(=O)CC(=O)CBr S11869 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.19 COC(=O)\C=C(/N)CF AC7444 [0,2,0,0,0,0|2,0,0]=4 107 B6R1.2 CC1=CN=CO1 C77581 [1,0,0,1,0,0|1,0,0]=3 108 B6R1.2 CC1=NC=CO1 O10838 [1,0,0,1,0,0|1,0,0]=3 109 B6R1.2 ClC1=NC=CO1 F20650 [1,0,0,1,0,0|2,0,0]=4 110 B6R1.2 O=C1CCON1 A11072 [1,0,0,1,0,0|2,0,0]=4 111 B6R1.2 SC1=NC=CO1 AT18533 [1,0,0,1,0,0|1,1,0]=4 112 B6R1.5 C[C@H]1CC(=O)N1 D72859 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.3 C=C1CCC(=O)CC1 57377 [0,0,0,1,0,1|1,0,0]=3 115 B8R1.3 CC1=CN=C(C)N=C1 C15366 [0,0,0,1,0,1|2,0,0]=4 116 B8R1.3 O=C1CCC(=O)NN1 D87745 [0,0,0,1,0,1|2,0,0]=4 117 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,1,0,1|2,0,0]=4 118 B8R1.51 CC1(C)CC(=O)CO1 P20320 [0,0,0,1,0,1|0,0,2]=4 119 B8R1.1 BrCC1=CC=C(Br)O1 55253 [0,1,0,1,0,0|1,0,1]=4 120 B8R1.1 CC1=CC(CN)=CO1 AT17525 [0,1,0,1,0,0|1,0,1]=4 121 B8R1.1 CC1=CC(CO)=CO1 AT17479 [0,1,0,1,0,0|1,0,1]=4 122 B8R1.1 CC1=CC(CO)=CS1 AT16765 [0,1,0,1,0,0|1,1,0]=4 123 B8R1.1 CC1=CN=C(C=O)O1 AT17128 [0,1,0,1,0,0|1,0,0]=3 124 B8R1.1 CC1=CN=C(CCl)O1 AT18576 [0,1,0,1,0,0|1,0,0]=3 125 B8R1.1 CC1=CN=C(CN)O1 P18975 [0,1,0,1,0,0|1,0,0]=3 126 B8R1.1 CC1=CN=C(CN)S1 32702 [0,1,0,1,0,0|1,1,0]=4 127 B8R1.1 CC1=CN=C(CO)N1 P12877 [0,1,0,1,0,0|2,0,0]=4 128 B8R1.1 CC1=CN=C(CO)O1 AT18512 [0,1,0,1,0,0|1,0,0]=3 129 B8R1.1 CC1=COC(CO)=C1 AT17124 [0,1,0,1,0,0|1,0,1]=4 130 B8R1.1 CC1=NC(CCl)=CN1 AT15569 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.1 CC1=NC(CN)=CN1 AT15472 [0,1,0,1,0,0|2,0,0]=4 132 B8R1.1 CC1=NC(CN)=CO1 C71257 [0,1,0,1,0,0|1,0,1]=4 133 B8R1.1 CC1=NC(CN)=CO1 D83900 [0,1,0,1,0,0|1,0,1]=4 134 B8R1.1 CC1=NC(CN)=CS1 D86402 [0,1,0,1,0,0|1,1,0]=4 135 B8R1.1 CC1=NC=C(CCl)O1 C77476 [0,1,0,1,0,0|1,0,0]=3 136 B8R1.1 CC1=NC=C(CCl)S1 AT15077 [0,1,0,1,0,0|1,1,0]=4 137 B8R1.1 CC1=NC=C(CO)N1 W10507 [0,1,0,1,0,0|2,0,0]=4 138 B8R1.1 CC1=NC=C(CO)O1 F12980 [0,1,0,1,0,0|1,0,0]=3 139 B8R1.1 CC1=NN=C(CBr)O1 AT18780 [0,1,0,1,0,0|2,0,0]=4 140 B8R1.1 N#CC1=CC(=O)CC1 F18198 [0,1,0,1,0,0|1,0,1]=4 141 B8R1.1 NCC1=CC=C(Br)O1 79914 [0,1,0,1,0,0|1,0,1]=4 142 B8R1.1 NCC1=CC=C(Br)O1 94512 [0,1,0,1,0,0|1,0,1]=4 143 B8R1.1 O=C1C=C[C@H](CO)O1 A51108 [0,1,0,1,0,0|0,0,2]=4 144 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,1,0,0|0,0,2]=4 145 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,1,0,1,0,0|2,0,0]=4 146 B8R1.4 O=C1C=CNC(=O)O1 C15625 [0,1,0,1,0,0|1,0,1]=4 147 B8R1.4 O=C1CSCC(=O)N1 AT12015 [0,1,0,1,0,0|2,0,0]=4 148 B8R1.18 CC1=C(C)OC(=O)N1 AT18454 [0,1,0,1,0,0|1,0,0]=3 149 B8R1.18 CC1=C(C)OC(Br)=N1 AT18457 [0,1,0,1,0,0|2,0,0]=4 150 B8R1.18 CC1=C(C)OC(S)=N1 AT18536 [0,1,0,1,0,0|1,1,0]=4 151 B8R1.18 CC1=CC(C)=C(S)S1 AT16553 [0,1,0,1,0,0|0,2,0]=4 152 B8R1.18 CC1=CC(I)=C(C)S1 CS2241 [0,1,0,1,0,0|1,1,0]=4 153 B8R1.18 CC1=CN(C)C(Br)=N1 71593 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,1,0,0|0,0,2]=4 155 B8R1.18 CC1CC(=O)OC1O S10278 [0,1,0,1,0,0|1,0,1]=4 156 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,1,0,1,0,0|2,0,0]=4 157 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,1,0,1,0,0|1,0,1]=4 159 B8R1.18 N[C@H]1CC(=O)NC1=O AT18952 [0,1,0,1,0,0|2,0,0]=4 160 B8R1.18 N[C@H]1CC(=O)NC1=O AT18959 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.18 N[C@H]1CC(=O)NC1=O AT18960 [0,1,0,1,0,0|2,0,0]=4 162 B8R1.34 CC(=O)C=C1CCC1 F20871 [0,1,0,1,0,0|1,0,1]=4 163 B8R1.34 CC(=O)C=C1COC1 CS1989 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.30 C=C1C[C@]1(N)C(=O)O C12297 [0,1,0,1,0,0|2,0,0]=4 165 B8R1.50 CC1=CC=C(C)N1N AT25958 [0,1,0,1,0,0|2,0,0]=4 166 B8R1.50 O=C1CCC(Br)=C1I 97935 [0,1,0,1,0,0|2,0,0]=4 167 B8R1.50 O=C1CCC(O)=C1F P19516 [0,1,0,1,0,0|2,0,0]=4 168 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,0,2|2,0,0]=4