0 B8R1.50 CC1=C(Br)C(N)=NO1 SBB005510 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.50 CC1=C(C)C(=O)NC1 SBB055792 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.50 CC1=C(C)C(N)=NO1 SBB059728 [0,0,0,0,0,0|3,0,0]=3 3 B8R1.50 CC1=C(Cl)C(N)=NN1 SBB020537 [0,0,0,0,0,0|4,0,0]=4 4 B8R1.50 CC1=NNC(C)=C1Br SBB000189 [0,0,0,0,0,0|4,0,0]=4 5 B8R1.50 CC1=NNC(C)=C1C SBB047376 [0,0,0,0,0,0|4,0,0]=4 6 B8R1.50 CC1=NNC(C)=C1Cl SBB000063 [0,0,0,0,0,0|4,0,0]=4 7 B8R1.50 CC1=NNC(C)=C1I SBB025983 [0,0,0,0,0,0|4,0,0]=4 8 B8R1.50 CC1=NNC(C)=C1N SBB007105 [0,0,0,0,0,0|4,0,0]=4 9 B8R1.50 CC1=NNC(N)=C1Br SBB017332 [0,0,0,0,0,0|4,0,0]=4 10 B8R1.50 CC1=NNC(N)=C1Br SBB028151 [0,0,0,0,0,0|4,0,0]=4 11 B8R1.50 CC1=NOC(C)=C1Br SBB003784 [0,0,0,0,0,0|3,0,0]=3 12 B8R1.50 CC1=NOC(C)=C1I SBB054430 [0,0,0,0,0,0|3,0,0]=3 13 B8R1.50 CC1=NOC(C)=C1N SBB005896 [0,0,0,0,0,0|3,0,0]=3 14 B8R1.50 CC1=NOC(N)=C1Br SBB074393 [0,0,0,0,0,0|4,0,0]=4 15 B8R1.50 CC1=NOC(N)=C1C SBB028192 [0,0,0,0,0,0|4,0,0]=4 16 B8R1.50 CC1C(=O)CCC1=O SBB060744 [0,0,0,0,0,0|3,0,1]=4 17 B8R1.50 CN1C(=O)CN=C1S SBB032287 [0,0,0,0,0,0|4,0,0]=4 18 B8R1.50 CN1C(=O)CNC1=S SBB046300 [0,0,0,0,0,0|4,0,0]=4 19 B8R1.50 CN1C(=O)CSC1=S SBB023537 [0,0,0,0,0,0|3,1,0]=4 20 B8R1.50 N1N=C(N)C(Cl)=C1C SBB059499 [0,0,0,0,0,0|4,0,0]=4 21 B8R1.50 NN1C(=O)CSC1=S SBB000101 [0,0,0,0,0,0|3,1,0]=4 22 B8R1.50 O=C1CCC(=O)N1Br SBB007826 [0,0,0,0,0,0|4,0,0]=4 23 B8R1.50 O=C1CCC(=O)N1Cl SBB058749 [0,0,0,0,0,0|4,0,0]=4 24 B8R1.50 O=C1CCC(=O)N1I SBB056268 [0,0,0,0,0,0|4,0,0]=4 25 B8R1.50 O=C1COC(=O)C1Cl SBB059534 [0,0,0,0,0,0|2,0,1]=3 26 B8R1.50 [NH3+]C1=C(N)C(=O)NN1 SBB057738 [0,0,0,0,0,0|4,0,0]=4 27 B7R1.2 CC1=CC(=O)NO1 SBB055813 [1,0,0,0,0,0|1,0,0]=2 28 B7R1.2 CC1=CC(C)=NN1 SBB004377 [1,0,0,0,0,0|3,0,0]=4 29 B7R1.2 CC1=CC(C)=NO1 SBB042637 [1,0,0,0,0,0|2,0,0]=3 30 B7R1.2 CC1=CC(N)=NO1 SBB005553 [1,0,0,0,0,0|2,0,0]=3 31 B7R1.2 CC1=CNC(C)=C1 SBB059454 [1,0,0,0,0,0|2,0,1]=4 32 B7R1.2 CC1=NNC(N)=C1 SBB004375 [1,0,0,0,0,0|3,0,0]=4 33 B7R1.2 CC1=NOC(N)=C1 SBB006539 [1,0,0,0,0,0|3,0,0]=4 34 B7R1.2 CC1=NSC(N)=C1 SBB004066 [1,0,0,0,0,0|3,0,0]=4 35 B7R1.2 N1N=C(C)CC1=O SBB004372 [1,0,0,0,0,0|2,0,1]=4 36 B7R1.2 N=C1/SCC(=O)N1 SBB004297 [1,0,0,0,0,0|2,1,0]=4 37 B7R1.2 NC1=CC(=O)NO1 SBB303237 [1,0,0,0,0,0|2,0,0]=3 38 B7R1.2 NC1=NC(=O)CS1 SBB051924 [1,0,0,0,0,0|2,1,0]=4 39 B7R1.2 O=C1C=C(O)CO1 SBB056227 [1,0,0,0,0,0|1,0,1]=3 40 B7R1.2 O=C1CCC(=O)N1 SBB040866 [1,0,0,0,0,0|3,0,0]=4 41 B7R1.2 O=C1CCC(=O)O1 SBB040819 [1,0,0,0,0,0|3,0,0]=4 42 B7R1.2 O=C1CNC(=S)N1 SBB056249 [1,0,0,0,0,0|3,0,0]=4 43 B7R1.2 O=C1CNC(=S)S1 SBB035894 [1,0,0,0,0,0|3,0,0]=4 44 B7R1.2 O=C1COC(=O)C1 SBB008561 [1,0,0,0,0,0|1,0,1]=3 45 B7R1.2 O=C1CSC(=O)N1 SBB000047 [1,0,0,0,0,0|2,1,0]=4 46 B7R1.2 O=C1CSC(=S)N1 SBB000066 [1,0,0,0,0,0|2,1,0]=4 47 B7R1.2 O=C1CSC(S)=N1 SBB042652 [1,0,0,0,0,0|2,1,0]=4 48 B7R1.4 CC1=NNC=C1Br SBB003957 [1,0,0,0,0,0|3,0,0]=4 49 B7R1.4 CC1=NNC=C1Cl SBB022182 [1,0,0,0,0,0|3,0,0]=4 50 B7R1.4 CC1=NNC=C1I SBB073954 [1,0,0,0,0,0|3,0,0]=4 51 B7R1.4 CC1=NNC=C1N SBB009508 [1,0,0,0,0,0|3,0,0]=4 52 B9R1.27 CC1=NOC(C)=C1C=O SBB047372 [0,1,0,0,0,0|2,0,1]=4 53 B9R1.27 CC1=NOC(C)=C1CCl SBB004107 [0,1,0,0,0,0|3,0,0]=4 54 B9R1.27 CC1=NOC(C)=C1CN SBB046717 [0,1,0,0,0,0|3,0,0]=4 55 B9R1.37 CC1=C(O)C(=O)C(C)O1 SBB058632 [0,1,0,0,0,0|0,0,0]=1 56 B7R0.3 CCOCC(=O)NN SBB080108 [0,0,1,0,0,0|2,0,1]=4 57 B7R0.10 COC(=O)C(Cl)C=O SBB072103 [0,0,1,0,0,0|2,0,1]=4 58 B7R0.16 CC(=O)C(Cl)C(C)=O SBB058797 [0,0,1,0,0,0|1,0,2]=4 59 B7R0.16 CC(=O)N(C)C(C)=O SBB007865 [0,0,1,0,0,0|2,0,1]=4 60 B9R1.3 CC1=C(O)C(=O)C=CO1 SBB055954 [0,0,0,0,0,1|0,0,1]=2 61 B9R1.3 CC1=C(O)C(O)=CC=C1 SBB055151 [0,0,0,0,0,1|1,0,2]=4 62 B9R1.3 CC1=CC=CC(C)=C1O SBB060658 [0,0,0,0,0,1|2,0,1]=4 63 B9R1.3 CC1=NC=CC(C)=C1O SBB055655 [0,0,0,0,0,1|2,0,1]=4 64 B9R1.69 CC1=C(O)C=C(F)C=C1 SBB085644 [0,0,0,0,0,1|2,0,1]=4 65 B9R1.69 CC1=C(O)N=C(S)N=C1 SBB086243 [0,0,0,0,0,1|2,1,0]=4 66 B9R1.69 CC1=CC(O)=C(C)C=C1 SBB060426 [0,0,0,0,0,1|2,0,1]=4 67 B9R1.69 CC1=CC(O)=C(F)C=C1 SBB085653 [0,0,0,0,0,1|2,0,1]=4 68 B9R1.69 CC1=CC(O)=C(O)C=C1 SBB061372 [0,0,0,0,0,1|1,0,2]=4 69 B9R1.69 CC1=CNC(=O)N=C1N SBB015075 [0,0,0,0,0,1|3,0,0]=4 70 B9R1.69 CC1=CNC(=O)NC1=O SBB058343 [0,0,0,0,0,1|2,0,1]=4 71 B9R1.69 CC1=NNC(=O)C(N)=C1 SBB079752 [0,0,0,0,0,1|3,0,0]=4 72 B9R1.69 CC1=NNC(=O)NC1=O SBB017571 [0,0,0,0,0,1|2,0,1]=4 73 B9R1.69 O=C1NC=C(Cl)C=C1O SBB004115 [0,0,0,0,0,1|3,0,0]=4 74 B6R0.1 C=CC(=O)OCC SBB060348 [1,0,1,0,0,0|1,0,1]=4 75 B6R0.1 COCC(=O)NN SBB021113 [1,0,1,0,0,0|2,0,0]=4 76 B6R0.1 C\C=C\C(=O)OC SBB061218 [1,0,1,0,0,0|2,0,0]=4 77 B6R0.4 C=CCCC(=O)O SBB061214 [1,0,1,0,0,0|1,0,1]=4 78 B6R0.4 CCCCC(=O)O SBB053585 [1,0,1,0,0,0|1,0,1]=4 79 B6R0.4 CCOCC(=O)O SBB069120 [1,0,1,0,0,0|0,0,1]=3 80 B6R0.4 CCSCC(=O)O SBB047288 [1,0,1,0,0,0|0,1,1]=4 81 B6R0.3 C=C(C)C(=O)OC SBB060556 [1,0,1,0,0,0|2,0,0]=4 82 B6R0.3 CC(=O)\C(C)=N/O SBB061682 [1,0,1,0,0,0|2,0,0]=4 83 B6R0.3 CCC(=O)C(C)=O SBB061626 [1,0,1,0,0,0|0,0,2]=4 84 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [1,0,1,0,0,0|1,0,1]=4 85 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [1,0,1,0,0,0|1,0,1]=4 86 B6R0.3 C\C=C(\C)C(=O)O SBB071598 [1,0,1,0,0,0|1,0,0]=3 87 B6R0.3 O=C(O)C(=O)CBr SBB053571 [1,0,1,0,0,0|2,0,0]=4 88 B6R0.3 O=C(O)C(=O)CBr SBB053584 [1,0,1,0,0,0|2,0,0]=4 89 B6R0.2 C=C(C)OC(C)=O SBB056824 [1,0,1,0,0,0|2,0,0]=4 90 B6R0.2 CC(=O)C=C(C)C SBB040870 [1,0,1,0,0,0|1,0,0]=3 91 B6R0.2 CC(=O)CC(C)=O SBB009914 [1,0,1,0,0,0|0,0,2]=4 92 B6R0.2 CC(=O)\C=C(\C)N SBB007945 [1,0,1,0,0,0|1,0,0]=3 93 B6R0.2 CC(=O)\C=C(\C)[O-] SBB080715 [1,0,1,0,0,0|0,0,1]=3 94 B6R0.2 CC(C)=CC(=O)O SBB065769 [1,0,1,0,0,0|2,0,0]=4 95 B6R1.2 BrC1=CC=CO1 SBB054415 [2,0,0,0,0,0|1,0,1]=4 96 B6R1.2 BrC1=COC=C1 SBB004098 [2,0,0,0,0,0|1,0,1]=4 97 B6R1.2 CC1=CON=C1 SBB025727 [2,0,0,0,0,0|2,0,0]=4 98 B6R1.2 CC1=NNC=C1 SBB004404 [2,0,0,0,0,0|2,0,0]=4 99 B6R1.2 NC1=NOC=C1 SBB051928 [2,0,0,0,0,0|2,0,0]=4 100 B6R1.2 O=C1C=CCO1 SBB040281 [2,0,0,0,0,0|1,0,0]=3 101 B8R0.18 CC(=O)C(=NO)C(C)=O SBB049551 [0,1,1,0,0,0|0,0,1]=3 102 B8R1.1 C(=O)C1=CC(C)=NO1 SBB073327 [1,1,0,0,0,0|2,0,0]=4 103 B8R1.1 CC1=CC(C=O)=NO1 SBB052294 [1,1,0,0,0,0|1,0,0]=3 104 B8R1.1 CC1=CC(CBr)=NO1 SBB089113 [1,1,0,0,0,0|2,0,0]=4 105 B8R1.1 CC1=CC(CCl)=NO1 SBB026481 [1,1,0,0,0,0|2,0,0]=4 106 B8R1.1 CC1=CC(CN)=NO1 SBB018900 [1,1,0,0,0,0|2,0,0]=4 107 B8R1.1 CC1=CC(CO)=NO1 SBB025974 [1,1,0,0,0,0|1,0,1]=4 108 B8R1.1 CC1=NNC(C=O)=C1 SBB020823 [1,1,0,0,0,0|2,0,0]=4 109 B8R1.1 CC1=NOC(CN)=C1 SBB026727 [1,1,0,0,0,0|2,0,0]=4 110 B8R1.1 CC1=NOC(CO)=C1 SBB025975 [1,1,0,0,0,0|2,0,0]=4 111 B8R1.1 ClCC1=CC(Br)=NO1 SBB054936 [1,1,0,0,0,0|2,0,0]=4 112 B8R1.18 CC1=CC(=O)C(C)O1 SBB055769 [1,1,0,0,0,0|0,0,0]=2 113 B8R1.51 CC1=CS(=O)(=O)CC1 SBB041230 [1,1,0,0,0,0|2,0,0]=4 114 B8R1.11 CC1=C(C=O)C=CO1 SBB052277 [1,1,0,0,0,0|0,0,2]=4 115 B8R1.11 CC1=C(CO)C=CO1 SBB054803 [1,1,0,0,0,0|0,0,1]=3 116 B8R1.25 O=C1C(=O)C(O)=C1O SBB007891 [0,1,0,0,1,0|1,0,1]=4 117 B10R1.2 CC1=C(O)C(C=O)=CC=C1 SBB068759 [0,1,0,0,0,1|1,0,1]=4 118 B10R1.119 OC1=C(C)N(C)C=CC1=O SBB006753 [0,1,0,0,0,1|1,0,1]=4 119 B10R1.245 COC1=C(C)NC=CC1=O SBB055733 [0,1,0,0,0,1|1,0,1]=4 120 B10R1.25 CC1=CC=C(C=O)C(O)=C1 SBB052148 [0,1,0,0,0,1|1,0,1]=4 121 B10R1.192 CC1=NOC(C)=C1B(O)O SBB004160 [0,2,0,0,0,0|2,0,0]=4 122 B10R1.192 CC1=NOC(C)=C1C(=O)O SBB004158 [0,2,0,0,0,0|2,0,0]=4 123 B10R1.194 CC1=C(Br)C(C(=O)O)=NO1 SBB073568 [0,2,0,0,0,0|2,0,0]=4 124 B10R1.194 CC1=C(C)C(C(=O)O)=NO1 SBB022659 [0,2,0,0,0,0|2,0,0]=4 125 B8R0.23 C=C(NC(C)=O)C(=O)O SBB072716 [0,0,1,0,0,1|2,0,0]=4 126 B8R1.4 CC1=CC(=O)CCC1 SBB007736 [1,0,0,0,0,1|1,0,0]=3 127 B8R1.4 CC1=CC(=O)NC=C1 SBB004346 [1,0,0,0,0,1|1,0,1]=4 128 B8R1.4 CC1=CC(=O)NN=C1 SBB055936 [1,0,0,0,0,1|2,0,0]=4 129 B8R1.4 NC1=CC(=O)CCC1 SBB028190 [1,0,0,0,0,1|2,0,0]=4 130 B8R1.4 O=C1COCC(=O)O1 SBB060695 [1,0,0,0,0,1|2,0,0]=4