0 B5R0.3 C#CC(O)C=C SBB009126 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 C=C(CCl)CCl SBB061694 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 C=CC(Cl)CCl SBB060215 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 C=CC(O)CBr SBB007652 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 CCC(C)CBr SBB007669 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.3 CCC(Cl)CCl SBB060453 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 CCC(N)CC SBB000050 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.3 CCC(N)CC SBB071911 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 CC\C(N)=N\O SBB024198 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.3 ClCC(Cl)CCl SBB060982 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.3 N#CC(Cl)CCl SBB067119 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.3 NNC(=O)CO SBB111858 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.3 OC(CCl)CCl SBB060190 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.3 OCC(O)CCl SBB060480 [0,0,0,0,0,0|1,0,0]=1 14 B4R0.1 CC(Br)CBr SBB060202 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 CC(Br)CCl SBB061477 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 CC(C)CBr SBB059932 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 CC(C)NN SBB002129 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 CC(Cl)CCl SBB059979 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CCC(C)Br SBB059931 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CCN(C)N SBB107453 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 ClC(Br)CBr SBB059976 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 NCC(=O)O SBB071447 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 NCC(F)F SBB009831 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 O=C(O)CBr SBB053569 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 OCC(F)F SBB021966 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.2 BrCCCBr SBB060203 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.2 CCCCBr SBB059930 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.2 CNCCI SBB071605 [1,0,0,0,0,0|3,0,0]=4 29 B4R0.2 COCCBr SBB007906 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.2 ClCCCBr SBB058669 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.2 ClCCCCl SBB040918 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.2 OCCCBr SBB054750 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.2 [NH2+](CC)CC SBB059849 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.1 C#CC(O)CCC SBB067434 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.1 CCC(O)COC SBB072708 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.1 CCCC(C)CO SBB061282 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.1 CCCC(O)CC SBB061363 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.1 CCNC(C)CO SBB046531 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.1 CNC(C)CCO SBB046542 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.1 COCC(O)CN SBB051203 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.1 OC(CBr)CCBr SBB007842 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.1 OCNC(=O)CCl SBB004273 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.3 C#CC(O)C(C)C SBB009138 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 CC(CN)C(=O)O SBB061656 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.3 CC(CO)[N+](=O)[O-] SBB108844 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 CCC(Br)C(=O)O SBB040791 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 CCC(C)C(C)C SBB061452 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 NC(=O)C(N)CO SBB004161 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.3 NC(CO)C(=O)O SBB061655 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.3 NCC(N)C(=O)O SBB060844 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 NC[C@H](O)C(=O)O SBB062829 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.3 O=C(O)C(Br)CBr SBB068302 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 O=C(O)C(O)CCl SBB072606 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.3 OC(=O)[C@@H](CN)N SBB005812 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.8 C#CC(C)(O)CC SBB002148 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.8 CC(C)(CN)CN SBB061381 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.8 CC(C)(CN)CO SBB028181 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.8 CC(C)(CO)CO SBB056814 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.8 CCC(C)(O)CC SBB060948 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.8 OCC(C)(CO)N SBB004360 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.9 C=CC(CCl)OC SBB061093 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.9 CCC(C=O)CC SBB059875 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.9 CCC(CC)CBr SBB059935 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.9 CCC(CC)CN SBB028171 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.9 CCC(CC)CO SBB059900 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.9 CCC(CN)OC SBB302370 [0,1,0,0,0,0|2,0,0]=3 68 B6R1.2 BrC1CCCC1 SBB040823 [0,0,0,1,0,0|3,0,0]=4 69 B6R1.2 F[C@H]1CCNC1 SBB085616 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.2 N1CCC(N)C1 SBB027337 [0,0,0,1,0,0|3,0,0]=4 71 B6R1.2 NC1CCCC1 SBB040467 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.2 NC1CCNC1 SBB003982 [0,0,0,1,0,0|3,0,0]=4 73 B6R1.2 OC1CCNC1 SBB056152 [0,0,0,1,0,0|2,0,0]=3 74 B6R1.2 O[C@H]1CCNC1 SBB004272 [0,0,0,1,0,0|2,0,0]=3 75 B6R1.2 O[C@H]1CCNC1 SBB027336 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.2 O[C@H]1CCOC1 SBB062959 [0,0,0,1,0,0|1,0,0]=2 77 B6R1.6 BrCC1CCC1 SBB054975 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.6 NCC1CCC1 SBB108847 [0,0,0,1,0,0|3,0,0]=4 79 B6R1.7 CC1(CCl)CO1 SBB054966 [0,0,0,1,0,0|2,0,0]=3 80 B6R1.7 CC1(CO)CC1 SBB084505 [0,0,0,1,0,0|2,0,0]=3 81 B3R0.1 BrCCBr SBB040806 [2,0,0,0,0,0|2,0,0]=4 82 B3R0.1 CCCBr SBB040931 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.1 ClCCCl SBB040805 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 NCCBr SBB005857 [2,0,0,0,0,0|2,0,0]=4 85 B3R0.1 NCCCl SBB005775 [2,0,0,0,0,0|2,0,0]=4 86 B3R0.1 OCCBr SBB058668 [2,0,0,0,0,0|1,0,0]=3 87 B3R0.1 [NH3+]CCBr SBB060242 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.2 CC(C)Br SBB060452 [2,0,0,0,0,0|1,0,0]=3 89 B5R0.1 CC(C)CCBr SBB061181 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.1 CC(C)CCO SBB060162 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.1 CC(C)CNN SBB042741 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.1 COCC(=O)O SBB061376 [1,1,0,0,0,0|0,0,2]=4 93 B5R0.4 CC(C)(C)NO SBB056490 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.5 CC(Br)C(=O)O SBB060286 [1,1,0,0,0,0|1,0,1]=4 95 B5R0.5 CC(Br)C(Cl)Br SBB059977 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.5 CC(Br)C(Cl)Cl SBB060490 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.5 CC(O)C(=O)O SBB065762 [1,1,0,0,0,0|0,0,1]=3 98 B5R0.2 BrCCCCBr SBB060204 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.2 CC#CCCO SBB009118 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.2 CCC#CCO SBB009120 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.2 CCCCCBr SBB059933 [1,1,0,0,0,0|2,0,0]=4 102 B5R0.2 CCCCCCl SBB059951 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.2 CCOCCBr SBB008332 [1,1,0,0,0,0|2,0,0]=4 104 B5R0.2 CCOCCCl SBB061015 [1,1,0,0,0,0|2,0,0]=4 105 B5R0.2 CCOCCN SBB072161 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.2 CCSCCN SBB017894 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.2 CNCCCN SBB059823 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.2 CSCCCO SBB056451 [1,1,0,0,0,0|0,1,0]=3 109 B5R0.2 FCCCCBr SBB087044 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.2 N#CCCCBr SBB054746 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.2 N#CCCCCl SBB061739 [1,1,0,0,0,0|2,0,0]=4 112 B5R0.2 NCCCCN SBB059998 [1,1,0,0,0,0|2,0,0]=4 113 B5R0.2 OCCCCCl SBB002444 [1,1,0,0,0,0|1,0,0]=3 114 B7R0.2 CC(CO)CN(C)C SBB046544 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.2 CCC(C)CC(=O)O SBB008180 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.2 CCC(O)CN(C)C SBB061151 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.2 NC[C@@H](O)CC(=O)O SBB065945 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.3 CCNCC(O)CC SBB072921 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.3 CCOCC(O)CN SBB017905 [0,2,0,0,0,0|1,0,0]=3 120 B7R0.3 OC[C@H](CCSC)N SBB006701 [0,2,0,0,0,0|1,1,0]=4 121 B7R0.5 CCCC(C)C(C)O SBB061491 [0,2,0,0,0,0|2,0,0]=4 122 B7R0.5 NC(CCO)C(=O)O SBB065734 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.5 NCCC(O)C(=O)O SBB066010 [0,2,0,0,0,0|1,0,1]=4 124 B7R0.7 CCCC(O)CCC SBB061327 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.7 CCNC(C)CCO SBB046562 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.7 O=C(NCO)NCO SBB071713 [0,2,0,0,0,0|0,0,2]=4 127 B7R0.10 COC(=O)C(N)CO SBB004026 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.10 OCC(Br)C(Br)CO SBB070873 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.10 OC[C@H]([C@@H](C)CC)N SBB027248 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.10 OC\C(Br)=C(/Br)CO SBB085184 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.12 CCCC(CO)CO SBB059211 [0,2,0,0,0,0|1,0,0]=3 132 B7R0.13 CC(C)(CO)C(=O)O SBB053589 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.14 CCC(O)C(C)(C)C SBB008540 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.14 NCC(O)C(F)(F)F SBB085731 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.14 OC(CBr)C(F)(F)F SBB091515 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.15 CCC(CC)C(=O)O SBB061341 [0,2,0,0,0,0|2,0,0]=4 137 B7R0.15 O=C(O)C(CBr)CBr SBB069082 [0,2,0,0,0,0|2,0,0]=4 138 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.18 CC(CO)(CO)CO SBB060191 [0,2,0,0,0,0|0,0,0]=2 141 B7R0.18 CCC(O)(CC)CC SBB061141 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.18 NC(CO)(CO)CO SBB017546 [0,2,0,0,0,0|0,0,0]=2 143 B7R0.18 OCC(CO)(CO)N SBB006714 [0,2,0,0,0,0|0,0,0]=2 144 B5R1.2 OC1CNC1 SBB056270 [1,0,0,1,0,0|1,0,0]=3 145 B5R1.3 BrCC1CC1 SBB054967 [1,0,0,1,0,0|2,0,0]=4 146 B5R1.3 NCC1CC1 SBB047771 [1,0,0,1,0,0|2,0,0]=4 147 B5R1.3 OCC1CC1 SBB059473 [1,0,0,1,0,0|1,0,0]=3 148 B7R1.1 BrCC1CCCO1 SBB003909 [0,1,0,1,0,0|2,0,0]=4 149 B7R1.1 BrCC1OCCO1 SBB070708 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.1 ClCC1CCCO1 SBB008957 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.1 NCC1CCCO1 SBB028168 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.1 O=CC1CCOC1 SBB052278 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.1 OCC1CCCC1 SBB008516 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.1 OCC1CCCO1 SBB058567 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.1 OCC1CCNC1 SBB046413 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.1 OCC1OCCO1 SBB059646 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.1 OC[C@H]1CCCN1 SBB027252 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.2 O=C1C[C@H](O)CO1 SBB055783 [0,1,0,1,0,0|0,0,1]=3 159 B7R1.3 ClC1CCOCC1 SBB070678 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.3 N1CCCC(O)C1 SBB004193 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.3 NC1CCCOC1 SBB012974 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.3 NC1CCOCC1 SBB014873 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.3 NC1CCOCC1 SBB069906 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.3 OC1CCCCC1 SBB060483 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.3 OC1CCCCO1 SBB055947 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.3 OC1CCCNC1 SBB027351 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.3 OC1CCNCC1 SBB027346 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.3 OC1CCOCC1 SBB055945 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.4 N[C@@H]1CSC[C@H]1O SBB014689 [0,1,0,1,0,0|1,1,0]=4 170 B7R1.4 OC1CCCC1Cl SBB060196 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.4 O[C@H]1CCC[C@H]1O SBB008502 [0,1,0,1,0,0|1,0,0]=3 172 B7R1.10 O=C1CC(CO)C1 SBB054867 [0,1,0,1,0,0|1,0,1]=4 173 B7R1.25 CC1(CN)COC1 SBB303303 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.25 CC1(CO)COC1 SBB006512 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.25 CC1(CO)COC1 SBB009078 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.29 OCC1(CO)CC1 SBB054861 [0,1,0,1,0,0|1,0,0]=3