0 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.2 CC1=CN=C(Cl)O1 AT18559 [0,0,0,0,0,0|3,0,1]=4 2 B7R1.2 CC1=NC=C(Br)O1 AT18670 [0,0,0,0,0,0|3,0,1]=4 3 B7R1.2 CC1=NN=C(Cl)O1 AT18769 [0,0,0,0,0,0|4,0,0]=4 4 B7R1.2 CC1=NN=C(I)O1 AT18781 [0,0,0,0,0,0|4,0,0]=4 5 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,0,0,0,0,0|3,0,1]=4 7 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,0,0,0,0,0|3,0,1]=4 8 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,0,0,0|2,0,1]=3 9 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,0,0,0,0,0|3,0,1]=4 10 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,0,0,0|3,0,1]=4 11 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,0,0,0|3,0,1]=4 12 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,0,0,0|2,0,1]=3 13 B7R1.2 O=C1C=C(O)CN1 F14818 [0,0,0,0,0,0|2,0,1]=3 14 B7R1.2 O=C1CCC(=S)N1 N13285 [0,0,0,0,0,0|1,1,0]=2 15 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,0,0,0|2,0,1]=3 16 B7R1.2 O=C1CNC(=O)S1 C15052 [0,0,0,0,0,0|1,1,0]=2 17 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,0,0,0,0,0|1,2,1]=4 18 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,0,0,0,0,0|2,1,1]=4 19 B7R1.2 O=C1NC(=S)CS1 D74680 [0,0,0,0,0,0|2,1,0]=3 20 B7R1.2 O=C1NC(O)=CS1 D73417 [0,0,0,0,0,0|2,0,2]=4 21 B7R1.2 O=C1NN=C(Cl)S1 AT18993 [0,0,0,0,0,0|3,1,0]=4 22 B7R1.2 S=C1CCC(=S)N1 N13284 [0,0,0,0,0,0|1,2,0]=3 23 B6R1.2 CC1=CN=CO1 C77581 [1,0,0,0,0,0|2,0,1]=4 24 B6R1.2 CC1=NC=CO1 O10838 [1,0,0,0,0,0|2,0,1]=4 25 B6R1.2 ClC1=NC=CO1 F20650 [1,0,0,0,0,0|2,0,1]=4 26 B6R1.2 O=C1CCON1 A11072 [1,0,0,0,0,0|2,0,0]=3 27 B6R1.2 O=C1CNCN1 C15062 [1,0,0,0,0,0|2,0,1]=4 28 B6R1.2 SC1=NC=CO1 AT18533 [1,0,0,0,0,0|1,1,1]=4 29 B8R1.1 CC1=CN=C(C=O)O1 AT17128 [0,1,0,0,0,0|2,0,1]=4 30 B8R1.1 CC[C@H]1CCC(=O)C1 W18649 [0,1,0,0,0,0|2,0,1]=4 31 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [0,1,0,0,0,0|2,0,1]=4 32 B8R1.1 N#CC1=CC(=O)CC1 F18198 [0,1,0,0,0,0|2,0,0]=3 33 B8R1.1 NC[C@H]1CNC(=O)O1 P12528 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.1 O=C1CC[C@H](CBr)O1 C12574 [0,1,0,0,0,0|1,0,1]=3 35 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [0,1,0,0,0,0|2,0,1]=4 36 B8R1.1 O=C1CC[C@H](CO)C1 D97067 [0,1,0,0,0,0|1,0,2]=4 37 B8R1.18 CC1=C(C)OC(=O)N1 AT18454 [0,1,0,0,0,0|2,0,1]=4 38 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,0,0,0|1,0,1]=3 39 B8R1.18 CC1CC(=O)OC1O S10278 [0,1,0,0,0,0|0,0,2]=3 40 B8R1.18 CC1NC(=O)CC1O 94943 [0,1,0,0,0,0|2,0,1]=4 41 B8R1.18 CN1NC(=O)NC1=O AT21268 [0,1,0,0,0,0|3,0,0]=4 42 B8R1.18 C[C@@H]1NC(=O)NC1=O A12693 [0,1,0,0,0,0|2,0,0]=3 43 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,1,0,0,0,0|1,0,0]=2 44 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,1,0,0,0,0|1,0,0]=2 45 B8R1.18 C[C@@H]1NC(=S)NC1=O W17250 [0,1,0,0,0,0|2,1,0]=4 46 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,1,0,0,0,0|2,0,0]=3 47 B8R1.18 C[C@@H]1SC(=O)NC1=O D73569 [0,1,0,0,0,0|2,0,0]=3 48 B8R1.18 N[C@H]1CC(=O)NC1=O AT18952 [0,1,0,0,0,0|1,0,0]=2 49 B8R1.18 N[C@H]1CC(=O)NC1=O AT18959 [0,1,0,0,0,0|1,0,0]=2 50 B8R1.18 N[C@H]1CC(=O)NC1=O AT18960 [0,1,0,0,0,0|1,0,0]=2 51 B8R1.18 N[C@H]1SC(=O)NC1=O W10077 [0,1,0,0,0,0|2,0,0]=3 52 B8R1.50 NN1C(=O)CNC1=O AT20204 [0,1,0,0,0,0|2,0,0]=3 53 B8R1.50 O=C1CCC(Br)=C1I 97935 [0,1,0,0,0,0|2,0,0]=3 54 B8R1.50 O=C1CCC(O)=C1F P19516 [0,1,0,0,0,0|1,0,1]=3 55 B8R1.50 O=C1OCC(O)=C1Br D75457 [0,1,0,0,0,0|2,0,1]=4 56 B8R1.51 O=C1CCS(=O)(=O)N1 AT12404 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.1 CCC(=O)N=C=S AT25941 [0,0,1,0,0,0|1,1,1]=4 58 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,1,0,0,0|3,0,0]=4 59 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,1,0,0,0|3,0,0]=4 60 B6R0.4 C=C\C=C/C(=O)O C74528 [0,0,1,0,0,0|1,0,2]=4 61 B6R0.4 C=C\C=C\C(=O)O 35918 [0,0,1,0,0,0|1,0,2]=4 62 B6R0.4 CC#CCC(=O)O AT21835 [0,0,1,0,0,0|1,0,2]=4 63 B6R0.4 CCNCC(=O)O T72729 [0,0,1,0,0,0|2,0,1]=4 64 B6R0.4 CNCCC(N)=O C78256 [0,0,1,0,0,0|3,0,0]=4 65 B6R0.4 NC(=O)CCCO AT20755 [0,0,1,0,0,0|1,0,2]=4 66 B6R0.4 NCCCC(=O)O T70552 [0,0,1,0,0,0|1,0,1]=3 67 B6R0.4 NCCCC(N)=O AC5898 [0,0,1,0,0,0|2,0,1]=4 68 B6R0.4 NOCCC(=O)O AT14539 [0,0,1,0,0,0|2,0,0]=3 69 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,1,0,0|2,0,1]=4 70 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,0,1,0|2,0,1]=4 71 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,0,1,0|2,0,1]=4 72 B8R1.3 C=C1CCC(=O)CC1 57377 [0,0,0,0,0,1|2,0,0]=3 73 B8R1.3 C[C@H]1CNC(=O)CO1 AT13719 [0,0,0,0,0,1|2,0,1]=4 74 B8R1.3 C[C@H]1CNC(=O)CO1 AT13722 [0,0,0,0,0,1|2,0,1]=4 75 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [0,0,0,0,0,1|2,0,1]=4 76 B8R1.3 O=C1C=CC(=O)N=N1 83325 [0,0,0,0,0,1|1,0,2]=4 77 B8R1.3 O=C1CCC(=O)NN1 D87745 [0,0,0,0,0,1|1,0,0]=2 78 B8R1.3 O=C1CCC(Br)CC1 C77503 [0,0,0,0,0,1|2,0,1]=4 79 B8R1.3 O=C1COC(=O)CN1 P10244 [0,0,0,0,0,1|1,0,0]=2 80 B8R1.4 CC1CCOS(=O)O1 A12529 [0,0,0,0,0,1|2,0,1]=4 81 B8R1.4 CN1CCCC(=O)C1 C14007 [0,0,0,0,0,1|3,0,0]=4 82 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,0,0,0,0,1|2,0,1]=4 83 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,0,0,0,0,1|2,0,1]=4 84 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,0,0,0,0,1|2,0,1]=4 85 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,0,0,0,0,1|2,0,1]=4 86 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,0,0,0,0,1|2,0,1]=4 87 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,0,0,0,0,1|2,0,0]=3 88 B8R1.4 O=C1C=CNC(=O)O1 C15625 [0,0,0,0,0,1|0,0,2]=3 89 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,0,0,0,0,1|1,0,2]=4 90 B8R1.4 O=C1CSCC(=O)N1 AT12015 [0,0,0,0,0,1|1,0,0]=2 91 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,0,0,0,0,1|2,0,1]=4 92 B8R1.4 O=C1NCNC(=O)N1 T72202 [0,0,0,0,0,1|2,0,0]=3 93 B5R0.1 CC#CC(C)=O AC8567 [1,0,1,0,0,0|1,0,1]=4 94 B5R0.1 CC(=O)CCBr D82681 [1,0,1,0,0,0|2,0,0]=4 95 B5R0.1 CNCC(C)=O 72642 [1,0,1,0,0,0|2,0,0]=4 96 B5R0.1 CONC(C)=O AT24901 [1,0,1,0,0,0|2,0,0]=4 97 B5R0.1 NCCC(=O)O T70551 [1,0,1,0,0,0|1,0,0]=3 98 B5R0.1 NCCC(N)=O AC6190 [1,0,1,0,0,0|2,0,0]=4 99 B5R0.1 NCC[P@H](=O)O S12399 [1,0,1,0,0,0|2,0,0]=4 100 B5R0.1 [2H]C(=O)OCC D98566 [1,0,1,0,0,0|1,0,1]=4 101 B5R0.3 CCC(=O)CCl AT22640 [1,0,1,0,0,0|1,0,1]=4 102 B5R1.1 C1=NCCO1 F18129 [2,0,0,0,0,0|1,0,1]=4 103 B5R1.1 C1=NNCC1 F12428 [2,0,0,0,0,0|2,0,0]=4 104 B5R1.1 C1CNOC1 F14141 [2,0,0,0,0,0|1,0,1]=4 105 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,1,1,0,0,0|2,0,0]=4 106 B7R0.3 CCC(=O)OCOC D72002 [0,1,1,0,0,0|0,0,2]=4 107 B7R0.3 COC(=O)\C=C\C=O D90666 [0,1,1,0,0,0|2,0,0]=4 108 B7R0.7 CCOC(=O)CCN F19878 [0,1,1,0,0,0|1,0,1]=4 109 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,1,1,0,0,0|1,0,1]=4 110 B7R0.7 CCSC(=O)OCI C77591 [0,1,1,0,0,0|1,0,1]=4 111 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,1,1,0,0,0|2,0,0]=4 112 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,1,1,0,0,0|2,0,0]=4 113 B7R0.4 C#CCNCC(=O)O AT20711 [0,1,1,0,0,0|1,0,1]=4 114 B7R0.4 C#CCOCC(=O)O AT18966 [0,1,1,0,0,0|1,0,1]=4 115 B7R0.4 C#CCSCC(=O)O AT18970 [0,1,1,0,0,0|1,0,1]=4 116 B7R0.4 C=CCOCC(=O)O D77063 [0,1,1,0,0,0|1,0,0]=3 117 B7R0.4 CC\C=C/CC(=O)O F18341 [0,1,1,0,0,0|1,0,1]=4 118 B7R0.4 NCCSCC(=O)O AT25571 [0,1,1,0,0,0|1,0,1]=4 119 B7R0.6 C=C(Br)CCC(=O)O C11119 [0,1,1,0,0,0|1,0,0]=3 120 B7R0.6 CC(=S)NCC(=O)O D92690 [0,1,1,0,0,0|1,1,0]=4 121 B7R1.4 C[C@H]1CCNC1=O C74322 [1,1,0,0,0,0|1,0,1]=4 122 B7R1.4 C[C@H]1CNCC1=O F13737 [1,1,0,0,0,0|2,0,0]=4 123 B7R1.4 C[C@H]1COCC1=O AT13358 [1,1,0,0,0,0|2,0,0]=4 124 B7R1.4 N[C@H]1CCOC1=O S11138 [1,1,0,0,0,0|0,0,1]=3 125 B7R1.4 O=C1CCCC1=O AC2232 [1,1,0,0,0,0|1,0,1]=4 126 B7R1.8 N#C[C@H]1CCC1=O 98576 [0,1,0,0,1,0|1,0,1]=4 127 B9R1.69 CC1=NN(C)C(=O)CC1 N16893 [0,1,0,0,0,1|2,0,0]=4 128 B9R1.2 COC1=CC(=O)CCC1 63648 [0,1,0,0,0,1|1,0,1]=4 129 B9R1.3 CN1C(=O)CCNC1=O D72759 [0,1,0,0,0,1|1,0,0]=3 130 B9R1.3 O=C1CCCC(O)=C1F P17611 [0,1,0,0,0,1|1,0,1]=4 131 B9R1.34 CC1CC(=O)NC(=O)C1 D73894 [0,1,0,0,0,1|1,0,0]=3 132 B9R1.66 O=C1CCCS(=O)(=O)C1 AT13044 [0,1,0,0,0,1|2,0,0]=4 133 B9R1.22 CC[C@@H]1NC(=O)OC1=O AC5827 [0,2,0,0,0,0|1,0,0]=3 134 B9R1.22 CC[C@@H]1NC(=O)OC1=O AC7387 [0,2,0,0,0,0|1,0,0]=3 135 B9R1.22 COC1=CC(=O)OC1=O AC6645 [0,2,0,0,0,0|0,0,2]=4 136 B9R1.22 O=C1N[C@@H](CCl)C(=O)O1 AC3946 [0,2,0,0,0,0|1,0,0]=3 137 B9R1.22 O=C1N[C@@H](CCl)C(=O)O1 AC7463 [0,2,0,0,0,0|1,0,0]=3 138 B9R1.35 CC(=O)N1CCC(=O)C1 C74751 [0,2,0,0,0,0|2,0,0]=4 139 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53665 [0,2,0,0,0,0|1,0,1]=4 140 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 W19722 [0,2,0,0,0,0|1,0,1]=4 141 B9R1.125 C[C@@]1(C=O)CCC(=O)N1 P15163 [0,2,0,0,0,0|1,0,1]=4 142 B9R1.132 CN1C(=O)CC[C@H]1C=O 94189 [0,2,0,0,0,0|1,0,1]=4 143 B9R1.132 CN1C(=O)CC[C@H]1C=O 94194 [0,2,0,0,0,0|1,0,1]=4 144 B9R1.37 CC1=C(Cl)C(=O)OC1=O F53489 [0,2,0,0,0,0|0,0,2]=4 145 B9R1.37 CN1C(=O)C[C@H](N)C1=O AT19101 [0,2,0,0,0,0|1,0,0]=3 146 B9R1.37 CN1C(=O)C[C@H](O)C1=O AT19102 [0,2,0,0,0,0|1,0,0]=3 147 B9R1.37 C[C@@H]1NC(=O)N(C)C1=O AT20207 [0,2,0,0,0,0|2,0,0]=4 148 B9R1.37 C[C@@H]1NC(=O)N(C)C1=O AT20209 [0,2,0,0,0,0|2,0,0]=4 149 B9R1.37 C[C@H]1C(=O)CC(=O)N1C CS3303 [0,2,0,0,0,0|2,0,0]=4 150 B9R1.37 C[C@H]1C(=O)OC(=O)N1C P20629 [0,2,0,0,0,0|1,0,0]=3 151 B9R1.37 [2H]C1=C([2H])C(=O)OC1=O D99444 [0,2,0,0,0,0|0,0,2]=4 152 B9R1.38 CC1(C)NC(=O)CC1=O 78084 [0,2,0,0,0,0|2,0,0]=4 153 B9R1.38 CC1(C)NC(=O)OC1=O AC6402 [0,2,0,0,0,0|1,0,0]=3 154 B9R1.27 CCN1C(=O)CNC1=O AT20208 [0,2,0,0,0,0|2,0,0]=4 155 B9R2.39 O=C1OC2CCC1C2 P17974 [0,0,0,1,0,1|1,0,1]=4 156 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,0,1,0,1,0|2,0,0]=4 157 B5R0.5 CC(=O)[C@H](C)N 91522 [0,0,1,0,1,0|1,0,1]=4 158 B5R0.5 [2H]N(C)C(C)=O D99692 [0,0,1,0,1,0|2,0,0]=4 159 B5R1.2 O=C1CNC1 D87722 [1,0,0,0,1,0|1,0,1]=4 160 B9R1.49 O=C1CCNC(=O)CC1 C91705 [0,0,0,0,0,2|1,0,0]=3