0 B7R0.7 CCNC(=O)CC#N P41076 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.7 CCNC(=O)CCN P36830 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.7 CCNC(=O)CNC P35209 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.7 CCNC(=O)CNC P39556 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.7 CCOC(=O)CCI P36879 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.7 CCOC(=O)NCO Q69358 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.7 CCOC(=O)\C=C\[O-] I-9388 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.1 CCC(=O)CC#N P38761 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.1 CCNC(=O)CN P39222 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 CCNC(=O)CO O31312 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CCNC(=O)NC M15284 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.1 CCOC(=N)CCl P38507 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.1 CNC(=O)CCCl P38167 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.1 CNC(=O)CCN P37692 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.1 CNCC(=O)NC P37691 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 CNCC(=O)NC P38046 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.1 C=CCOC(=O)CCC Q69608 [0,1,0,0,0,0|0,0,3]=4 17 B8R0.1 CCC#CC(=O)OCC Q56870 [0,1,0,0,0,0|0,0,2]=3 18 B8R0.1 CCCNC(=O)CNC P35278 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.1 CCCNC(=O)CNC P42832 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.1 CCOC(=O)CN=[N+]=[N-] P36907 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.3 C=C(CO)C(=O)OCC F-4649 [0,1,0,0,0,0|1,0,1]=3 22 B8R0.3 CCOC(=O)C(C)CN P40244 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.3 CCOC(=O)C(N)CC P37453 [0,1,0,0,0,0|0,0,2]=3 24 B8R0.3 CCOC(=O)C(O)CC P37661 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.3 CCOC(=O)[C@@H](N)CC P35145 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.3 CCOC(=O)[C@@H](N)CN P41065 [0,1,0,0,0,0|1,0,2]=4 27 B8R0.3 CCOC(=O)[C@H](N)CC P41834 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.5 CCCC(=O)CC(C)=O O29704 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.5 CCOC(=O)CC(C)N P42993 [0,1,0,0,0,0|0,0,2]=3 30 B8R0.5 CCOC(=O)C[C@@H](C)O P39378 [0,1,0,0,0,0|0,0,2]=3 31 B8R0.5 CCOC(=O)C[C@H](C)N Q68957 [0,1,0,0,0,0|0,0,2]=3 32 B8R0.5 CNCC(=O)NC(C)C P37714 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.5 CNCC(=O)NC(C)C P42287 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.4 CC1=CC(=O)NN=C1 Q55625 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.4 CC1=CCCC(=O)C1 O32064 [0,0,0,1,0,0|1,0,2]=4 36 B8R1.4 CC1CCNC(=O)C1 L13355 [0,0,0,1,0,0|1,0,2]=4 37 B8R1.4 CN1CCOC(=O)C1 Q54674 [0,0,0,1,0,0|1,0,1]=3 38 B8R1.4 C[C@@H]1CNCC(=O)N1 L13903 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.4 C[C@H]1CNCC(=O)N1 G-7098 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.4 C[C@H]1CNCC(=O)N1 H-8010 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.4 NC1=CC(=O)COC1 O33523 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.4 O=C1CCCC(=O)C1 P44675 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.4 O=C1CCNC(=O)C1 B-1275 [0,0,0,1,0,0|2,0,1]=4 44 B8R1.4 O=C1CCOC(=O)C1 H-8796 [0,0,0,1,0,0|1,0,1]=3 45 B8R1.11 CCN1N=CC=C1N G-7577 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.11 CCN1N=CC=C1O Q61825 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.11 CNC1CCNC1=O L20781 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.18 CC1=CC(I)=NN1C Q61743 [0,0,0,1,0,0|3,0,0]=4 49 B8R1.18 CC1=CC(N)=NN1C Q61545 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.18 CN1NC(=O)C=C1N F-4885 [0,0,0,1,0,0|3,0,0]=4 51 B8R1.22 O=C1CNCCCN1 O34379 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.37 CCCC(=O)C1CC1 P45338 [0,0,0,1,0,0|1,0,2]=4 53 B5R0.1 C\C=C\B(O)O M24053 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.3 CNC(=O)CBr P38653 [2,0,0,0,0,0|2,0,0]=4 55 B5R0.3 CNC(=O)CN P37877 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.3 CNC(=O)CO P37539 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.2 C#CC(=O)OC(C)C S86242 [1,1,0,0,0,0|0,0,2]=4 58 B7R0.2 C=CC(=O)CC(C)C L19279 [1,1,0,0,0,0|1,0,0]=3 59 B7R0.2 CCC(=O)CC(=O)O P43007 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.2 CCC(=O)CC(C)=O O31794 [1,1,0,0,0,0|0,0,1]=3 61 B7R0.2 COC(=O)CC(C)N P41489 [1,1,0,0,0,0|0,0,2]=4 62 B7R0.2 COC(=O)CN(C)C P36457 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.2 COC(=O)C[C@@H](C)N Q68958 [1,1,0,0,0,0|0,0,2]=4 64 B7R0.3 CC\C=C\C(=O)OC Q70108 [1,1,0,0,0,0|0,0,0]=2 65 B7R0.3 CNC(=O)CCCN P40550 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.3 CNCCC(=O)NC P37767 [1,1,0,0,0,0|2,0,0]=4 67 B7R0.3 CNCCC(=O)OC P36826 [1,1,0,0,0,0|0,0,2]=4 68 B7R0.5 CCOC(=O)C(=O)O P37044 [1,1,0,0,0,0|1,0,0]=3 69 B7R0.10 CCC(=O)N(C)OC P42839 [1,1,0,0,0,0|2,0,0]=4 70 B7R0.10 CN[C@@H](C)C(=O)OC P40007 [1,1,0,0,0,0|1,0,1]=4 71 B9R0.34 CCOC(=O)C[C@@H](O)CCl P35219 [0,2,0,0,0,0|0,0,2]=4 72 B9R0.34 CCOC(=O)C[C@H](O)CCl P35666 [0,2,0,0,0,0|0,0,2]=4 73 B9R0.35 CCOC(=O)C(=O)CC#N H-8899 [0,2,0,0,0,0|0,0,2]=4 74 B9R0.35 CCOC(=O)\C([O-])=C\C#N H-8899-1 [0,2,0,0,0,0|0,0,1]=3 75 B9R0.6 CCOC(=O)C(Br)C(C)=O O32531 [0,2,0,0,0,0|0,0,1]=3 76 B9R0.19 CCOC(=O)C(C)(C)NC O31582 [0,2,0,0,0,0|1,0,1]=4 77 B9R0.37 CCOC(=O)C(C=O)C=O G-6673 [0,2,0,0,0,0|1,0,1]=4 78 B9R0.44 C=CNC(=O)OC(C)(C)C K10834 [0,2,0,0,0,0|1,0,1]=4 79 B9R0.44 CONC(=O)OC(C)(C)C P37240 [0,2,0,0,0,0|2,0,0]=4 80 B7R1.1 COC1=NNC=C1 Q61554 [1,0,0,1,0,0|2,0,0]=4 81 B7R1.1 O=CC1=CCCO1 O29864 [1,0,0,1,0,0|2,0,0]=4 82 B7R1.2 CC1CNC(=O)C1 L13710 [1,0,0,1,0,0|2,0,0]=4 83 B7R1.2 CC1CNC(=O)O1 P51279 [1,0,0,1,0,0|1,0,0]=3 84 B7R1.2 CN1C=CC(=O)N1 Q61559 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.2 C[C@@H]1CNC(=O)C1 L22301 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.2 C[C@@H]1CNC(=O)O1 P42625 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.2 C[C@H]1CNC(=O)C1 L18264 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.2 NC1=CC(=O)CC1 O29931 [1,0,0,1,0,0|1,0,0]=3 89 B7R1.2 O=C1C=C(Br)CN1 H-8451 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.2 O=C1C=CC(O)C1 O30118 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.2 O=C1C=C[C@H](O)C1 Q54463 [1,0,0,1,0,0|2,0,0]=4 92 B7R1.2 O=C1CCC(=O)C1 I-9301 [1,0,0,1,0,0|1,0,1]=4 93 B7R1.3 BrC1=CCCCC1 N24288 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.3 BrC1C=CCCC1 P44668 [1,0,0,1,0,0|1,0,1]=4 95 B7R1.3 N=C1NCCCO1 L19177 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.3 O=C1C=CCCN1 O34600 [1,0,0,1,0,0|1,0,0]=3 97 B7R1.3 O=C1C=CCOC1 L22520 [1,0,0,1,0,0|1,0,0]=3 98 B7R1.3 O=C1C=COCC1 Q54629 [1,0,0,1,0,0|1,0,0]=3 99 B7R1.3 O=C1CC=CCC1 Q53604 [1,0,0,1,0,0|0,0,2]=4 100 B7R1.3 O=C1CCCNC1 A-184 [1,0,0,1,0,0|1,0,1]=4 101 B7R1.3 O=C1CCCOC1 G-6070 [1,0,0,1,0,0|1,0,1]=4 102 B7R1.3 O=C1CCCSC1 G-5937 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.3 O=C1CNCCO1 O28295 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.3 O=C1OCCCO1 P43743 [1,0,0,1,0,0|1,0,0]=3 105 B7R1.4 CC1CCNC1=O O30375 [1,0,0,1,0,0|1,0,1]=4 106 B7R1.4 C[C@@H]1CCNC1=O Q61716 [1,0,0,1,0,0|1,0,1]=4 107 B7R1.4 C[C@H]1CCNC1=O Q61658 [1,0,0,1,0,0|1,0,1]=4 108 B7R1.4 O=C1CCCC1=O L19145 [1,0,0,1,0,0|2,0,0]=4 109 B7R1.4 O=C1CCNC1=O Q62042 [1,0,0,1,0,0|2,0,0]=4 110 B7R1.8 COC1CCC1=O P45632 [1,0,0,1,0,0|1,0,1]=4 111 B7R1.22 CCC(=O)C1CC1 I-9941 [1,0,0,1,0,0|0,0,2]=4 112 B9R1.2 C#CC1=CC(=O)CCC1 P49199 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.7 CCOC1=NC=C(Br)S1 O30778 [0,1,0,1,0,0|1,1,0]=4 114 B9R1.7 CCOC1=NNC(Br)=C1 I-9353 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.22 CC1=C(CBr)OC(=O)O1 O30321 [0,1,0,1,0,0|1,0,1]=4 116 B9R1.33 NCCN1CCOC1=O M22885 [0,1,0,1,0,0|1,0,1]=4 117 B9R1.33 O=C1OCCC1CCBr Q69615 [0,1,0,1,0,0|0,0,2]=4 118 B9R1.48 O=C1CCCNC(=O)C1 M15285 [0,1,0,1,0,0|1,0,1]=4 119 B9R1.69 CC1=CC(=O)NN=C1C L13562 [0,1,0,1,0,0|1,0,1]=4 120 B9R1.73 CCOC(=O)C1CCN1 P40788 [0,1,0,1,0,0|0,0,2]=4 121 B9R1.73 CCOC(=O)C1CNC1 C-2881 [0,1,0,1,0,0|0,0,2]=4 122 B9R1.73 CCOC(=O)[C@@H]1CCN1 P34796 [0,1,0,1,0,0|0,0,2]=4 123 B9R1.75 CCOC(=O)CC1CC1 L14011 [0,1,0,1,0,0|0,0,2]=4 124 B9R1.183 CCOC(=O)C1N=C1C K16119 [0,1,0,1,0,0|0,0,1]=3 125 B9R1.3 O=C1CCCC(O)=C1Cl P44934 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.3 O=C1CCCC(O)=C1F O33419 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.3 O=C1CCCC(O)=C1I L22382 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.74 CCOC(=O)C1(N)CC1 P38137 [0,1,0,1,0,0|0,0,2]=4 129 B9R1.74 CCOC(=O)C1(O)CC1 Q52263 [0,1,0,1,0,0|0,0,2]=4 130 B9R1.34 CC1=CC(=O)OC(=O)C1 Q65178 [0,1,0,1,0,0|0,0,1]=3 131 B9R1.34 CC1=CC(Br)=CC(=O)O1 Q61435 [0,1,0,1,0,0|0,0,2]=4 132 B9R1.34 CC1CC(=O)CC(=O)N1 O29819 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.34 CC1CC(=O)CC(=O)O1 H-8797 [0,1,0,1,0,0|0,0,1]=3 134 B9R2.39 O=C1OC2CCC1C2 P45453 [0,0,0,2,0,0|0,0,2]=4 135 B9R2.39 O=C1OC2CNC1C2 L19710 [0,0,0,2,0,0|1,0,1]=4 136 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 P45200 [0,0,0,2,0,0|1,0,1]=4 137 B9R2.33 O=C1NC2CCC2O1 Q58026 [0,0,0,2,0,0|1,0,1]=4