0 B6R0.1 C=C[C@@H](C)CCC T72328 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.1 CCNC(=O)OC C16084 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.1 CCOC(=N)CCl AC8745 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.1 CCOC(=S)SC AC9840 [0,0,0,0,0,0|1,1,1]=3 4 B6R0.1 COCC(=O)CCl D85993 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 COCC(=O)OC F53343 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 CONC(=O)CCl AT14830 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 O=C(CCCl)NO AC8818 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 C=C(C)CCC D91296 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.1 CC#CC(C)=O AC8567 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 CC(=O)CCBr D82681 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 CNCC(C)=O 72642 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 CONC(C)=O AT24901 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 CONC(N)=O AT24902 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.1 NCCC(=O)O T70551 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 NCCC(N)=O AC6190 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 [2H]C(=O)OCC D98566 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.2 C\C=C\CCN AT22492 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.3 C=C(CC)CBr C77504 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.3 C=C(CC)CC D90428 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.3 CCC(=O)CCl AT22640 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.3 CNC(=O)NN A50867 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.3 COC(=N)CCl H10399 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.3 C\C(=C/I)CO E70219 [1,0,0,0,0,0|3,0,0]=4 24 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,1,0,0,0,0|1,0,1]=3 25 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.3 CCC(=O)OCOC D72002 [0,1,0,0,0,0|0,0,2]=3 28 B7R0.3 CCCNC(=O)CN C78397 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.3 CCONC(=O)CN AT14835 [0,1,0,0,0,0|1,0,1]=3 30 B7R0.3 CNC(=O)NCCO AT23083 [0,1,0,0,0,0|2,0,1]=4 31 B7R0.3 CNC(=O)OCCO AT13707 [0,1,0,0,0,0|1,0,1]=3 32 B7R0.3 CNOCC(=O)OC AT14517 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.3 COC(=O)CCCN 32601 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.3 COC(=O)NCCN AT13709 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 CCOC(=N)C(C)C W12825 [0,1,0,0,0,0|1,0,2]=4 37 B7R0.5 CN(C)C(=O)OCCl C77477 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.7 C=CCC(=O)CC=C 89933 [0,1,0,0,0,0|1,0,2]=4 39 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.7 CCOC(=O)CCN F19878 [0,1,0,0,0,0|0,0,2]=3 41 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,1,0,0,0,0|0,0,0]=1 42 B7R0.7 CCSC(=O)OCI C77591 [0,1,0,0,0,0|1,0,2]=4 43 B7R0.10 C=C(CC)C(=O)OC 82635 [0,1,0,0,0,0|2,0,1]=4 44 B7R0.11 C=CC(C)(C)CCC T70796 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.11 CCOC(C)(C)C=O F20263 [0,1,0,0,0,0|2,0,1]=4 46 B7R1.2 CC1=CC=C(S)S1 AT16550 [0,0,0,1,0,0|0,2,1]=4 47 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,0,0,1,0,0|2,0,1]=4 48 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,0,0,1,0,0|2,0,1]=4 50 B7R1.2 CN1C=CC(N)=C1 77871 [0,0,0,1,0,0|3,0,0]=4 51 B7R1.2 CN1C=NC(=O)N1 AT21263 [0,0,0,1,0,0|3,0,0]=4 52 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,0,0,1,0,0|2,0,1]=4 54 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,1,0,0|1,0,1]=3 55 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,0,0,1,0,0|2,0,1]=4 56 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,0|2,0,1]=4 57 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,0|2,0,1]=4 58 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,0,0,1,0,0|2,0,0]=3 59 B7R1.3 ClC1=CCCCC1 FD10699 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,0,0,1,0,0|2,0,1]=4 61 B7R1.3 O=C1C=NCN=C1 36727 [0,0,0,1,0,0|3,0,0]=4 62 B7R1.4 C[C@H]1CCNC1=O C74322 [0,0,0,1,0,0|1,0,2]=4 63 B7R1.4 N[C@H]1CCOC1=O S11138 [0,0,0,1,0,0|1,0,1]=3 64 B7R1.4 O=C1CCCC1=O AC2232 [0,0,0,1,0,0|2,0,0]=3 65 B7R1.22 CCC(=O)C1CC1 P11281 [0,0,0,1,0,0|1,0,2]=4 66 B7R1.22 NCC(=O)C1CC1 C77542 [0,0,0,1,0,0|2,0,1]=4 67 B4R0.1 C=C(Br)CN 94099 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 C=C(Br)CN AC8267 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.1 C=C(Cl)CI AT26028 [2,0,0,0,0,0|2,0,0]=4 70 B4R0.1 C=C=C(C)C T72680 [2,0,0,0,0,0|1,0,1]=4 71 B4R0.1 C=C[N+](=O)[O-] AT20025 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.1 CC(=O)CN D87844 [2,0,0,0,0,0|1,0,1]=4 73 B4R0.1 CC[13C](=O)O D99417 [2,0,0,0,0,0|1,0,0]=3 74 B4R0.1 NCC(N)=O FD21645 [2,0,0,0,0,0|2,0,0]=4 75 B4R0.1 [15NH2]CC(=O)O 41444 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.1 [2H]C(=O)NC D99232 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 [2H]C(=O)OC D99666 [2,0,0,0,0,0|1,0,0]=3 78 B4R0.2 C=C=CCC T72673 [2,0,0,0,0,0|0,0,1]=3 79 B4R0.2 C=CCCI C77576 [2,0,0,0,0,0|1,0,1]=4 80 B4R0.2 C=CCCN AT25938 [2,0,0,0,0,0|1,0,1]=4 81 B4R0.2 CC\C=C\Br F11593 [2,0,0,0,0,0|1,0,0]=3 82 B6R0.3 C=C(CC)C(=O)O 81925 [1,1,0,0,0,0|2,0,0]=4 83 B6R0.3 CC[C@H](S)C(=O)O F11548 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.4 C=C(C)CCCO 71061 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.4 CCNCC(=O)O T72729 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.4 CCONC(C)=O AT24904 [1,1,0,0,0,0|0,0,1]=3 87 B6R0.4 CNCCC(N)=O C78256 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.4 COCOC(C)=O D72003 [1,1,0,0,0,0|0,0,1]=3 89 B6R0.4 NC(=O)CCCO AT20755 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.4 NCCCC(=O)O T70552 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.4 NCCCC(N)=O AC5898 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.4 O=C(Cl)OCCF AT25498 [1,1,0,0,0,0|1,0,0]=3 93 B6R0.5 CCOS(=O)(=O)O 44479 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.5 CCOS(=O)(=O)[O-] D78454 [1,1,0,0,0,0|2,0,0]=4 95 B6R0.5 CCO[P@@](C)(=O)O 88048 [1,1,0,0,0,0|1,0,1]=4 96 B6R0.6 C=CCSCCN AT25545 [1,1,0,0,0,0|0,1,1]=4 97 B6R0.6 CCO\C=C\C=O F18326 [1,1,0,0,0,0|0,0,0]=2 98 B6R0.6 C\C=C/CCCCl T71143 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.8 C=CS(=O)(=O)NC AT20641 [1,1,0,0,0,0|2,0,0]=4 100 B8R0.5 CC(C)OC(=O)CCS FD10479 [0,2,0,0,0,0|0,0,2]=4 101 B8R0.5 CC(C)OC(=O)OCI D73860 [0,2,0,0,0,0|1,0,1]=4 102 B8R0.5 CCOC(=O)C[C@H](C)N H11544 [0,2,0,0,0,0|0,0,2]=4 103 B8R0.5 CCOC(=O)C[S+](C)C AT26589 [0,2,0,0,0,0|0,0,2]=4 104 B8R0.1 CCOC(=O)NCCN AT13715 [0,2,0,0,0,0|0,0,2]=4 105 B8R0.1 CCOC(=O)\C=C\CN 86087 [0,2,0,0,0,0|0,0,0]=2 106 B8R0.3 C#C[C@@H](O)C(=O)OCC T71981 [0,2,0,0,0,0|0,0,2]=4 107 B8R0.3 C=C(CC)C(=O)OCC 97591 [0,2,0,0,0,0|0,0,0]=2 108 B8R0.3 C=C(CCl)C(=O)OCC T70430 [0,2,0,0,0,0|0,0,0]=2 109 B8R0.3 CCOC(=O)[C@@H](C)CN A10614 [0,2,0,0,0,0|0,0,2]=4 110 B8R0.3 CCOC(=O)[C@@H](C)CO AB7220 [0,2,0,0,0,0|0,0,2]=4 111 B8R0.3 CCOC(=O)[C@@H](Cl)C=N L10141 [0,2,0,0,0,0|0,0,1]=3 112 B8R0.3 CCOC(=O)[C@H](C)NC D87311 [0,2,0,0,0,0|0,0,2]=4 113 B8R0.3 CCOC(=O)[C@H](C)OC 90999 [0,2,0,0,0,0|0,0,2]=4 114 B8R0.3 CCOC(=O)\C(Cl)=N\C AC2255 [0,2,0,0,0,0|0,0,1]=3 115 B8R0.6 C=CC(=O)NCCCO C77634 [0,2,0,0,0,0|1,0,0]=3 116 B8R0.6 CNC(=O)OCCCN AT13711 [0,2,0,0,0,0|1,0,1]=4 117 B8R0.8 C=C(C)C(=O)OCCBr T70933 [0,2,0,0,0,0|0,0,0]=2 118 B8R0.9 C=CC(=O)NC[C@H](C)O AC9846 [0,2,0,0,0,0|1,0,0]=3 119 B8R0.25 C=CCOS(=O)(=O)C=C A11314 [0,2,0,0,0,0|1,0,1]=4 120 B8R0.14 [2H]C([2H])([2H])C(=O)OCC D97996 [0,2,0,0,0,0|1,0,1]=4 121 B6R1.5 C[C@H]1CC(=O)N1 D72859 [1,0,0,1,0,0|1,0,1]=4 122 B6R1.1 C1=COCCO1 T71041 [1,0,0,1,0,0|1,0,0]=3 123 B8R1.1 BrCC1=CC=C(Br)O1 55253 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.1 CC1=CN=C(C=O)O1 AT17128 [0,1,0,1,0,0|1,0,1]=4 125 B8R1.1 CCC1=CC=C(S)S1 AT16555 [0,1,0,1,0,0|0,2,0]=4 126 B8R1.1 CCN1C=CC(Br)=N1 AT15804 [0,1,0,1,0,0|2,0,0]=4 127 B8R1.1 CCN1C=CC(Cl)=N1 E72194 [0,1,0,1,0,0|2,0,0]=4 128 B8R1.1 CCN1C=CC(O)=N1 AT14005 [0,1,0,1,0,0|1,0,1]=4 129 B8R1.1 NCC1=CC=C(Br)O1 79914 [0,1,0,1,0,0|1,0,1]=4 130 B8R1.1 NCC1=CC=C(Br)O1 94512 [0,1,0,1,0,0|1,0,1]=4 131 B8R1.1 NC[C@H]1CNC(=O)O1 P12528 [0,1,0,1,0,0|1,0,1]=4 132 B8R1.1 O=C1C=C[C@H](CO)O1 A51108 [0,1,0,1,0,0|0,0,0]=2 133 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,1,0,0|0,0,2]=4 134 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,1,0,1,0,0|1,0,0]=3 135 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,1,0,1,0,0|1,0,0]=3 136 B8R1.4 O=C1C=CNC(=O)O1 C15625 [0,1,0,1,0,0|1,0,1]=4 137 B8R1.18 CC1=C(C)OC(=O)N1 AT18454 [0,1,0,1,0,0|0,0,2]=4 138 B8R1.18 CC1=CC(=O)NN1C AT14000 [0,1,0,1,0,0|2,0,0]=4 139 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,1,0,0|0,0,2]=4 140 B8R1.18 C[C@@H]1NC(=O)NC1=O A12693 [0,1,0,1,0,0|2,0,0]=4 141 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,1,0,1,0,0|2,0,0]=4 142 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,1,0,1,0,0|2,0,0]=4 143 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,1,0,1,0,0|1,0,0]=3 144 B8R1.18 C[C@@H]1SC(=O)NC1=O D73569 [0,1,0,1,0,0|1,1,0]=4 145 B8R1.2 OCC1=CCCCO1 S11090 [0,1,0,1,0,0|0,0,2]=4 146 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,1,0,1,0,0|1,0,1]=4 147 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,1,0,1,0,0|1,0,1]=4 148 B8R1.5 C=C1CCCNC1=O D80229 [0,1,0,1,0,0|1,0,0]=3 149 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,1,0,1,0,0|0,0,2]=4 150 B8R1.5 O=C1CCCC=C1I 62778 [0,1,0,1,0,0|1,0,0]=3 151 B8R1.5 O=C1NCCNC1=O AT12017 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.5 O=C1OCCC=C1Br AC2797 [0,1,0,1,0,0|0,0,0]=2 153 B8R1.50 O=C1OCC(O)=C1Br D75457 [0,1,0,1,0,0|1,0,1]=4 154 B8R1.37 CCOC(=O)[C@@H]1CO1 A10023 [0,1,0,1,0,0|0,0,2]=4 155 B8R1.11 CCN1C=CN=C1C F16031 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.11 CCN1C=CN=C1N AT15605 [0,1,0,1,0,0|2,0,0]=4 157 B8R1.11 CCN1N=CC=C1Br F17300 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.11 CCN1N=CC=C1Cl AT15849 [0,1,0,1,0,0|2,0,0]=4 159 B8R1.11 CCN1N=CC=C1O AT14056 [0,1,0,1,0,0|1,0,1]=4