0 B5R0.1 C=C(C)CON F31248 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CCC[C@H](C)N P14575 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CCC[C@H](C)N Y10887 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CCOC(N)=S A11227 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 CN(C)CC=O D88083 [0,0,0,0,0,0|1,1,2]=4 5 B5R0.1 CN(C)CCO D93012 [0,0,0,0,0,0|1,1,1]=3 6 B5R0.1 C[C@H](O)CCN 83616 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 C[S+](C)CCCl 77752 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 C\C(I)=C/CI AC8880 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 C\C(I)=C\CI AC3855 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.1 O=C(O)\C=C\Br AC1121 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 O=C(O)\C=C\I W15430 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CC(=N)NN C74999 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 C[C@H](Br)CN F11189 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C[C@H](Br)CO W17591 [1,0,0,0,0,0|1,1,1]=4 20 B4R0.1 C[C@H](Cl)CN Y14715 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 C[C@H](N)CF AC1136 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C[C@H](N)CF AC6177 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 N=C(N)CO 20678 [1,0,0,0,0,0|2,1,0]=4 25 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|2,1,0]=4 28 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.2 CCCCN T70838 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 CCONC AT14498 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 COCCI A50601 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 CSCCN D73275 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 NCCCS A11074 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.2 N\C=C\C=O W10858 [1,0,0,0,0,0|1,1,1]=4 35 B4R0.2 OCCCS D78398 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.2 SCCCBr 77989 [1,0,0,0,0,0|1,0,2]=4 37 B6R0.1 C=C=CC(=O)OC F20885 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.1 CCNC(=O)CO 79517 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.1 CCO[C@@H](C)CO 91003 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.1 CNC(=O)CCN C75423 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.1 CNC(=O)CCO AC6610 [0,1,0,0,0,0|1,1,1]=4 42 B6R0.1 CNC(=O)CCS A11187 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.1 COC(=O)OCCl R10013 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.1 COC(=O)\C=C\I C10406 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.1 N[C@H](CS)CCS F52529 [0,1,0,0,0,0|1,0,2]=4 46 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,1,0,0,0,0|1,1,1]=4 47 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,1,0,0,0,0|1,1,1]=4 48 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,1,0,0,0,0|1,1,1]=4 49 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,1,0,0,0,0|1,1,1]=4 50 B6R0.2 C[C@H](N)CN(C)C 76720 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.2 C[C@H](O)CN(C)C A11394 [0,1,0,0,0,0|1,1,1]=4 52 B6R0.3 C=C(CBr)C(=O)O 74879 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.3 CC(C)C(=O)CCl D94573 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 CC(C)[C@@H](C)CO D93394 [0,1,0,0,0,0|0,1,2]=4 55 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.3 CN(C)C(=O)CN FD21613 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.3 COC(=O)N(C)C D93880 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.3 CSC(=S)N(C)C D93298 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.4 C#CCNC(C)=O 78861 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.4 C#CCOC(C)C 79308 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.4 C=C(C)CCCBr 71968 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.4 CC(=O)CCC=O P17049 [0,1,0,0,0,0|1,1,1]=4 63 B6R0.4 CC(=O)CCCBr 25631 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.4 CC(=O)OCCN W11955 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.4 CC(C)CCC=O 31143 [0,1,0,0,0,0|0,1,2]=4 66 B6R0.4 CC(C)OCCBr 33996 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.4 CC(C)OCCN T71353 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.4 O=C(O)\C=C\CCl 11303 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.5 CC(C)(C)C=NO AR2360 [0,1,0,0,0,0|1,1,1]=4 70 B6R0.5 CC(C)(C)CCI D86336 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.5 CC(C)(F)CCN W17442 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.5 CC(C)(O)CCN A51232 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.5 C[Si](C)(C)CCS 74594 [0,1,0,0,0,0|0,1,1]=3 74 B6R0.5 C[Si](C)(C)\C=C\I 12266 [0,1,0,0,0,0|1,1,1]=4 75 B6R1.2 BrC1=NSC=C1 27111 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 C=C1CCNC1 F13598 [0,0,0,1,0,0|1,0,2]=4 77 B6R1.2 CC1=CC=CN1 23756 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.2 CC1=CNC=C1 59365 [0,0,0,1,0,0|1,0,2]=4 79 B6R1.2 CC1=CNN=C1 AT22811 [0,0,0,1,0,0|2,0,1]=4 80 B6R1.2 CC1=CNN=N1 27289 [0,0,0,1,0,0|3,0,0]=4 81 B6R1.2 CC1=COC=C1 W18310 [0,0,0,1,0,0|0,1,2]=4 82 B6R1.2 CC1=NNN=C1 D94600 [0,0,0,1,0,0|3,0,0]=4 83 B6R1.2 CC1=NOC=C1 35767 [0,0,0,1,0,0|1,1,1]=4 84 B6R1.2 C[C@H]1CCNC1 69327 [0,0,0,1,0,0|1,0,2]=4 85 B6R1.2 C[C@H]1CCSC1 70016 [0,0,0,1,0,0|0,0,2]=3 86 B6R1.2 IC1=COCC1 P19286 [0,0,0,1,0,0|3,0,0]=4 87 B6R1.2 NC1=CSC=C1 D77326 [0,0,0,1,0,0|1,0,2]=4 88 B6R1.2 NC1=CSN=C1 83206 [0,0,0,1,0,0|2,0,1]=4 89 B6R1.2 NC1=CSN=C1 85313 [0,0,0,1,0,0|2,0,1]=4 90 B6R1.2 N[C@H]1CCSC1 70834 [0,0,0,1,0,0|1,0,2]=4 91 B6R1.2 O=C1CNCN1 25530 [0,0,0,1,0,0|3,0,0]=4 92 B6R1.2 O[C@H]1CCSC1 50208 [0,0,0,1,0,0|1,0,2]=4 93 B6R1.2 SC1=CSC=C1 79297 [0,0,0,1,0,0|1,0,2]=4 94 B6R1.3 BrCCC1CC1 32177 [0,0,0,1,0,0|1,0,2]=4 95 B6R1.3 ICCC1CC1 73383 [0,0,0,1,0,0|1,0,2]=4 96 B6R1.5 CC1CC(=O)C1 P12177 [0,0,0,1,0,0|2,0,1]=4 97 B6R1.5 CC1CC(N)C1 72358 [0,0,0,1,0,0|1,0,2]=4 98 B6R1.5 CN1CC(Cl)C1 P18477 [0,0,0,1,0,0|2,0,1]=4 99 B6R1.5 CN1CC(N)C1 37022 [0,0,0,1,0,0|2,0,1]=4 100 B6R1.5 CN1CC(O)C1 37023 [0,0,0,1,0,0|1,1,1]=4 101 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,0,0,1,0,0|3,0,0]=4 102 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,0,0,1,0,0|1,0,2]=4 103 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,0,0,1,0,0|1,0,2]=4 104 B6R1.5 O=C1CC(O)C1 P12929 [0,0,0,1,0,0|1,1,1]=4 105 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,0,0,1,0,0|0,1,2]=4 106 B6R1.9 CC1(C)C[C@@H]1N 69330 [0,0,0,1,0,0|1,0,2]=4 107 B3R0.1 C[Se][Se]C H10908 [2,0,0,0,0,0|2,0,0]=4 108 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|1,1,0]=4 109 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|1,1,0]=4 110 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|1,1,0]=4 111 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|1,1,0]=4 112 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|1,0,0]=3 113 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|1,1,0]=4 114 B5R0.3 CCC(=O)CN S11993 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.3 CC[C@H](C)CN 88665 [1,1,0,0,0,0|0,0,2]=4 116 B5R0.3 CN[C@@H](C)CO AC8719 [1,1,0,0,0,0|0,1,1]=4 117 B5R0.3 CN[C@@H](C)CO C77593 [1,1,0,0,0,0|0,1,1]=4 118 B5R0.3 CN[C@@H](C)CO D80042 [1,1,0,0,0,0|0,1,1]=4 119 B5R0.3 CN[C@@H](C)CO D80344 [1,1,0,0,0,0|0,1,1]=4 120 B5R0.3 CN[C@@H](C)CO D82586 [1,1,0,0,0,0|0,1,1]=4 121 B5R0.3 COC(=S)SC Y14680 [1,1,0,0,0,0|2,0,0]=4 122 B5R0.3 CO[C@@H](C)CN 91001 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.3 CO[C@@H](C)CO 91002 [1,1,0,0,0,0|0,1,1]=4 124 B5R0.3 C[C@@H](CN)CCl 72948 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.3 C[C@@H](CO)CBr AB3182 [1,1,0,0,0,0|0,1,1]=4 126 B5R0.4 CC(C)(Br)CN 55595 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.4 CC(C)(Cl)CCl H11156 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.4 CC(C)(F)CBr 29918 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.4 CC(C)(F)CO P17817 [1,1,0,0,0,0|0,1,1]=4 130 B5R0.4 CC(C)(O)CBr A11164 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.5 CC(=O)C(N)=S 93979 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.5 CC(=S)N(C)C 76921 [1,1,0,0,0,0|1,0,0]=3 134 B5R0.5 CN(C)C(=N)N 71417 [1,1,0,0,0,0|2,0,0]=4 135 B5R0.2 NC\C=C\CN E70437 [1,1,0,0,0,0|1,0,0]=3 136 B7R0.2 CC(C)NC(=O)CBr A12824 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.2 CC(C)NC(=O)CI A11046 [0,2,0,0,0,0|1,0,1]=4 138 B7R0.2 CC(C)OC(=O)CN FD21588 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|0,1,1]=4 140 B7R0.3 COC(=O)\C=C\CCl AT12623 [0,2,0,0,0,0|2,0,0]=4 141 B7R0.3 COC(=O)\C=C\CN AT20770 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.10 C=C(CCl)C(=O)OC 36746 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.14 CC(C)(C)C(=O)CN F11054 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.14 CC(C)(C)C(=O)CO F50563 [0,2,0,0,0,0|0,1,1]=4 145 B7R0.6 CC(C)=CCC(=O)O 24307 [0,2,0,0,0,0|0,1,0]=3 146 B7R0.8 C[Si](C)(C)\C=C\CO A12674 [0,2,0,0,0,0|0,2,0]=4 147 B5R1.2 C=C1COC1 P17999 [1,0,0,1,0,0|0,1,1]=4 148 B5R1.2 C[C@H]1CCN1 98100 [1,0,0,1,0,0|1,0,1]=4 149 B5R1.2 C[C@H]1CCN1 P21034 [1,0,0,1,0,0|1,0,1]=4 150 B5R1.2 NC1CSC1 39038 [1,0,0,1,0,0|1,0,1]=4 151 B5R1.3 ICC1CC1 P19124 [1,0,0,1,0,0|1,0,1]=4 152 B5R1.4 CC1CC1N 72192 [1,0,0,1,0,0|1,0,1]=4 153 B5R1.4 CC1CC1N 72742 [1,0,0,1,0,0|1,0,1]=4 154 B5R1.5 CC1(C)CN1 56316 [1,0,0,1,0,0|1,0,1]=4 155 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|0,0,0]=2 156 B7R1.1 BrCC1=CCCC1 37275 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.1 COC1=CCCC1 D93350 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.1 O=CC1=CCCC1 26227 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.1 OCC1=CSN=C1 83209 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|0,1,1]=4 161 B7R1.2 CC1=COC(S)=N1 W16843 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.2 CC1=CSC(Br)=C1 C15930 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.2 CC1=CSC(C)=C1 O10605 [0,1,0,1,0,0|0,0,2]=4 164 B7R1.3 BrC1=CCCNC1 D97153 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.3 BrC1=CCOCC1 C90119 [0,1,0,1,0,0|1,1,0]=4 166 B7R1.3 CC1=CCNCC1 A11257 [0,1,0,1,0,0|1,0,0]=3 167 B7R1.3 FC1=CCNCC1 P20375 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.3 O=C1C=CCOC1 O10790 [0,1,0,1,0,0|1,1,0]=4 169 B7R1.3 O=C1CSCCN1 23643 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.4 BrC1=C(Br)CCC1 79351 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.4 CC1=C(C)NC=C1 F20873 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|0,1,1]=4 173 B7R1.4 CC1=CSC=C1N P10841 [0,1,0,1,0,0|0,0,2]=4 174 B7R1.4 CC1=NSC=C1Br 20343 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.4 CC1=NSC=C1N 75880 [0,1,0,1,0,0|1,0,1]=4 176 B7R1.4 O[C@H]1CCC=C1Br D79898 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.6 N#CC=C1CCC1 P11568 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.6 N#CC=C1CNC1 C11489 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.22 O=C(CO)C1CC1 E72699 [0,1,0,1,0,0|0,1,1]=4