0 B4R0.1 C=C(Br)C#N F17475 [0,0,0,0,0,0|1,0,1]=2 1 B4R0.1 C=C(Br)C=O AT26024 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C=C(Br)CN 94099 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.1 C=C(Br)CN AC8267 [0,0,0,0,0,0|1,0,3]=4 4 B4R0.1 C=C(Cl)CI AT26028 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 C=C=C(C)C T72680 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 C=C[N+](=O)[O-] AT20025 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CC(=O)CN D87844 [0,0,0,0,0,0|0,0,2]=2 8 B4R0.1 CC(C)CN T72053 [0,0,0,0,0,0|1,0,3]=4 9 B4R0.1 CC[13C](=O)O D99417 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 CC[C@H](C)N 90231 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 CC[C@H](C)N N12286 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 CC[C@H](C)N N12342 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.1 C[C@H](O)C#N 12324 [0,0,0,0,0,0|0,0,2]=2 14 B4R0.1 C[C@H](S)CO AC8877 [0,0,0,0,0,0|1,1,2]=4 15 B4R0.1 C[C@H](S)CS T72965 [0,0,0,0,0,0|1,1,2]=4 16 B4R0.1 N=C(N)CF AT24452 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 NCC(N)=O FD21645 [0,0,0,0,0,0|1,0,2]=3 18 B4R0.1 [15NH2]CC(=O)O 41444 [0,0,0,0,0,0|1,0,2]=3 19 B4R0.1 [2H]C(=C)C#N D97999 [0,0,0,0,0,0|1,0,1]=2 20 B4R0.1 [2H]C(=O)NC D99232 [0,0,0,0,0,0|3,0,0]=3 21 B4R0.1 [2H]C(=O)OC D99666 [0,0,0,0,0,0|3,0,0]=3 22 B4R0.1 [2H]OC(C)C D98571 [0,0,0,0,0,0|3,0,1]=4 23 B3R0.1 CC#CI T72724 [1,0,0,0,0,0|1,0,1]=3 24 B3R0.1 CCCN T71779 [1,0,0,0,0,0|0,0,3]=4 25 B3R0.1 [2H]OC=O D99054 [1,0,0,0,0,0|2,0,0]=3 26 B3R0.1 [2H]OCC D99756 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.2 CC(=N)N T70291 [1,0,0,0,0,0|1,0,1]=3 28 B3R0.2 CC(=O)O 41449 [1,0,0,0,0,0|1,0,0]=2 29 B3R0.2 CC(=O)[O-] D76174 [1,0,0,0,0,0|1,0,0]=2 30 B3R0.2 CC(=O)[O-] F20820 [1,0,0,0,0,0|1,0,0]=2 31 B3R0.2 CC(=O)[O-] T72577 [1,0,0,0,0,0|1,0,0]=2 32 B3R0.2 CC(C)N T72805 [1,0,0,0,0,0|1,0,2]=4 33 B3R0.2 CC([15NH2])=O 41452 [1,0,0,0,0,0|0,0,1]=2 34 B3R0.2 C[13C](=O)[O-] D99050 [1,0,0,0,0,0|1,0,0]=2 35 B3R0.2 C[S@@](N)=O A10759 [1,0,0,0,0,0|1,0,1]=3 36 B3R0.2 N=C(N)N T72005 [1,0,0,0,0,0|2,0,1]=4 37 B3R0.2 N[13C](N)=O 41441 [1,0,0,0,0,0|1,0,1]=3 38 B3R0.2 O=C([O-])[O-] H11985 [1,0,0,0,0,0|2,0,0]=3 39 B3R0.2 O=[15N+]([O-])[O-] 41462 [1,0,0,0,0,0|3,0,0]=4 40 B3R0.2 O=[15N+]([O-])[O-] 41468 [1,0,0,0,0,0|3,0,0]=4 41 B3R0.2 [2H]C(=O)O T73068 [1,0,0,0,0,0|2,0,0]=3 42 B3R0.2 [2H]C(=O)[O-] D97993 [1,0,0,0,0,0|2,0,0]=3 43 B3R0.2 [2H]C(N)=O D97871 [1,0,0,0,0,0|1,0,1]=3 44 B3R0.2 [2H]N(C)C D98629 [1,0,0,0,0,0|2,0,1]=4 45 B3R0.2 [2H][C@@H](C)I D98644 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.1 C#CC[C@H](C)N AT12968 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.1 C=C(C)CCC D91296 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.1 C=CCC(=C)C T72918 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.1 CC#CC(C)=O AC8567 [0,1,0,0,0,0|1,0,0]=2 50 B5R0.1 CC(=O)CCBr D82681 [0,1,0,0,0,0|1,0,1]=3 51 B5R0.1 CNCC(C)=O 72642 [0,1,0,0,0,0|0,0,2]=3 52 B5R0.1 CONC(C)=O AT24901 [0,1,0,0,0,0|2,0,0]=3 53 B5R0.1 CONC(N)=O AT24902 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.1 C[C@H](N)CC#N N14213 [0,1,0,0,0,0|1,0,1]=3 55 B5R0.1 C[S@](=O)CCN AT24516 [0,1,0,0,0,0|1,0,2]=4 56 B5R0.1 C[S@](=O)CCN AT24517 [0,1,0,0,0,0|1,0,2]=4 57 B5R0.1 C[S@](=O)CCO E72546 [0,1,0,0,0,0|2,0,1]=4 58 B5R0.1 C\C(I)=C/CI AC6903 [0,1,0,0,0,0|2,0,1]=4 59 B5R0.1 N#CCC(=O)Cl 79959 [0,1,0,0,0,0|1,0,0]=2 60 B5R0.1 NCCC(=O)O T70551 [0,1,0,0,0,0|1,0,2]=4 61 B5R0.1 NCCC(N)=O AC6190 [0,1,0,0,0,0|1,0,2]=4 62 B5R0.1 [2H]C(=O)OCC D98566 [0,1,0,0,0,0|2,0,1]=4 63 B5R0.3 C#C[C@@H](C)CC W11641 [0,1,0,0,0,0|2,0,1]=4 64 B5R0.3 C#C[C@@H](N)CO F30984 [0,1,0,0,0,0|2,0,1]=4 65 B5R0.3 C=C(CC)CBr C77504 [0,1,0,0,0,0|2,0,1]=4 66 B5R0.3 C=C(CC)CC D90428 [0,1,0,0,0,0|2,0,1]=4 67 B5R0.3 C=C(SC)SC T70983 [0,1,0,0,0,0|3,0,0]=4 68 B5R0.3 CCC(=O)CCl AT22640 [0,1,0,0,0,0|1,0,1]=3 69 B5R0.3 CC[C@H](N)C#N AT12684 [0,1,0,0,0,0|1,0,1]=3 70 B5R0.3 CC[C@H](N)C#N AT12685 [0,1,0,0,0,0|1,0,1]=3 71 B5R0.3 CC[C@H](N)C#N N14345 [0,1,0,0,0,0|1,0,1]=3 72 B5R0.3 CN(C=O)C=O A11155 [0,1,0,0,0,0|2,0,1]=4 73 B5R0.3 CNC(=O)NN A50867 [0,1,0,0,0,0|1,0,1]=3 74 B5R0.3 CN[C@@H](C)C#N AT19980 [0,1,0,0,0,0|1,0,1]=3 75 B5R0.3 COC(=N)CCl H10399 [0,1,0,0,0,0|2,0,1]=4 76 B5R0.3 CSC(=N)NN H11081 [0,1,0,0,0,0|2,0,1]=4 77 B5R0.3 C\C(=C/I)CO E70219 [0,1,0,0,0,0|1,0,2]=4 78 B5R0.4 [2H][BH3-]([2H])([2H])C#N D98121 [0,1,0,0,0,0|3,0,0]=4 79 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,1,0,0,0,0|2,0,1]=4 80 B5R0.5 CC(=O)[C@H](C)N 91522 [0,1,0,0,0,0|0,0,2]=3 81 B5R0.5 CC(C)C(=O)O A11457 [0,1,0,0,0,0|2,0,1]=4 82 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,1,0,0,0,0|2,0,1]=4 83 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,1,0,0,0,0|2,0,1]=4 84 B5R0.5 C[C@H](F)C(=O)O 36890 [0,1,0,0,0,0|2,0,1]=4 85 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,1,0,0,0,0|1,0,2]=4 86 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,1,0,0,0,0|1,0,2]=4 87 B5R0.5 [2H]C(=O)N(C)C D99052 [0,1,0,0,0,0|3,0,0]=4 88 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,1,0,0,0,0|3,0,0]=4 89 B5R0.5 [2H]N(C)C(C)=O D99692 [0,1,0,0,0,0|2,0,0]=3 90 B5R1.2 O=C1CNC1 D87722 [0,0,0,1,0,0|0,0,2]=3 91 B2R0.1 CCN T72544 [2,0,0,0,0,0|0,0,2]=4 92 B2R0.1 CNC 44403 [2,0,0,0,0,0|1,0,1]=4 93 B2R0.1 CON F16476 [2,0,0,0,0,0|1,0,1]=4 94 B2R0.1 N#[13C][K] AT25919 [2,0,0,0,0,0|1,0,0]=3 95 B2R0.1 O=[15N][O-] 41396 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.2 C#CCSC AT19944 [1,1,0,0,0,0|1,0,1]=4 97 B4R0.2 C=C=CCC T72673 [1,1,0,0,0,0|1,0,1]=4 98 B4R0.2 CC#CCN AT19966 [1,1,0,0,0,0|0,0,2]=4 99 B4R0.2 CC\C=C\Br F11593 [1,1,0,0,0,0|1,0,1]=4 100 B4R0.2 O=C\C=N/O F18478 [1,1,0,0,0,0|0,0,2]=4 101 B4R0.2 O=C\C=N\O F18186 [1,1,0,0,0,0|0,0,2]=4 102 B4R0.3 CP(C)(=O)Cl AT21855 [1,1,0,0,0,0|1,0,1]=4 103 B4R0.3 CS(=O)(=O)[O-] A51091 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.1 C=CCC(=O)NO C91025 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.1 CCC(=O)N=C=S AT25941 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.1 CCNC(=O)OC C16084 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.1 CC[C@H](O)CC#N A50899 [0,2,0,0,0,0|0,0,2]=4 108 B6R0.1 COCC(=O)CCl D85993 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.1 COCC(=O)OC F53343 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.1 COC[C@H](C)C#N C77646 [0,2,0,0,0,0|0,0,2]=4 111 B6R0.1 COC[C@H](N)C#N AT12993 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.1 CONC(=O)CCl AT14830 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.1 O=C(CCCl)NO AC8818 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,2,0,0,0,0|0,0,2]=4 115 B6R0.3 C=CC(=O)C(C)C C77506 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,2,0,0,0,0|1,0,1]=4 117 B6R0.3 CCC(=O)C(N)=S 94003 [0,2,0,0,0,0|0,0,2]=4 118 B6R0.3 CN(C)C(=O)CS AT25548 [0,2,0,0,0,0|1,0,1]=4 119 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,2,0,0,0,0|0,0,1]=3 120 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.3 [2H]C([2H])=C([2H])C#N D98365 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.4 CC#CCC(=O)O AT21835 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.4 CCONC(C)=O AT24904 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.4 COCOC(C)=O D72003 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.4 C[C@H](O)CCC#N F51113 [0,2,0,0,0,0|0,0,2]=4 127 B6R0.5 N#CCS(=O)(=O)F AT23189 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.5 N#CCS(N)(=O)=O AT20639 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.8 CC[C@](C)(N)C#N 20939 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.8 CNC(C)(C)C#N F13452 [0,2,0,0,0,0|1,0,1]=4 131 B6R0.8 COC(C)(C)C#N AT24380 [0,2,0,0,0,0|0,0,2]=4 132 B6R0.9 CC[C@H](C#N)C=O 81909 [0,2,0,0,0,0|0,0,1]=3 133 B6R0.7 CC(=O)C(C)(F)F AT12473 [0,2,0,0,0,0|1,0,1]=4 134 B6R1.2 O=C1CCON1 A11072 [0,1,0,1,0,0|2,0,0]=4 135 B6R1.2 O=C1CNCN1 C15062 [0,1,0,1,0,0|0,0,2]=4 136 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,1,0,1,0,0|1,0,1]=4 137 B6R1.5 NC1CC(=O)C1 D78737 [0,1,0,1,0,0|0,0,2]=4 138 B6R1.8 CC1CC1C#N C77546 [0,1,0,1,0,0|1,0,1]=4 139 B6R1.6 N#CC1CSC1 56781 [0,1,0,1,0,0|0,1,1]=4 140 B6R1.6 N#C[C@@H]1CCN1 P14909 [0,1,0,1,0,0|1,0,1]=4 141 B6R1.7 CC1(C#N)CC1 94087 [0,1,0,1,0,0|1,0,1]=4