0 B7R0.6 C=C(C)CCC(=O)O CS16527 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)CCC(=O)O CS18688 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.6 CC(=O)NCC(=O)O CS19131 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 O=C(O)C#CC(=O)O MC20681 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.6 O=C(O)CC[N+](=O)[O-] MC442448 [0,0,0,0,0,0|1,0,3]=4 5 B7R0.6 O=C([O-])CCC(=O)[O-] MC34018 [0,0,0,0,0,0|0,0,4]=4 6 B6R0.4 C=CCCC(=O)O CS15216 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.4 C=C\C=C\C(=O)O CS12033 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 CN(C)\C=C\C=O MC42238 [1,0,0,0,0,0|3,0,0]=4 9 B6R0.4 CO\C=C\C(C)=O MC33352 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.9 COC(=O)CCC(=O)O CS11694 [0,1,0,0,0,0|0,0,2]=3 11 B8R0.9 NCC(=O)CCC(=O)O CS10222 [0,1,0,0,0,0|1,0,2]=4 12 B8R0.9 NCC(=O)CCC(=O)O MC34214 [0,1,0,0,0,0|1,0,2]=4 13 B8R0.9 O=C(O)CNC(=O)CCl MC436845 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 CC(=O)NC(C)C(=O)O MC436012 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.23 CC(=O)NC(C)C(=O)O MC436013 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.23 CC(=O)NC(C)C(=O)O MC436014 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.23 CC(NC(N)=O)C(=O)O MC436835 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.23 NC(=O)C(N)CC(=O)O MC436247 [0,1,0,0,0,0|1,0,2]=4 19 B8R0.23 NC(=O)C(N)CC(=O)O MC436248 [0,1,0,0,0,0|1,0,2]=4 20 B8R0.23 NC(=O)CC(N)C(=O)O CS19152 [0,1,0,0,0,0|1,0,2]=4 21 B8R0.23 NC(=O)CC(N)C(=O)O MC436231 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.23 NC(CC(=O)O)C(=O)O CS18065 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.23 NC(CC(=O)O)C(=O)O MC436244 [0,1,0,0,0,0|0,0,2]=3 24 B8R0.23 O=C(O)CC(O)C(=O)O CS11286 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 O=C(O)CC(O)C(=O)O MC20429 [0,1,0,0,0,0|0,0,2]=3 26 B8R1.3 CC1=CC=C(O)C=C1 MC41204 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.3 CC1=CC=C(O)C=N1 CS19501 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.3 CC1=CC=C(O)N=N1 MC41698 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.3 CC1=CN=C(O)C=C1 CS16275 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.3 CC1=CNC(=O)C=C1 CS21591 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.3 CC1=NNC(=O)C=C1 CS19836 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.3 NC1=CC=C(O)C=C1 MC41146 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.3 NC1=CC=C(O)C=N1 CS13087 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.3 NC1=CC=C(O)C=N1 CS18367 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.3 NC1=CN=C(O)C=C1 CS10211 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.3 NC1=CN=C(O)C=C1 CS18129 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.3 NC1=CNC(=O)C=C1 CS15177 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.3 O=C1C=CC(=O)C=C1 CS20528 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.3 O=C1C=CC(Br)=NN1 CS18174 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.3 O=C1C=CC(Cl)=NN1 CS19694 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.3 O=C1C=CC(O)=CN1 CS15928 [0,0,0,1,0,0|2,0,0]=3 42 B8R1.3 OC1=CC=C(Br)C=C1 MC41163 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.3 OC1=CC=C(Br)N=C1 CS14988 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.3 OC1=CC=C(Cl)C=C1 CS22792 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.3 OC1=CC=C(Cl)N=C1 CS21853 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.3 OC1=CC=C(F)C=C1 MC41198 [0,0,0,1,0,0|3,0,0]=4 47 B8R1.3 OC1=CC=C(F)N=C1 CS14991 [0,0,0,1,0,0|3,0,0]=4 48 B8R1.3 OC1=CC=C(I)C=C1 MC20152 [0,0,0,1,0,0|3,0,0]=4 49 B8R1.3 OC1=CC=C(I)N=C1 MC107165 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.3 OC1=CC=C(O)C=C1 MC41215 [0,0,0,1,0,0|2,0,0]=3 51 B8R1.3 OC1=CC=C(O)N=N1 CS13566 [0,0,0,1,0,0|2,0,0]=3 52 B8R1.3 OC1=CN=C(O)C=C1 CS21147 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.3 OC1=NC=C(Br)C=C1 CS22706 [0,0,0,1,0,0|3,0,0]=4 54 B8R1.3 OC1=NC=C(F)C=C1 MC429397 [0,0,0,1,0,0|3,0,0]=4 55 B8R1.3 OC1=NC=C(I)C=C1 CS13623 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.23 O=C1CC(C(=O)O)C1 CS18894 [0,0,0,1,0,0|1,0,2]=4 57 B8R1.23 O=C1CC(C(=O)O)N1 MC103900 [0,0,0,1,0,0|1,0,2]=4 58 B6R0.2 CC(=O)\C=C(/C)N MC105899 [0,0,0,0,1,0|3,0,0]=4 59 B6R0.2 CC(C)=CC(=O)O CS14947 [0,0,0,0,1,0|2,0,0]=3 60 B6R0.2 CC(O)CC(=O)O MC426020 [0,0,0,0,1,0|1,0,2]=4 61 B6R0.2 CC(O)CC(=O)O MC426021 [0,0,0,0,1,0|1,0,2]=4 62 B6R0.2 NC(=O)CC(N)=O CS11565 [0,0,0,0,1,0|2,0,1]=4 63 B6R0.2 NC(=O)NC(N)=O CS11485 [0,0,0,0,1,0|3,0,0]=4 64 B6R0.2 O=C(O)CC(=O)O MC41922 [0,0,0,0,1,0|0,0,1]=2 65 B6R0.2 O=C(O)CC(=O)O MC41938 [0,0,0,0,1,0|0,0,1]=2 66 B8R0.28 CN(C)C\C=C\C(=O)O CS15971 [0,0,0,0,0,1|3,0,0]=4 67 B8R0.28 CN(C)C\C=C\C(=O)O CS16134 [0,0,0,0,0,1|3,0,0]=4 68 B8R0.28 CN(C)C\C=C\C(=O)O CS17703 [0,0,0,0,0,1|3,0,0]=4 69 B8R0.28 NC(=O)NCCC(=O)O MC436834 [0,0,0,0,0,1|1,0,2]=4 70 B8R0.28 O=C(O)CCCC(=O)O MC20876 [0,0,0,0,0,1|0,0,2]=3 71 B8R0.28 O=C(O)COCC(O)=S MC445127 [0,0,0,0,0,1|0,1,2]=4 72 B5R0.1 CC(=O)\C=N\O CS11520 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.1 CC(=O)\C=N\O CS18968 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.1 C\C=C\C(=O)O MC41882 [2,0,0,0,0,0|0,0,1]=3 75 B5R0.1 O=C(O)CCO MC20638 [2,0,0,0,0,0|0,0,2]=4 76 B5R0.2 O=CNNC=O CS20491 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.2 OC\C=C\CO MC41968 [2,0,0,0,0,0|0,0,2]=4 78 B5R0.2 OC\C=C\CO MC424009 [2,0,0,0,0,0|0,0,2]=4 79 B7R0.3 COC(=O)CCC=O MC21172 [1,1,0,0,0,0|0,0,2]=4 80 B7R0.3 COC(=O)\C=C\CBr CS13509 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.3 CO\C=C\C(=O)OC CS11630 [1,1,0,0,0,0|2,0,0]=4 82 B7R0.4 CCO\C=C\C(=O)O CS22271 [1,1,0,0,0,0|1,0,1]=4 83 B7R0.4 C\C=C\C=C\C(=O)[O-] CS11961 [1,1,0,0,0,0|1,0,1]=4 84 B9R0.7 NC(CCC(=O)O)C(=O)O CS14946 [0,1,0,0,0,1|0,0,2]=4 85 B9R0.7 NC(CCC(=O)O)C(=O)O CS15295 [0,1,0,0,0,1|0,0,2]=4 86 B9R0.7 NC(CCC(=O)O)C(=O)O MC437662 [0,1,0,0,0,1|0,0,2]=4 87 B9R0.7 NC(CCC(=O)O)C(=O)O MC437663 [0,1,0,0,0,1|0,0,2]=4 88 B9R0.7 O=C(O)CCC(=O)C(=O)O CS14149 [0,1,0,0,0,1|0,0,1]=3 89 B9R0.53 NC(CC(=O)O)CC(=O)O MC439301 [0,1,0,0,0,1|0,0,2]=4 90 B9R0.23 C=C(NC(C)=O)C(=O)OC MC425406 [0,2,0,0,0,0|2,0,0]=4 91 B9R0.23 COC(=O)C(=O)CC(C)=O MC446700 [0,2,0,0,0,0|1,0,1]=4 92 B9R0.23 COC(=O)C(N)CC(=O)O MC436253 [0,2,0,0,0,0|0,0,2]=4 93 B9R0.23 COC(=O)C(N)CC(=O)O MC436254 [0,2,0,0,0,0|0,0,2]=4 94 B9R0.23 COC(=O)C(N)CC(=O)O MC436255 [0,2,0,0,0,0|0,0,2]=4 95 B9R0.23 COC(=O)C(N)CC(=O)O MC436271 [0,2,0,0,0,0|0,0,2]=4 96 B9R0.24 COC(=O)C#CC(=O)OC CS11256 [0,2,0,0,0,0|0,0,2]=4 97 B9R0.42 COC(=O)CC(=O)C(=O)O MC442592 [0,2,0,0,0,0|0,0,1]=3 98 B9R0.42 COC(=O)CC(N)C(=O)O CS13817 [0,2,0,0,0,0|0,0,2]=4 99 B9R0.42 COC(=O)CC(N)C(=O)O CS22944 [0,2,0,0,0,0|0,0,2]=4 100 B9R0.42 COC(=O)CC(N)C(=O)O MC436270 [0,2,0,0,0,0|0,0,2]=4 101 B9R0.48 CCOC(=O)CCC(=O)O CS11693 [0,2,0,0,0,0|0,0,2]=4 102 B9R0.11 CC(C)(CC(=O)O)C(=O)O CS19959 [0,2,0,0,0,0|0,0,2]=4 103 B9R0.39 CNC(CC(=O)O)C(=O)O MC437899 [0,2,0,0,0,0|0,0,2]=4 104 B9R0.39 CNC(CC(=O)O)C(=O)O MC437900 [0,2,0,0,0,0|0,0,2]=4 105 B9R0.39 CNC(CC(=O)O)C(=O)O MC446678 [0,2,0,0,0,0|0,0,2]=4 106 B9R0.57 C=C(OP(=O)([O-])O)C(=O)O MC438108 [0,2,0,0,0,0|2,0,0]=4 107 B9R0.79 CC(C(=O)O)C(N)C(=O)O MC20536 [0,2,0,0,0,0|0,0,2]=4 108 B9R0.79 O=C(O)C(O)C(O)C(=O)O CS11193 [0,2,0,0,0,0|0,0,2]=4 109 B9R0.79 O=C(O)C(O)C(O)C(=O)O CS19386 [0,2,0,0,0,0|0,0,2]=4 110 B9R0.79 O=C(O)C(O)C(O)C(=O)O MC21114 [0,2,0,0,0,0|0,0,2]=4 111 B9R0.79 O=C(O)C(O)C(O)C(=O)O MC426007 [0,2,0,0,0,0|0,0,2]=4 112 B7R1.3 O=C1C=CC=CN1 CS18724 [1,0,0,1,0,0|2,0,0]=4 113 B7R1.3 O=C1C=CC=NN1 CS19793 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.3 O=C1C=CCOC1 CS17023 [1,0,0,1,0,0|1,0,1]=4 115 B7R1.3 OC1=CC=CC=C1 MC41210 [1,0,0,1,0,0|2,0,0]=4 116 B7R1.3 OC1=CC=CN=C1 CS17813 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.3 OC1=NC=CC=C1 CS21602 [1,0,0,1,0,0|2,0,0]=4 118 B9R1.35 CC(=O)C1=CC=C(Br)O1 CS20429 [0,0,0,1,0,1|2,0,0]=4 119 B9R1.35 CC1=CC(C(=O)O)=CN1 CS15830 [0,0,0,1,0,1|2,0,0]=4 120 B9R1.35 CC1=CC=C(C(=O)O)O1 CS19440 [0,0,0,1,0,1|1,0,0]=3 121 B9R1.35 CC1=CC=C(C(=O)O)S1 CS23027 [0,0,0,1,0,1|1,1,0]=4 122 B9R1.35 CC1=CN=C(C(=O)O)O1 MC429957 [0,0,0,1,0,1|1,0,0]=3 123 B9R1.35 CC1=COC(C(=O)O)=C1 MC104342 [0,0,0,1,0,1|2,0,0]=4 124 B9R1.35 CC1=COC(C(=O)O)=N1 MC104071 [0,0,0,1,0,1|2,0,0]=4 125 B9R1.35 CC1=NC=C(C(=O)O)O1 MC102213 [0,0,0,1,0,1|1,0,0]=3 126 B9R1.35 CC1=NC=C(C(=O)O)S1 CS21657 [0,0,0,1,0,1|1,1,0]=4 127 B9R1.35 Cc1coc(C(=O)O)c1 MC104343 [0,0,0,1,0,1|2,0,0]=4 128 B9R1.35 NC(=O)C1=CC=C(Br)O1 MC432199 [0,0,0,1,0,1|2,0,0]=4 129 B9R1.35 NC1=CN=C(C(=O)O)S1 MC104625 [0,0,0,1,0,1|1,1,0]=4 130 B9R1.35 NC1=CN=C(C(=O)O)S1 MC115724 [0,0,0,1,0,1|1,1,0]=4 131 B9R1.35 NC1=NC(C(=O)O)=CN1 CS12779 [0,0,0,1,0,1|2,0,0]=4 132 B9R1.35 NC1=NC(C(=O)O)=CS1 CS22582 [0,0,0,1,0,1|2,0,0]=4 133 B9R1.35 NC1=NC=C(C(=O)O)S1 CS18292 [0,0,0,1,0,1|1,1,0]=4 134 B9R1.35 O=C(Cl)C1=CC=C(Br)O1 MC21110 [0,0,0,1,0,1|2,0,0]=4 135 B9R1.35 O=C(O)C1=CC(Br)=CN1 CS22700 [0,0,0,1,0,1|2,0,0]=4 136 B9R1.35 O=C(O)C1=CC(Br)=CO1 CS10558 [0,0,0,1,0,1|2,0,0]=4 137 B9R1.35 O=C(O)C1=CC(Br)=CS1 CS22681 [0,0,0,1,0,1|2,0,0]=4 138 B9R1.35 O=C(O)C1=CC(O)=NO1 CS13360 [0,0,0,1,0,1|2,0,0]=4 139 B9R1.35 O=C(O)C1=CC=C(Br)N1 CS16375 [0,0,0,1,0,1|2,0,0]=4 140 B9R1.35 O=C(O)C1=CC=C(Br)O1 CS22685 [0,0,0,1,0,1|1,0,0]=3 141 B9R1.35 O=C(O)C1=CC=C(Br)S1 CS17287 [0,0,0,1,0,1|1,1,0]=4 142 B9R1.35 O=C(O)C1=CC=C(Cl)O1 CS10327 [0,0,0,1,0,1|1,0,0]=3 143 B9R1.35 O=C(O)C1=CC=C(Cl)S1 CS17350 [0,0,0,1,0,1|1,1,0]=4 144 B9R1.35 O=C(O)C1=CN=C(Br)O1 CS17421 [0,0,0,1,0,1|1,0,0]=3 145 B9R1.35 O=C(O)C1=COC(Br)=N1 CS15537 [0,0,0,1,0,1|2,0,0]=4 146 B9R1.35 O=C(O)C1=CSC(Br)=C1 MC441053 [0,0,0,1,0,1|2,0,0]=4 147 B9R1.35 O=C(O)C1=CSC(Br)=N1 CS15291 [0,0,0,1,0,1|2,0,0]=4 148 B9R1.35 O=C(O)C1=CSC(Cl)=C1 CS10357 [0,0,0,1,0,1|2,0,0]=4 149 B9R1.35 O=C(O)C1=CSC(Cl)=N1 CS21424 [0,0,0,1,0,1|2,0,0]=4 150 B9R1.35 O=C(O)C1=CSC(F)=C1 MC105198 [0,0,0,1,0,1|2,0,0]=4 151 B9R1.35 O=C(O)C1=NC(Br)=CS1 MC431678 [0,0,0,1,0,1|2,0,0]=4 152 B9R1.35 O=C(O)C1=NC=C(Br)S1 MC428239 [0,0,0,1,0,1|1,1,0]=4 153 B9R1.35 O=C(O)C1=NC=C(Cl)S1 MC432453 [0,0,0,1,0,1|1,1,0]=4 154 B9R1.35 O=C(O)c1cc(F)cs1 MC430853 [0,0,0,1,0,1|2,0,0]=4 155 B9R1.161 O=C(O)C1CC1C(=O)O MC33398 [0,0,0,1,0,1|0,0,2]=4 156 B9R1.1 COC1=CC=C(O)C=C1 CS22939 [0,1,0,1,0,0|2,0,0]=4 157 B9R1.1 COC1=CC=C(O)C=N1 CS19503 [0,1,0,1,0,0|2,0,0]=4 158 B9R1.1 O=C1C=CC(CO)=CN1 CS19816 [0,1,0,1,0,0|2,0,0]=4 159 B9R1.1 O=CC1=CC=C(O)C=C1 CS18686 [0,1,0,1,0,0|2,0,0]=4 160 B9R1.1 O=CC1=CN=C(O)C=C1 CS13494 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.1 O=CC1=NC=C(O)C=C1 CS12167 [0,1,0,1,0,0|2,0,0]=4 162 B9R1.1 OCC1=CC=C(O)C=C1 CS19212 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.69 CC1=C(O)C=C(O)C=C1 CS20391 [0,1,0,1,0,0|2,0,0]=4 164 B9R1.69 CC1=C(O)N=NC(O)=C1 MC427429 [0,1,0,1,0,0|2,0,0]=4 165 B9R1.69 CC1=CC(=O)C=CC1=O MC41219 [0,1,0,1,0,0|2,0,0]=4 166 B9R1.69 CC1=CC(=O)N=NC1=O MC427493 [0,1,0,1,0,0|2,0,0]=4 167 B9R1.69 NC1=C(O)C=C(O)C=C1 CS22592 [0,1,0,1,0,0|2,0,0]=4 168 B9R1.69 O=C1C=C(Br)C(=O)NN1 CS15149 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.69 O=C1C=C(Cl)C(=O)NN1 CS22009 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.69 O=C1NC=C(O)C(=O)N1 MC425472 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.69 OC1=CC(F)=C(O)C=C1 MC20784 [0,1,0,1,0,0|2,0,0]=4 172 B9R1.69 OC1=CC(O)=C(Br)C=C1 CS22703 [0,1,0,1,0,0|2,0,0]=4 173 B9R1.69 OC1=CC(O)=C(F)C=C1 CS22989 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.69 OC1=NC(Cl)=C(O)C=C1 MC432030 [0,1,0,1,0,0|2,0,0]=4 175 B5R0.5 CC(=O)C(=O)O MC41939 [0,0,0,0,2,0|1,0,0]=3 176 B5R0.5 CC(O)C(=O)O MC437817 [0,0,0,0,2,0|1,0,1]=4 177 B5R0.5 NC(=O)C(N)=O MC20822 [0,0,0,0,2,0|2,0,0]=4 178 B5R0.5 O=C(O)C(=O)O CS11387 [0,0,0,0,2,0|0,0,0]=2 179 B5R0.5 O=C(O)C(=O)O MC425345 [0,0,0,0,2,0|0,0,0]=2 180 B5R0.5 O=C([O-])C(=O)[O-] MC114602 [0,0,0,0,2,0|0,0,2]=4