0 B6R0.4 C=COCC(C)C SBB060157 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.4 CC(C)CN=C=S SBB017613 [0,0,0,0,0,0|1,1,2]=4 2 B6R0.4 CC(C)COC=O SBB061244 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.4 CC(C)NCCN SBB048119 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.4 CC(C)NCCO SBB056428 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.4 CC(C)OCCN SBB301616 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CC(C)=CCBr SBB061690 [1,0,0,0,0,0|1,0,2]=4 7 B5R0.1 CC(C)CCBr SBB061181 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.1 CC(C)CCO SBB060162 [1,0,0,0,0,0|0,0,3]=4 9 B5R0.1 CC(C)CNN SBB042741 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CC(C)N=C=O SBB046976 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.1 CC(C)N=C=S SBB056455 [1,0,0,0,0,0|1,1,1]=4 12 B5R0.1 CC(C)SC#N SBB060088 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.2 BrC\C=C\CBr SBB059946 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.2 ClC\C=C\CCl SBB060216 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.2 CC(C)CC(=O)NN SBB021012 [0,1,0,0,0,0|2,0,1]=4 16 B7R0.2 CC(C)NC(=O)CBr SBB051007 [0,1,0,0,0,0|2,0,1]=4 17 B7R0.2 CC(C)NC(=O)CCl SBB016573 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.2 CC(C)NC(=O)CN SBB085357 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.2 CC(C)NC(=S)NN SBB017632 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.2 CC(C)OC(=O)CCl SBB040600 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.2 CC(C)OC(=O)CS SBB061230 [0,1,0,0,0,0|1,1,1]=4 22 B7R0.2 CCC(=O)OC(C)C SBB061101 [0,1,0,0,0,0|2,0,1]=4 23 B7R0.2 CC\C(C)=C\C(C)C SBB060471 [0,1,0,0,0,0|1,0,1]=3 24 B7R0.5 CCOC(=O)C(C)C SBB060711 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.6 CC(C)=NNC(N)=O SBB111787 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.6 CC(C)CCC(=O)O SBB065829 [0,1,0,0,0,0|0,0,2]=3 27 B7R0.6 CC(C)CNC(N)=O SBB008242 [0,1,0,0,0,0|1,0,1]=3 28 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [0,1,0,0,0,0|0,0,0]=1 29 B7R0.6 NC(=O)\C=C/C(=O)O SBB007773 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.6 NC(=O)\C=C\C(N)=O SBB000043 [0,1,0,0,0,0|2,0,1]=4 31 B7R0.6 O=C(O)\C=C/C(=O)O SBB040567 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.6 O=C(O)\C=C\C(=O)O SBB008547 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.8 C=CC#CC(C)(C)O SBB072705 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.8 C=C\C=C\C(F)(F)Br SBB089979 [0,1,0,0,0,0|3,0,0]=4 35 B7R1.2 CC1=CC=C(C)N1 SBB059455 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.2 CC1=CC=C(Cl)S1 SBB054408 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.2 CC1=NN(C)C=C1 SBB015024 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.2 CN1C=CC(Br)=N1 SBB051488 [0,0,0,1,0,0|3,0,0]=4 39 B7R1.2 CN1C=CC(I)=N1 SBB093951 [0,0,0,1,0,0|3,0,0]=4 40 B7R1.2 CN1C=CC(N)=N1 SBB019460 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.2 N1N=C(C)CC1=O SBB004372 [0,0,0,1,0,0|2,0,1]=4 42 B7R1.2 O=C1C=CC(=O)O1 SBB060268 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [0,0,0,1,0,0|2,0,1]=4 44 B7R1.3 BrC1C=CCCC1 SBB007864 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.3 CC1CC=CCC1 SBB060473 [0,0,0,1,0,0|1,0,1]=3 46 B4R0.1 CC(C)CBr SBB059932 [2,0,0,0,0,0|1,0,1]=4 47 B4R0.1 CC(C)NN SBB002129 [2,0,0,0,0,0|2,0,0]=4 48 B4R0.2 C\C=C\CC SBB059879 [2,0,0,0,0,0|0,0,1]=3 49 B4R0.2 Cl\C=C/CCl SBB061393 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.2 CC(=O)C=C(C)C SBB040870 [1,1,0,0,0,0|0,0,1]=3 51 B6R0.2 CC(=O)CC(C)C SBB060384 [1,1,0,0,0,0|0,0,1]=3 52 B6R0.2 CC(=O)\C=C(\C)N SBB007945 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.2 CC(=O)\C=C(\C)[O-] SBB080715 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.2 CC(C)=CC(=O)O SBB065769 [1,1,0,0,0,0|0,0,1]=3 55 B6R0.2 CC(C)CC(=O)Cl SBB040623 [1,1,0,0,0,0|0,0,1]=3 56 B6R0.2 CC(C)CC(N)=O SBB028167 [1,1,0,0,0,0|0,0,1]=3 57 B6R0.2 CC(O)CC(=O)O SBB065815 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.2 CN(C)CC(=O)O SBB065779 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.3 C=CC(=O)N(C)C SBB008330 [1,1,0,0,0,0|1,0,0]=3 61 B6R0.3 CC(C)C(=O)NN SBB030401 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 CC(C)\C(N)=N/O SBB028172 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.3 COC(=O)C(C)C SBB061111 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.5 CC(C)(C)N=C=O SBB067148 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.5 CC(C)(C)ON=O SBB007659 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.6 CCCCNC=O SBB060026 [1,1,0,0,0,0|0,0,2]=4 67 B6R0.6 CCCCOC=O SBB060300 [1,1,0,0,0,0|0,0,2]=4 68 B6R0.6 CCC\C=C\C=O SBB067097 [1,1,0,0,0,0|0,0,0]=2 69 B6R0.6 CC\C=C/CCO SBB007739 [1,1,0,0,0,0|0,0,2]=4 70 B8R0.23 CC(=O)CC(=O)N(C)C SBB007704 [0,2,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,2,0,0,0,0|0,0,2]=4 72 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,2,0,0,0,0|0,0,2]=4 73 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,2,0,0,0,0|0,0,2]=4 74 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,2,0,0,0,0|0,0,2]=4 75 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,2,0,0,0,0|1,0,1]=4 76 B8R0.24 C=CC(=O)NC(C)(C)C SBB008122 [0,2,0,0,0,0|2,0,0]=4 77 B8R0.9 CC(C)COC(=O)CCl SBB060938 [0,2,0,0,0,0|1,0,1]=4 78 B8R0.9 CC(C)COC(=O)CS SBB061005 [0,2,0,0,0,0|1,0,1]=4 79 B8R0.9 CC(C)OCC(=O)NN SBB080051 [0,2,0,0,0,0|1,0,1]=4 80 B8R0.9 CCC(=O)OCC(C)C SBB060974 [0,2,0,0,0,0|1,0,1]=4 81 B8R0.9 COC(=O)\C=C\C(=O)O SBB065854 [0,2,0,0,0,0|1,0,1]=4 82 B8R0.9 COC(=O)\C=C\C(C)C SBB061964 [0,2,0,0,0,0|0,0,0]=2 83 B8R0.9 OC(=O)\C=C/C(=O)NC SBB005847 [0,2,0,0,0,0|1,0,1]=4 84 B8R0.28 CC(=O)OCCC(C)C SBB040873 [0,2,0,0,0,0|0,0,2]=4 85 B8R0.28 CC(=O)\C=C\C=C(C)C SBB008066 [0,2,0,0,0,0|0,0,1]=3 86 B8R0.28 CC(C)CCCC(=O)O SBB072713 [0,2,0,0,0,0|0,0,2]=4 87 B8R0.28 CC(C)\C=N\NC(N)=S SBB062539 [0,2,0,0,0,0|1,1,0]=4 88 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,2,0,0,0,0|0,0,2]=4 89 B8R0.29 NC(=O)\C=C\C(F)(F)F SBB086042 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.29 O=C(O)\C=C\C(F)(F)F SBB086114 [0,2,0,0,0,0|2,0,0]=4 91 B6R1.2 CN1C=CC=N1 SBB013729 [1,0,0,1,0,0|2,0,0]=4 92 B6R1.1 C1=COCCC1 SBB060381 [1,0,0,1,0,0|0,0,2]=4 93 B8R1.1 C(=O)C1=CC(C)=NO1 SBB073327 [0,1,0,1,0,0|1,0,1]=4 94 B8R1.1 C(=O)C1=CC=C(C)S1 SBB004249 [0,1,0,1,0,0|1,0,1]=4 95 B8R1.1 C(=O)C1=CN(C)N=C1 SBB000002 [0,1,0,1,0,0|1,0,1]=4 96 B8R1.1 CC1=CC(C=O)=NO1 SBB052294 [0,1,0,1,0,0|1,0,1]=4 97 B8R1.1 CC1=CC=C(C=O)O1 SBB040222 [0,1,0,1,0,0|1,0,1]=4 98 B8R1.1 CC1=CN=C(C=O)S1 SBB052287 [0,1,0,1,0,0|1,0,1]=4 99 B8R1.1 CC1=NC(C=O)=CN1 SBB052314 [0,1,0,1,0,0|1,0,1]=4 100 B8R1.1 CC1=NC(C=O)=CS1 SBB085686 [0,1,0,1,0,0|1,0,1]=4 101 B8R1.1 CC1=NC=C(C=O)S1 SBB018895 [0,1,0,1,0,0|1,0,1]=4 102 B8R1.1 CC1=NNC(C=O)=C1 SBB020823 [0,1,0,1,0,0|1,0,1]=4 103 B8R1.1 CN1C=CC(C=O)=N1 SBB020577 [0,1,0,1,0,0|2,0,0]=4 104 B8R1.1 N[C@@H]1C=C[C@H](CO)C1 SBB054869 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.1 O=C1C=C[C@H](CO)O1 SBB006580 [0,1,0,1,0,0|1,0,0]=3 106 B8R1.4 CC1=CC(=O)NC=C1 SBB004346 [0,1,0,1,0,0|0,0,2]=4 107 B8R1.4 CC1=CC=CC(=O)N1 SBB004345 [0,1,0,1,0,0|1,0,1]=4 108 B8R1.4 CC1=CC=NC(=O)N1 SBB004102 [0,1,0,1,0,0|1,0,1]=4 109 B8R1.18 CC1=CC(=O)C(C)O1 SBB055769 [0,1,0,1,0,0|2,0,0]=4 110 B8R1.51 O=S1(=O)C=CC(Cl)C1 SBB041390 [0,1,0,1,0,0|2,0,0]=4 111 B8R1.51 O=S1(=O)C=CC(O)C1 SBB072189 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.2 COC1C=CCCC1 SBB060461 [0,1,0,1,0,0|1,0,1]=4 113 B8R1.2 OCC1CC=CCC1 SBB054865 [0,1,0,1,0,0|1,0,1]=4 114 B8R1.3 CC1=CNC(=O)C=C1 SBB040121 [0,1,0,1,0,0|0,0,2]=4 115 B8R1.5 CC1=C(C)C=CC=C1 SBB040816 [0,1,0,1,0,0|1,0,1]=4 116 B8R1.5 CC1=C(C)N=CC=C1 SBB060735 [0,1,0,1,0,0|1,0,1]=4 117 B8R1.7 CC(C)C1=NNC=C1 SBB026130 [0,1,0,1,0,0|1,0,0]=3 118 B8R1.7 CC(C)N1C=CC=N1 SBB025134 [0,1,0,1,0,0|1,0,0]=3 119 B8R1.7 CC(C)N1C=CN=C1 SBB046689 [0,1,0,1,0,0|2,0,0]=4 120 B8R1.7 CC(N)C1=CC=CO1 SBB017903 [0,1,0,1,0,0|1,0,1]=4 121 B8R1.7 CC(N)C1=CC=CS1 SBB028228 [0,1,0,1,0,0|1,1,0]=4 122 B8R1.7 CN(C)C1=CC=CS1 SBB059107 [0,1,0,1,0,0|1,1,0]=4 123 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,1,0,1,0,0|0,0,2]=4 124 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,1,0,1,0,0|0,0,2]=4