0 B8R1.4 C1C(=O)COCC1=O TS39664 [0,0,0,0,0,0|2,0,1]=3 1 B8R1.4 C1C(=O)CSCC1=O TS86965 [0,0,0,0,0,0|2,0,1]=3 2 B8R1.4 C1C(=O)NC(=O)CN1 TS59350 [0,0,0,0,0,0|3,0,0]=3 3 B8R1.4 C1C(=O)OC(=O)CO1 TS32177 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.4 C1C(=O)OC(=S)CO1 TS36655 [0,0,0,0,0,0|3,0,0]=3 5 B8R1.4 C1CC(=CC(=O)C1)Br TS13615 [0,0,0,0,0,0|1,0,0]=1 6 B8R1.4 C1CC(=CC(=O)C1)N TS39297 [0,0,0,0,0,0|1,0,0]=1 7 B8R1.4 C1CC(=O)CC(=O)C1 TS39841 [0,0,0,0,0,0|1,0,1]=2 8 B8R1.4 C1CC(=O)NC(=O)C1 TS04369 [0,0,0,0,0,0|2,0,0]=2 9 B8R1.4 C1CC(=O)OC(=O)C1 TS56168 [0,0,0,0,0,0|2,0,0]=2 10 B8R1.4 C1CNC(=O)CC1=O TS00654 [0,0,0,0,0,0|2,0,1]=3 11 B8R1.4 C1CNC(=O)CC1N TS02971 [0,0,0,0,0,0|2,0,2]=4 12 B8R1.4 C1CNC(=O)CC1O TS03134 [0,0,0,0,0,0|2,0,2]=4 13 B8R1.4 C1CNC(=O)C[C@@H]1O TS04536 [0,0,0,0,0,0|2,0,2]=4 14 B8R1.4 C1CNC(=O)NC1=O TS32045 [0,0,0,0,0,0|3,0,0]=3 15 B8R1.4 C1CNC(=O)OC1=O TS04515 [0,0,0,0,0,0|3,0,0]=3 16 B8R1.4 C1NC(=O)NC(=O)N1 TS04518 [0,0,0,0,0,0|4,0,0]=4 17 B8R1.4 CC1=CC(=O)CCC1 TS04198 [0,0,0,0,0,0|0,0,0]=0 18 B8R1.4 CC1=CC(CCC1)O TS31949 [0,0,0,0,0,0|0,0,2]=2 19 B8R1.4 CC1=CCC=C(C1)C TS04144 [0,0,0,0,0,0|1,0,3]=4 20 B8R1.4 CC1=CCCC(=O)O1 TS31918 [0,0,0,0,0,0|1,0,1]=2 21 B8R1.4 CC1CC(=O)CCN1 TS59976 [0,0,0,0,0,0|1,0,2]=3 22 B8R1.4 CC1CC(=O)CCO1 TS87534 [0,0,0,0,0,0|1,0,2]=3 23 B8R1.4 CC1CCCC(=C1)C TS48310 [0,0,0,0,0,0|1,0,1]=2 24 B8R1.4 CC1CCCC(=O)O1 TS04447 [0,0,0,0,0,0|1,0,1]=2 25 B8R1.4 CC1CCCC(C1)C TS04353 [0,0,0,0,0,0|1,0,3]=4 26 B8R1.4 CC1CCCC(C1)C TS06754 [0,0,0,0,0,0|1,0,3]=4 27 B8R1.4 CC1CCCC(N1)C TS00705 [0,0,0,0,0,0|2,0,2]=4 28 B8R1.4 CC1CCN=C(S1)N TS05581 [0,0,0,0,0,0|3,0,1]=4 29 B8R1.4 CC1CCNC(=N)C1 TS45483 [0,0,0,0,0,0|2,0,2]=4 30 B8R1.4 CC1CCOC(=O)C1 TS32063 [0,0,0,0,0,0|1,0,2]=3 31 B8R1.4 CN1CCC=C(C1)Br TS21402 [0,0,0,0,0,0|2,0,2]=4 32 B8R1.4 CN1CCCC(=O)C1 TS46998 [0,0,0,0,0,0|1,0,1]=2 33 B8R1.4 CN1CCCC(C1)N TS46440 [0,0,0,0,0,0|2,0,2]=4 34 B8R1.4 CN1CCCC(C1)O TS32155 [0,0,0,0,0,0|1,0,3]=4 35 B8R1.4 CN1CCC[C@@H](C1)N TS89342 [0,0,0,0,0,0|2,0,2]=4 36 B8R1.4 CN1CCC[C@@H](C1)N TS90187 [0,0,0,0,0,0|2,0,2]=4 37 B8R1.4 CN1CCC[C@@H](C1)O TS90969 [0,0,0,0,0,0|1,0,3]=4 38 B8R1.4 CN1CCC[C@H](C1)N TS91342 [0,0,0,0,0,0|2,0,2]=4 39 B8R1.4 CN1CCC[C@H](C1)O TS90931 [0,0,0,0,0,0|1,0,3]=4 40 B8R1.4 C[C@@H]1CC(=O)CCO1 TS91794 [0,0,0,0,0,0|1,0,2]=3 41 B8R1.4 C[C@@H]1CCCC(=O)C1 TS31940 [0,0,0,0,0,0|0,0,2]=2 42 B8R1.4 C[C@@H]1CCCC(=O)O1 TS04430 [0,0,0,0,0,0|1,0,1]=2 43 B8R1.4 C[C@@H]1CCC[C@@H](N1)C TS55822 [0,0,0,0,0,0|2,0,2]=4 44 B8R1.4 C[C@@H]1COCC(=O)N1 TS04524 [0,0,0,0,0,0|2,0,1]=3 45 B8R1.4 C[C@H]1CC(=O)CCO1 TS86799 [0,0,0,0,0,0|1,0,2]=3 46 B8R1.4 Cc1cc(=O)[nH]nc1 TS31816 [0,0,0,0,0,0|2,0,1]=3 47 B8R1.4 Cc1cc(ccn1)Br TS20656 [0,0,0,0,0,0|2,0,2]=4 48 B8R1.4 Cc1cc(ccn1)Br TS85446 [0,0,0,0,0,0|2,0,2]=4 49 B8R1.4 Cc1cc(ccn1)Cl TS42660 [0,0,0,0,0,0|2,0,2]=4 50 B8R1.4 Cc1cc(ccn1)Cl TS71029 [0,0,0,0,0,0|2,0,2]=4 51 B8R1.4 Cc1cc(ccn1)F TS04247 [0,0,0,0,0,0|2,0,2]=4 52 B8R1.4 Cc1cc(ccn1)I TS22520 [0,0,0,0,0,0|2,0,2]=4 53 B8R1.4 Cc1cc(ccn1)N TS93456 [0,0,0,0,0,0|2,0,2]=4 54 B8R1.4 Cc1cc(ccn1)O TS03105 [0,0,0,0,0,0|1,0,3]=4 55 B8R1.4 Cc1cc(cnc1)Br TS65935 [0,0,0,0,0,0|2,0,2]=4 56 B8R1.4 Cc1cc(cnc1)C TS31757 [0,0,0,0,0,0|2,0,2]=4 57 B8R1.4 Cc1cc(cnc1)Cl TS66000 [0,0,0,0,0,0|2,0,2]=4 58 B8R1.4 Cc1cc(cnc1)F TS70587 [0,0,0,0,0,0|2,0,2]=4 59 B8R1.4 Cc1cc(cnc1)N TS02653 [0,0,0,0,0,0|2,0,2]=4 60 B8R1.4 Cc1cc(cnc1)O TS70616 [0,0,0,0,0,0|1,0,3]=4 61 B8R1.4 Cc1cc(ncn1)C TS02936 [0,0,0,0,0,0|3,0,1]=4 62 B8R1.4 Cc1cc(ncn1)Cl TS03167 [0,0,0,0,0,0|3,0,1]=4 63 B8R1.4 Cc1cc(ncn1)N TS86037 [0,0,0,0,0,0|3,0,1]=4 64 B8R1.4 Cc1cc(ncn1)O TS71161 [0,0,0,0,0,0|2,0,2]=4 65 B8R1.4 Cc1cc(nnc1)Cl TS00181 [0,0,0,0,0,0|3,0,1]=4 66 B8R1.4 Cc1cc[nH]c(=O)n1 TS87771 [0,0,0,0,0,0|2,0,2]=4 67 B8R1.4 Cc1cccc(c1)Br TS39711 [0,0,0,0,0,0|1,0,3]=4 68 B8R1.4 Cc1cccc(c1)C TS04101 [0,0,0,0,0,0|1,0,3]=4 69 B8R1.4 Cc1cccc(c1)Cl TS36194 [0,0,0,0,0,0|1,0,3]=4 70 B8R1.4 Cc1cccc(c1)F TS31827 [0,0,0,0,0,0|1,0,3]=4 71 B8R1.4 Cc1cccc(c1)I TS49342 [0,0,0,0,0,0|1,0,3]=4 72 B8R1.4 Cc1cccc(c1)N TS04111 [0,0,0,0,0,0|1,0,3]=4 73 B8R1.4 Cc1cccc(c1)N TS40126 [0,0,0,0,0,0|1,0,3]=4 74 B8R1.4 Cc1cccc(c1)O TS31767 [0,0,0,0,0,0|0,0,4]=4 75 B8R1.4 Cc1cccc(c1)S TS05038 [0,0,0,0,0,0|0,1,3]=4 76 B8R1.4 Cc1cccn(=O)c1 TS02882 [0,0,0,0,0,0|1,0,3]=4 77 B8R1.4 Cc1ccnc(c1)Br TS08333 [0,0,0,0,0,0|2,0,2]=4 78 B8R1.4 Cc1ccnc(c1)C TS07700 [0,0,0,0,0,0|2,0,2]=4 79 B8R1.4 Cc1ccnc(c1)Cl TS55236 [0,0,0,0,0,0|2,0,2]=4 80 B8R1.4 Cc1ccnc(c1)F TS85429 [0,0,0,0,0,0|2,0,2]=4 81 B8R1.4 Cc1ccnc(c1)I TS33096 [0,0,0,0,0,0|2,0,2]=4 82 B8R1.4 Cc1ccnc(c1)O TS01045 [0,0,0,0,0,0|1,0,3]=4 83 B8R1.4 c1c([nH]cnc1=O)S TS05324 [0,0,0,0,0,0|3,0,1]=4 84 B8R1.4 c1c(cn[nH]c1=O)I TS87733 [0,0,0,0,0,0|3,0,1]=4 85 B8R1.4 c1c(cn[nH]c1=O)N TS87794 [0,0,0,0,0,0|3,0,1]=4 86 B7R1.3 C1CC(=O)CNC1 TS02886 [1,0,0,0,0,0|1,0,1]=3 87 B7R1.3 C1CC(=O)CNC1 TS59353 [1,0,0,0,0,0|1,0,1]=3 88 B7R1.3 C1CC(=O)COC1 TS22954 [1,0,0,0,0,0|1,0,1]=3 89 B7R1.3 C1CC(=O)COC1 TS89862 [1,0,0,0,0,0|1,0,1]=3 90 B7R1.3 C1CC(=O)CSC1 TS90226 [1,0,0,0,0,0|1,0,1]=3 91 B7R1.3 C1CC=CC(=O)C1 TS39840 [1,0,0,0,0,0|0,0,0]=1 92 B7R1.3 C1CC=CC(C1)Br TS11359 [1,0,0,0,0,0|1,0,1]=3 93 B7R1.3 C1CC=CC(C1)Cl TS04653 [1,0,0,0,0,0|1,0,1]=3 94 B7R1.3 C1CC=CC(C1)O TS59964 [1,0,0,0,0,0|0,0,2]=3 95 B7R1.3 C1CCC(=CC1)Cl TS04654 [1,0,0,0,0,0|1,0,1]=3 96 B7R1.3 C1CCC(=O)CC1 TS31441 [1,0,0,0,0,0|0,0,2]=3 97 B7R1.3 C1CCNC(=N)C1 TS05957 [1,0,0,0,0,0|2,0,1]=4 98 B7R1.3 C1CCNC(=O)C1 TS01420 [1,0,0,0,0,0|1,0,1]=3 99 B7R1.3 C1CCOC(=O)C1 TS01892 [1,0,0,0,0,0|1,0,1]=3 100 B7R1.3 C1CNC(=O)CN1 TS59349 [1,0,0,0,0,0|2,0,1]=4 101 B7R1.3 C1CNC(=O)NC1 TS59429 [1,0,0,0,0,0|2,0,1]=4 102 B7R1.3 C1CNCCC1=O TS02248 [1,0,0,0,0,0|1,0,2]=4 103 B7R1.3 C1CNCCC1=O TS71284 [1,0,0,0,0,0|1,0,2]=4 104 B7R1.3 C1COC(=O)C=C1 TS03767 [1,0,0,0,0,0|1,0,0]=2 105 B7R1.3 C1COC(=O)CO1 TS31576 [1,0,0,0,0,0|2,0,1]=4 106 B7R1.3 C1COC(=O)OC1 TS31584 [1,0,0,0,0,0|2,0,1]=4 107 B7R1.3 C1COCC(=O)N1 TS01573 [1,0,0,0,0,0|2,0,1]=4 108 B7R1.3 C1COCCC1=O TS59431 [1,0,0,0,0,0|1,0,2]=4 109 B7R1.3 C1CSCCC1=O TS59432 [1,0,0,0,0,0|1,0,2]=4 110 B7R1.3 C1NC(=CC=N1)N TS31399 [1,0,0,0,0,0|3,0,0]=4 111 B7R1.3 CC1CC=CC=C1 TS03676 [1,0,0,0,0,0|0,0,3]=4 112 B7R1.3 CC1CCCCC1 TS02317 [1,0,0,0,0,0|0,0,3]=4 113 B7R1.3 CC1CCCCO1 TS31512 [1,0,0,0,0,0|1,0,2]=4 114 B7R1.3 CC1CCCNC1 TS70672 [1,0,0,0,0,0|1,0,2]=4 115 B7R1.3 CN1CCCCC1 TS03834 [1,0,0,0,0,0|1,0,2]=4 116 B7R1.3 C[C@@H]1CCCCN1 TS03835 [1,0,0,0,0,0|1,0,2]=4 117 B7R1.3 Cc1ccccc1 TS71861 [1,0,0,0,0,0|0,0,3]=4 118 B7R1.3 Cc1ccccn1 TS71881 [1,0,0,0,0,0|1,0,2]=4 119 B7R1.3 Cc1ccccn1 TS93768 [1,0,0,0,0,0|1,0,2]=4 120 B7R1.3 Cc1cccnc1 TS39719 [1,0,0,0,0,0|1,0,2]=4 121 B7R1.3 Cc1cccnn1 TS70675 [1,0,0,0,0,0|2,0,1]=4 122 B7R1.3 Cc1ccncc1 TS02242 [1,0,0,0,0,0|1,0,2]=4 123 B7R1.3 Cc1ccncn1 TS71236 [1,0,0,0,0,0|2,0,1]=4 124 B7R1.3 Cc1ccnnc1 TS03181 [1,0,0,0,0,0|2,0,1]=4 125 B7R1.3 c1ccoc(=O)c1 TS03711 [1,0,0,0,0,0|1,0,2]=4 126 B7R1.3 c1coccc1=O TS39928 [1,0,0,0,0,0|1,0,2]=4 127 B9R1.2 C1CNC(=O)CC1CN TS90526 [0,1,0,0,0,0|1,0,2]=4 128 B9R1.2 C1CNC(=O)CC1CO TS87561 [0,1,0,0,0,0|1,0,2]=4 129 B9R1.2 CCN1CCCC(=O)C1 TS11774 [0,1,0,0,0,0|1,0,1]=3 130 B9R1.2 CCN1CCCC(=O)C1 TS36243 [0,1,0,0,0,0|1,0,1]=3 131 B9R1.2 COC1=CC(=O)CCC1 TS05158 [0,1,0,0,0,0|0,0,0]=1 132 B9R1.2 COc1cc(=O)[nH]nc1 TS85110 [0,1,0,0,0,0|2,0,1]=4 133 B9R1.2 COc1cc[nH]c(=O)c1 TS71209 [0,1,0,0,0,0|1,0,2]=4 134 B9R1.2 Cc1cc(ccn1)C=O TS02448 [0,1,0,0,0,0|1,0,2]=4 135 B9R1.2 Cc1cc(cnc1)C=O TS01158 [0,1,0,0,0,0|1,0,2]=4 136 B9R1.2 Cc1ccnc(c1)C=O TS03178 [0,1,0,0,0,0|1,0,2]=4 137 B9R1.2 c1c([nH]cnc1=O)CN TS92245 [0,1,0,0,0,0|2,0,1]=4 138 B9R1.2 c1c[nH]c(=O)cc1CN TS90761 [0,1,0,0,0,0|1,0,2]=4 139 B9R1.2 c1c[nH]c(=O)cc1CO TS90976 [0,1,0,0,0,0|1,0,2]=4 140 B9R1.3 C1CC(=C(C(=O)C1)Cl)O TS07278 [0,1,0,0,0,0|1,0,0]=2 141 B9R1.3 C1CC(=O)C(C(=O)C1)Br TS17220 [0,1,0,0,0,0|1,0,1]=3 142 B9R1.3 CC1C(=O)CCCC1=O TS05155 [0,1,0,0,0,0|1,0,1]=3 143 B9R1.3 CC1CCCC(=O)C1=O TS05153 [0,1,0,0,0,0|0,0,1]=2 144 B9R1.3 CN1CCCC(C1=O)N TS88173 [0,1,0,0,0,0|2,0,1]=4 145 B9R1.3 CN1CCCN(C1=O)C TS59889 [0,1,0,0,0,0|3,0,0]=4 146 B9R1.3 C[C@@H]1CCC[C@@H](C1=C)C TS05063 [0,1,0,0,0,0|1,0,2]=4 147 B9R1.3 C[C@H]1CCC[C@@H](C1=C)C TS05052 [0,1,0,0,0,0|1,0,2]=4 148 B9R1.3 Cc1c(c(=O)cc[nH]1)O TS05073 [0,1,0,0,0,0|1,0,2]=4 149 B9R1.3 Cc1c(c(=O)cco1)O TS05135 [0,1,0,0,0,0|1,0,2]=4 150 B9R1.3 Cc1c(c(=O)nc[nH]1)Cl TS40271 [0,1,0,0,0,0|2,0,1]=4 151 B9R1.34 C1C(=O)CC(=O)OC1=O TS05307 [0,1,0,0,0,0|2,0,1]=4 152 B9R1.34 CC1CC(=CC(=O)C1)C TS36008 [0,1,0,0,0,0|0,0,0]=1 153 B9R1.34 CC1CC(=CC(=O)O1)O TS36271 [0,1,0,0,0,0|2,0,0]=3 154 B9R1.34 CC1CC(=O)CC(=O)C1 TS36118 [0,1,0,0,0,0|1,0,1]=3 155 B9R1.34 CC1CC(=O)CC(O1)C TS05346 [0,1,0,0,0,0|1,0,2]=4 156 B9R1.34 CC1CC(=O)NC(=O)N1 TS36285 [0,1,0,0,0,0|3,0,0]=4 157 B9R1.34 CC1CC(=O)OC(=O)C1 TS36277 [0,1,0,0,0,0|2,0,0]=3 158 B9R1.34 CC1CC(CC(=O)C1)C TS22764 [0,1,0,0,0,0|0,0,2]=3 159 B9R1.34 C[C@@H]1C[C@@H](CC(=O)C1)C TS36153 [0,1,0,0,0,0|0,0,2]=3 160 B9R1.34 Cc1cc(=O)[nH]c(=O)[nH]1 TS47226 [0,1,0,0,0,0|2,0,1]=4 161 B9R1.34 Cc1cc(=O)[nH]c(=S)[nH]1 TS37582 [0,1,0,0,0,0|2,0,1]=4 162 B9R1.34 Cc1cc(=O)cc(o1)C TS08800 [0,1,0,0,0,0|1,0,2]=4 163 B9R1.34 Cc1cc([nH]c(=O)c1)O TS91354 [0,1,0,0,0,0|1,0,2]=4 164 B9R1.34 Cc1cc(oc(=O)c1)C TS32596 [0,1,0,0,0,0|1,0,2]=4 165 B9R1.66 CC1(CC(=O)CCO1)C TS08789 [0,1,0,0,0,0|1,0,2]=4 166 B9R1.66 CC1(CCCC(=O)C1)C TS05189 [0,1,0,0,0,0|0,0,2]=3 167 B9R1.66 CC1(CCOC(=O)C1)O TS05520 [0,1,0,0,0,0|1,0,2]=4 168 B9R1.66 C[C@]1(CCOC(=O)C1)O TS05519 [0,1,0,0,0,0|1,0,2]=4 169 B9R1.69 C1CC(=O)NC(=O)C1N TS42830 [0,1,0,0,0,0|2,0,0]=3 170 B9R1.69 C1CC(=O)NC(=O)C1N TS86733 [0,1,0,0,0,0|2,0,0]=3 171 B9R1.69 C1CC(=O)NC(=O)C1N TS93583 [0,1,0,0,0,0|2,0,0]=3 172 B9R1.69 C1CC(=O)NC(=O)C1N TS93593 [0,1,0,0,0,0|2,0,0]=3 173 B9R1.69 CC1=CC(=O)C=CC1=O TS32490 [0,1,0,0,0,0|0,0,3]=4 174 B9R1.69 CC1CCC(=O)CC1C TS36162 [0,1,0,0,0,0|0,0,2]=3 175 B9R1.69 CC1CCC(C(=O)C1)C TS05183 [0,1,0,0,0,0|0,0,2]=3 176 B9R1.69 CC1CNC(=O)NC1=O TS36286 [0,1,0,0,0,0|3,0,0]=4 177 B9R1.69 C[C@@H]1CCC(=O)C[C@H]1C TS05202 [0,1,0,0,0,0|0,0,2]=3 178 B9R1.69 C[C@H]1CCC(=O)C[C@H]1C TS36152 [0,1,0,0,0,0|0,0,2]=3 179 B7R0.2 CC(=CC(=O)C)NC TS04388 [0,0,1,0,0,0|1,0,0]=2 180 B7R0.2 CC(=CC(=O)C)O[Ir] TS78858 [0,0,1,0,0,0|2,0,0]=3 181 B7R0.2 CC(=CC(=O)C)O[Tl] TS74884 [0,0,1,0,0,0|2,0,0]=3 182 B7R0.2 CC(=CC(=O)OC)C TS08562 [0,0,1,0,0,0|1,0,0]=2 183 B7R0.2 CC(=CC(=O)OC)N TS08575 [0,0,1,0,0,0|2,0,0]=3 184 B7R0.2 CC(=O)CC(=O)NC TS04520 [0,0,1,0,0,0|2,0,1]=4 185 B7R0.2 CC(=O)CC(=O)OC TS32187 [0,0,1,0,0,0|2,0,1]=4 186 B7R0.2 CC(=O)NC(=O)CN TS32199 [0,0,1,0,0,0|3,0,0]=4 187 B7R0.2 CC(=O)NC(=O)NC TS32196 [0,0,1,0,0,0|3,0,0]=4 188 B7R0.2 CC(C)CC(=O)OC TS04588 [0,0,1,0,0,0|1,0,2]=4 189 B7R0.2 CC(C)CC(=O)SC TS05775 [0,0,1,0,0,0|1,0,2]=4 190 B7R0.2 CC(C)NC(=O)CCl TS06023 [0,0,1,0,0,0|2,0,1]=4 191 B7R0.2 CC(C)OC(=O)CCl TS37073 [0,0,1,0,0,0|2,0,1]=4 192 B7R0.2 CC(C)OC(=O)CN TS41311 [0,0,1,0,0,0|2,0,1]=4 193 B7R0.2 CC(C)OC(=O)CO TS32323 [0,0,1,0,0,0|2,0,1]=4 194 B7R0.2 CC(C)OC(=O)CS TS05924 [0,0,1,0,0,0|2,0,1]=4 195 B7R0.2 CCC(=C)CC(C)C TS04352 [0,0,1,0,0,0|1,0,2]=4 196 B7R0.2 CCC(=O)CC(=O)C TS00653 [0,0,1,0,0,0|1,0,1]=3 197 B7R0.2 CCC(=O)CC(C)C TS32113 [0,0,1,0,0,0|0,0,2]=3 198 B7R0.2 CCC(C)CC(=C)C TS04345 [0,0,1,0,0,0|1,0,2]=4 199 B7R0.2 CCC(C)CC(=O)C TS04467 [0,0,1,0,0,0|0,0,2]=3 200 B7R0.2 CCC(C)CC(=O)Cl TS05950 [0,0,1,0,0,0|1,0,2]=4 201 B7R0.2 CCC(C)CC(=O)O TS04597 [0,0,1,0,0,0|1,0,2]=4 202 B7R0.2 CCC(C)NC(=O)N TS04603 [0,0,1,0,0,0|2,0,1]=4 203 B7R0.2 CCC(C)OC(=O)C TS32210 [0,0,1,0,0,0|1,0,1]=3 204 B7R0.2 CCC(C)OC(=O)Cl TS06133 [0,0,1,0,0,0|2,0,1]=4 205 B7R0.2 CC[C@@H](C)CC(=O)O TS04583 [0,0,1,0,0,0|1,0,2]=4 206 B7R0.2 CC[C@H](C)CC(=O)O TS04594 [0,0,1,0,0,0|1,0,2]=4 207 B7R0.2 CN(C)CC(=O)OC TS04665 [0,0,1,0,0,0|2,0,1]=4 208 B7R0.4 C(CC(=O)O)CON TS18930 [0,0,1,0,0,0|3,0,0]=4 209 B7R0.4 C(CCBr)CC(=O)Cl TS71477 [0,0,1,0,0,0|2,0,1]=4 210 B7R0.4 C(CCBr)CC(=O)O TS14721 [0,0,1,0,0,0|2,0,1]=4 211 B7R0.4 C(CCCl)CC(=O)Cl TS10542 [0,0,1,0,0,0|2,0,1]=4 212 B7R0.4 C(CCCl)CC(=O)O TS06138 [0,0,1,0,0,0|2,0,1]=4 213 B7R0.4 C(CCN)CC(=O)O TS04661 [0,0,1,0,0,0|2,0,1]=4 214 B7R0.4 C(CCN)CC(=O)O TS41314 [0,0,1,0,0,0|2,0,1]=4 215 B7R0.4 C=CCCCC(=O)O TS04449 [0,0,1,0,0,0|1,0,1]=3 216 B7R0.4 C=CCNCC(=O)O TS41063 [0,0,1,0,0,0|2,0,1]=4 217 B7R0.4 CC(=CCCC=C)C TS31846 [0,0,1,0,0,0|1,0,2]=4 218 B7R0.4 CC(=CCOC=O)C TS04439 [0,0,1,0,0,0|1,0,2]=4 219 B7R0.4 CC(=O)CCCC#N TS04252 [0,0,1,0,0,0|1,0,2]=4 220 B7R0.4 CC(=O)CCCCBr TS47671 [0,0,1,0,0,0|1,0,2]=4 221 B7R0.4 CC(=O)CCCCCl TS05947 [0,0,1,0,0,0|1,0,2]=4 222 B7R0.4 CC(=O)OCCC=C TS04442 [0,0,1,0,0,0|1,0,2]=4 223 B7R0.4 CC(=O)OCCOC TS32328 [0,0,1,0,0,0|2,0,1]=4 224 B7R0.4 CC(C)CCCC=C TS31960 [0,0,1,0,0,0|1,0,2]=4 225 B7R0.4 CC(C)CCOC=O TS32212 [0,0,1,0,0,0|1,0,2]=4 226 B7R0.4 CC=CCCC(=C)C TS04225 [0,0,1,0,0,0|1,0,1]=3 227 B7R0.4 CCCCCC(=C)C TS04340 [0,0,1,0,0,0|1,0,1]=3 228 B7R0.4 CCCCCC(=O)C TS32098 [0,0,1,0,0,0|0,0,2]=3 229 B7R0.4 CCCCCC(=O)Cl TS05948 [0,0,1,0,0,0|1,0,1]=3 230 B7R0.4 CCCCCC(=O)N TS32152 [0,0,1,0,0,0|1,0,1]=3 231 B7R0.4 CCCCCC(=O)O TS32204 [0,0,1,0,0,0|1,0,1]=3 232 B7R0.4 CCCCCC(=O)[O-] TS37174 [0,0,1,0,0,0|1,0,1]=3 233 B7R0.4 CCCCCC(=O)[O-] TS58596 [0,0,1,0,0,0|1,0,1]=3 234 B7R0.4 CCCCC[N+](=O)[O-] TS04659 [0,0,1,0,0,0|2,0,1]=4 235 B7R0.4 CCCCNC(=O)C TS32171 [0,0,1,0,0,0|1,0,2]=4 236 B7R0.4 CCCCNC(=O)N TS04607 [0,0,1,0,0,0|2,0,1]=4 237 B7R0.4 CCCCOC(=O)C TS32218 [0,0,1,0,0,0|1,0,2]=4 238 B7R0.4 CCCCOC(=O)Cl TS16538 [0,0,1,0,0,0|2,0,1]=4 239 B7R0.4 CCCCOC(=O)N TS04660 [0,0,1,0,0,0|2,0,1]=4 240 B7R0.4 CCCNCC(=O)O TS04670 [0,0,1,0,0,0|2,0,1]=4 241 B7R0.4 CCCOCC(=O)O TS32314 [0,0,1,0,0,0|2,0,1]=4 242 B7R0.4 CCCSCC(=O)O TS05921 [0,0,1,0,0,0|2,0,1]=4 243 B7R0.4 CCOCCC(=O)C TS04589 [0,0,1,0,0,0|1,0,2]=4 244 B7R0.4 CCOCCC(=O)O TS32325 [0,0,1,0,0,0|2,0,1]=4 245 B7R0.4 CN(C)CCCC=O TS32154 [0,0,1,0,0,0|1,0,1]=3 246 B7R0.4 CNCCCC(=O)O TS41308 [0,0,1,0,0,0|2,0,0]=3 247 B7R0.4 COCCOC(=O)Cl TS37247 [0,0,1,0,0,0|3,0,0]=4 248 B7R0.7 CC=CC(=O)N=C=S TS05260 [0,0,1,0,0,0|2,0,1]=4 249 B7R0.7 CC=CC(=O)OC=C TS31901 [0,0,1,0,0,0|1,0,2]=4 250 B7R0.7 CCCC(=CCC)C TS31954 [0,0,1,0,0,0|1,0,1]=3 251 B7R0.7 CCCC(=O)CCC TS32100 [0,0,1,0,0,0|0,0,2]=3 252 B7R0.7 CCCC(=O)OC=C TS04453 [0,0,1,0,0,0|1,0,1]=3 253 B7R0.7 CCCC(=O)OCC TS32219 [0,0,1,0,0,0|1,0,1]=3 254 B7R0.7 CCCC(=O)OCCl TS55810 [0,0,1,0,0,0|2,0,1]=4 255 B7R0.7 CCCC(=S)OCC TS05779 [0,0,1,0,0,0|1,1,1]=4 256 B7R0.7 CCCC(=S)OCC TS07488 [0,0,1,0,0,0|1,1,1]=4 257 B7R0.7 CCCC(C)C=NO TS32167 [0,0,1,0,0,0|1,0,2]=4 258 B7R0.7 CCCC(C)CC=C TS31971 [0,0,1,0,0,0|1,0,2]=4 259 B7R0.7 CCCC(C=CC)O TS04465 [0,0,1,0,0,0|0,0,2]=3 260 B7R0.7 CCCS(=O)CCC TS36875 [0,0,1,0,0,0|1,0,2]=4 261 B7R0.7 CCNC(=O)NCC TS04609 [0,0,1,0,0,0|2,0,1]=4 262 B7R0.7 CCNC(=O)OCC TS04671 [0,0,1,0,0,0|2,0,1]=4 263 B7R0.7 CCOC(=O)C#CC TS08727 [0,0,1,0,0,0|1,0,2]=4 264 B7R0.7 CCOC(=O)C=CC TS04436 [0,0,1,0,0,0|1,0,0]=2 265 B7R0.7 CCOC(=O)C=CI TS52258 [0,0,1,0,0,0|2,0,0]=3 266 B7R0.7 CCOC(=O)C=[N+]=[N-] TS77133 [0,0,1,0,0,0|3,0,0]=4 267 B7R0.7 CCOC(=O)CC=C TS04444 [0,0,1,0,0,0|1,0,2]=4 268 B7R0.7 CCOC(=O)CCBr TS08511 [0,0,1,0,0,0|2,0,1]=4 269 B7R0.7 CCOC(=O)CCCl TS66003 [0,0,1,0,0,0|2,0,1]=4 270 B7R0.7 CCOC(=O)CCI TS56139 [0,0,1,0,0,0|2,0,1]=4 271 B7R0.7 CCOC(=O)CCN TS01886 [0,0,1,0,0,0|2,0,1]=4 272 B7R0.7 CCOC(=O)CCN TS04667 [0,0,1,0,0,0|2,0,1]=4 273 B7R0.7 CCOC(=O)CCS TS05923 [0,0,1,0,0,0|2,0,1]=4 274 B7R0.7 CCOC(=O)CC[Zn+] TS62340 [0,0,1,0,0,0|2,0,1]=4 275 B7R0.7 CCOC(=O)CNC TS01479 [0,0,1,0,0,0|2,0,1]=4 276 B7R0.7 CCOC(=O)COC TS32327 [0,0,1,0,0,0|2,0,1]=4 277 B7R0.7 CCOC(=O)CSC TS05917 [0,0,1,0,0,0|2,0,1]=4 278 B7R0.7 CCOC(=O)NOC TS32378 [0,0,1,0,0,0|3,0,0]=4 279 B7R0.7 CCOC(=O)OCC TS32315 [0,0,1,0,0,0|2,0,1]=4 280 B7R0.7 CCSC(=O)SCC TS40933 [0,0,1,0,0,0|2,0,1]=4 281 B9R2.25 C1C2C1C(=O)OC2=O TS04268 [0,0,0,1,0,0|2,0,0]=3 282 B9R2.25 C1C2N1C(=O)NC2=N TS04244 [0,0,0,1,0,0|3,0,0]=4 283 B9R2.39 C1C2CNC1C(=O)O2 TS04374 [0,0,0,1,0,0|2,0,1]=4 284 B9R2.39 C1C[C@H]2C[C@@H]1C(=O)N2 TS04254 [0,0,0,1,0,0|1,0,1]=3 285 B9R2.109 C1CC2C(O2)C(=O)C1 TS31907 [0,0,0,1,0,0|1,0,2]=4 286 B7R1.2 C1C(=O)C=C(N1)O TS31463 [0,0,0,0,1,0|2,0,0]=3 287 B7R1.2 C1C(=O)NC(=N1)N TS65022 [0,0,0,0,1,0|3,0,0]=4 288 B7R1.2 C1C(=O)NC(=O)N1 TS39884 [0,0,0,0,1,0|3,0,0]=4 289 B7R1.2 C1C(=O)NC(=O)N1 TS40408 [0,0,0,0,1,0|3,0,0]=4 290 B7R1.2 C1C(=O)NC(=O)O1 TS31533 [0,0,0,0,1,0|3,0,0]=4 291 B7R1.2 C1C(=O)NC(=O)S1 TS00655 [0,0,0,0,1,0|3,0,0]=4 292 B7R1.2 C1C(=O)NC(=S)N1 TS04577 [0,0,0,0,1,0|3,0,0]=4 293 B7R1.2 C1C(=O)NC(=S)S1 TS36781 [0,0,0,0,1,0|3,0,0]=4 294 B7R1.2 C1C(=O)OC(=O)N1 TS03898 [0,0,0,0,1,0|3,0,0]=4 295 B7R1.2 C1CC(=O)CC1=O TS46791 [0,0,0,0,1,0|1,0,1]=3 296 B7R1.2 C1CC(=O)NC1=O TS31467 [0,0,0,0,1,0|2,0,0]=3 297 B7R1.2 C1CC(=O)OC1=O TS31489 [0,0,0,0,1,0|2,0,0]=3 298 B7R1.2 C=C1CCC(=O)O1 TS03758 [0,0,0,0,1,0|1,0,1]=3 299 B7R1.2 CC1=CC(=O)CC1 TS60019 [0,0,0,0,1,0|0,0,0]=1 300 B7R1.2 CC1=CC(=O)OC1 TS03763 [0,0,0,0,1,0|1,0,0]=2 301 B7R1.2 CC1=CCC(=O)O1 TS03764 [0,0,0,0,1,0|1,0,1]=3 302 B7R1.2 CC1=NNC(=O)C1 TS93059 [0,0,0,0,1,0|2,0,1]=4 303 B7R1.2 CC1=NOC(=O)C1 TS15601 [0,0,0,0,1,0|2,0,1]=4 304 B7R1.2 CC1COC(=O)O1 TS08062 [0,0,0,0,1,0|2,0,1]=4 305 B7R1.2 CC1COC(=O)O1 TS93060 [0,0,0,0,1,0|2,0,1]=4 306 B7R1.2 C[C@@H]1CCC(=O)O1 TS31495 [0,0,0,0,1,0|1,0,1]=3 307 B7R1.2 C[C@@H]1COC(=O)N1 TS31548 [0,0,0,0,1,0|2,0,1]=4 308 B7R1.2 C[C@H]1COC(=O)N1 TS31534 [0,0,0,0,1,0|2,0,1]=4 309 B7R1.2 C[C@H]1COC(=O)O1 TS94519 [0,0,0,0,1,0|2,0,1]=4 310 B7R1.2 Cc1c[nH]c(=O)[nH]1 TS03772 [0,0,0,0,1,0|2,0,1]=4 311 B7R1.2 Cc1cc([nH]c1)C TS00646 [0,0,0,0,1,0|2,0,1]=4 312 B7R1.2 Cc1cc(cs1)Br TS70964 [0,0,0,0,1,0|2,0,1]=4 313 B7R1.2 Cc1cc(n[nH]1)C TS65819 [0,0,0,0,1,0|3,0,0]=4 314 B7R1.2 Cc1cc(n[nH]1)Cl TS04650 [0,0,0,0,1,0|3,0,0]=4 315 B7R1.2 Cc1cc(n[nH]1)N TS55479 [0,0,0,0,1,0|3,0,0]=4 316 B7R1.2 Cc1cc(no1)Br TS65934 [0,0,0,0,1,0|3,0,0]=4 317 B7R1.2 Cc1cc(no1)N TS48907 [0,0,0,0,1,0|3,0,0]=4 318 B7R1.2 Cc1cc(no1)N TS60000 [0,0,0,0,1,0|3,0,0]=4 319 B7R1.2 Cc1cc(no1)O TS31468 [0,0,0,0,1,0|2,0,1]=4 320 B7R1.2 Cc1cc(on1)C TS08855 [0,0,0,0,1,0|3,0,0]=4 321 B7R1.2 Cc1cc(on1)N TS02058 [0,0,0,0,1,0|3,0,0]=4 322 B7R1.2 Cc1cc(sc1)C TS04334 [0,0,0,0,1,0|2,0,1]=4 323 B7R1.2 Cc1cc(sn1)Br TS60427 [0,0,0,0,1,0|3,0,0]=4 324 B7R1.2 Cc1cc(sn1)N TS03230 [0,0,0,0,1,0|3,0,0]=4 325 B7R1.2 Cc1n[nH]c(=O)o1 TS31491 [0,0,0,0,1,0|3,0,0]=4 326 B7R1.4 C1CC(=C(C1)Br)Br TS52252 [0,0,0,0,1,0|2,0,0]=3 327 B7R1.4 C1CC(=O)C(=C1)Br TS11349 [0,0,0,0,1,0|1,0,1]=3 328 B7R1.4 C1CC(C(=O)C1)Br TS55161 [0,0,0,0,1,0|1,0,1]=3 329 B7R1.4 C1CC(C(=O)C1)Cl TS04768 [0,0,0,0,1,0|1,0,1]=3 330 B7R1.4 C1CNC(=O)C1N TS94857 [0,0,0,0,1,0|2,0,1]=4 331 B7R1.4 C1CNC(=O)C1O TS02803 [0,0,0,0,1,0|2,0,1]=4 332 B7R1.4 C1CNC(=O)[C@H]1O TS31546 [0,0,0,0,1,0|2,0,1]=4 333 B7R1.4 C1COC(=O)C1Br TS65029 [0,0,0,0,1,0|2,0,1]=4 334 B7R1.4 C1COC(=O)C1O TS70622 [0,0,0,0,1,0|2,0,1]=4 335 B7R1.4 C1COC(=O)N1N TS03931 [0,0,0,0,1,0|3,0,0]=4 336 B7R1.4 C1COC(=O)N1N TS18967 [0,0,0,0,1,0|3,0,0]=4 337 B7R1.4 C1COC(=O)[C@@H]1N TS06210 [0,0,0,0,1,0|2,0,1]=4 338 B7R1.4 C1COC(=O)[C@H]1N TS37131 [0,0,0,0,1,0|2,0,1]=4 339 B7R1.4 C1CSC(=O)C1N TS41321 [0,0,0,0,1,0|2,0,1]=4 340 B7R1.4 C1CSC(=O)[C@H]1N TS41320 [0,0,0,0,1,0|2,0,1]=4 341 B7R1.4 C=C1CCOC1=O TS46473 [0,0,0,0,1,0|1,0,1]=3 342 B7R1.4 CC1=C(CCC1)C TS03727 [0,0,0,0,1,0|1,0,0]=2 343 B7R1.4 CC1=C(CCO1)S TS04610 [0,0,0,0,1,0|1,1,0]=3 344 B7R1.4 CC1=C(CCO1)S TS11013 [0,0,0,0,1,0|1,1,0]=3 345 B7R1.4 CC1=CCCC1=O TS31367 [0,0,0,0,1,0|0,0,1]=2 346 B7R1.4 CC1=CCOC1=O TS03756 [0,0,0,0,1,0|1,0,1]=3 347 B7R1.4 CC1=[N+](CCS1)C TS26975 [0,0,0,0,1,0|3,0,0]=4 348 B7R1.4 CC1C(=O)CCO1 TS31501 [0,0,0,0,1,0|1,0,1]=3 349 B7R1.4 CC1C(=O)CCS1 TS04612 [0,0,0,0,1,0|1,0,1]=3 350 B7R1.4 CC1CCC=C1C TS31386 [0,0,0,0,1,0|1,0,2]=4 351 B7R1.4 CC1CCNC1=O TS70662 [0,0,0,0,1,0|1,0,1]=3 352 B7R1.4 CC1CCOC1=O TS59696 [0,0,0,0,1,0|1,0,1]=3 353 B7R1.4 CN1CCCC1=O TS46986 [0,0,0,0,1,0|1,0,0]=2 354 B7R1.4 CN1CCNC1=S TS04614 [0,0,0,0,1,0|2,1,0]=4 355 B7R1.4 CN1CCSC1=S TS36785 [0,0,0,0,1,0|2,1,0]=4 356 B7R1.4 C[C@@H]1CCC[C@@H]1C TS03788 [0,0,0,0,1,0|1,0,2]=4 357 B7R1.4 C[C@@H]1CCC[C@H]1C TS03797 [0,0,0,0,1,0|1,0,2]=4 358 B9R1.48 C1CCC(=O)CC(=O)C1 TS36124 [0,0,0,0,0,1|1,0,1]=3 359 B9R1.48 C1CCC(=O)OC(=O)C1 TS36278 [0,0,0,0,0,1|2,0,0]=3 360 B9R1.48 CC1=CC(=NCCN1)C TS52091 [0,0,0,0,0,1|2,0,0]=3 361 B9R1.48 CC1CC(=O)NCCN1 TS86852 [0,0,0,0,0,1|1,0,2]=4 362 B9R1.49 CN1CCC(=O)NCC1 TS05363 [0,0,0,0,0,1|2,0,1]=4 363 B6R0.1 C=CC(=O)NCO TS31539 [1,0,1,0,0,0|2,0,0]=4 364 B6R0.1 CC(=CCCl)C=O TS04765 [1,0,1,0,0,0|1,0,1]=4 365 B6R0.1 CC(CCO)C=C TS31514 [1,0,1,0,0,0|1,0,1]=4 366 B6R0.1 CC=C(C)CCO TS03864 [1,0,1,0,0,0|1,0,1]=4 367 B6R0.1 CC=CC(=CC)C TS31385 [1,0,1,0,0,0|0,0,1]=3 368 B6R0.1 CC=CC(=O)OC TS56315 [1,0,1,0,0,0|1,0,0]=3 369 B6R0.1 CCC(=O)C=CC TS31436 [1,0,1,0,0,0|0,0,0]=2 370 B6R0.1 CCC(=O)CSC TS32357 [1,0,1,0,0,0|1,0,1]=4 371 B6R0.1 CCC(=O)NCC TS03904 [1,0,1,0,0,0|1,0,1]=4 372 B6R0.1 CCC(=O)OC=C TS31498 [1,0,1,0,0,0|1,0,1]=4 373 B6R0.1 CCC(=O)OCC TS03938 [1,0,1,0,0,0|1,0,1]=4 374 B6R0.1 CCC(=O)SCC TS32362 [1,0,1,0,0,0|1,0,1]=4 375 B6R0.1 CCC(C)C=CC TS03791 [1,0,1,0,0,0|0,0,1]=3 376 B6R0.1 CCC(C)CC=O TS31513 [1,0,1,0,0,0|0,0,2]=4 377 B6R0.1 CCC(C=CC)O TS03868 [1,0,1,0,0,0|0,0,2]=4 378 B6R0.1 CCC=C(C)C=O TS03779 [1,0,1,0,0,0|0,0,1]=3 379 B6R0.1 CCCC(=C)C=O TS31425 [1,0,1,0,0,0|0,0,1]=3 380 B6R0.1 CCCC(=C)CC TS03794 [1,0,1,0,0,0|1,0,1]=4 381 B6R0.1 CCCC(=CC)C TS31455 [1,0,1,0,0,0|0,0,1]=3 382 B6R0.1 CCCC(=O)CC TS31522 [1,0,1,0,0,0|0,0,1]=3 383 B6R0.1 CCCC(=O)NN TS31598 [1,0,1,0,0,0|2,0,0]=4 384 B6R0.1 CCCC(=O)OC TS03955 [1,0,1,0,0,0|1,0,0]=3 385 B6R0.1 CCCC(=S)OC TS32358 [1,0,1,0,0,0|1,1,0]=4 386 B6R0.1 CCCC(C)C=C TS03798 [1,0,1,0,0,0|0,0,1]=3 387 B6R0.1 CCCC(C)C=O TS01565 [1,0,1,0,0,0|0,0,1]=3 388 B6R0.1 CCCC(C=C)O TS03859 [1,0,1,0,0,0|0,0,2]=4 389 B6R0.1 CCCN(C)N=O TS31599 [1,0,1,0,0,0|2,0,0]=4 390 B6R0.1 CCNC(=O)C=C TS03826 [1,0,1,0,0,0|1,0,0]=3 391 B6R0.1 CCNC(=O)OC TS31636 [1,0,1,0,0,0|2,0,0]=4 392 B6R0.1 CCOC(=O)C=C TS33216 [1,0,1,0,0,0|1,0,0]=3 393 B6R0.1 CCOC(=O)C=O TS56148 [1,0,1,0,0,0|2,0,0]=4 394 B6R0.1 CCOC(=O)NC TS31637 [1,0,1,0,0,0|2,0,0]=4 395 B6R0.1 CCOC(=O)OC TS31662 [1,0,1,0,0,0|2,0,0]=4 396 B6R0.1 CNCC(=O)OC TS01682 [1,0,1,0,0,0|2,0,0]=4 397 B6R0.1 COC(=O)C=CN TS31544 [1,0,1,0,0,0|2,0,0]=4 398 B6R0.1 COC(=O)CCBr TS56269 [1,0,1,0,0,0|2,0,0]=4 399 B6R0.1 COC(=O)CCCl TS04939 [1,0,1,0,0,0|2,0,0]=4 400 B6R0.1 COC(=O)CCN TS08577 [1,0,1,0,0,0|2,0,0]=4 401 B6R0.1 COC(=O)CCO TS65233 [1,0,1,0,0,0|2,0,0]=4 402 B6R0.1 COC(=O)CCS TS04824 [1,0,1,0,0,0|2,0,0]=4 403 B6R0.1 COC(=O)CSC TS39398 [1,0,1,0,0,0|2,0,0]=4 404 B6R0.1 COCC(=O)OC TS39892 [1,0,1,0,0,0|2,0,0]=4 405 B6R0.2 CC(=C)OC(=O)C TS03841 [1,0,1,0,0,0|1,0,1]=4 406 B6R0.2 CC(=CC(=C)C)C TS03733 [1,0,1,0,0,0|1,0,0]=3 407 B6R0.2 CC(=CC(=O)C)C TS31432 [1,0,1,0,0,0|0,0,0]=2 408 B6R0.2 CC(=CC(=O)C)N TS03815 [1,0,1,0,0,0|1,0,0]=3 409 B6R0.2 CC(=CC(=O)C)[O-] TS06421 [1,0,1,0,0,0|1,0,0]=3 410 B6R0.2 CC(=CC(=O)C)[O-] TS31723 [1,0,1,0,0,0|1,0,0]=3 411 B6R0.2 CC(=CC(=O)Cl)C TS04766 [1,0,1,0,0,0|1,0,0]=3 412 B6R0.2 CC(=CC(=O)O)C TS03839 [1,0,1,0,0,0|1,0,0]=3 413 B6R0.2 CC(=O)CC(=O)C TS03846 [1,0,1,0,0,0|1,0,1]=4 414 B6R0.2 CC(=O)CN(C)C TS31555 [1,0,1,0,0,0|1,0,1]=4 415 B6R0.2 CC(=O)NC(=O)C TS31542 [1,0,1,0,0,0|2,0,0]=4 416 B6R0.2 CC(=O)OC(=O)C TS31583 [1,0,1,0,0,0|2,0,0]=4 417 B6R0.2 CC(=O)SC(=O)C TS04729 [1,0,1,0,0,0|2,0,0]=4 418 B6R0.2 CC(=SC(=O)C)O TS05893 [1,0,1,0,0,0|2,0,0]=4 419 B6R0.2 CC(C)CC(=O)C TS31526 [1,0,1,0,0,0|0,0,2]=4 420 B6R0.2 CC(C)OC(=O)C TS01509 [1,0,1,0,0,0|1,0,1]=4 421 B6R0.2 CC(C=C(C)C)O TS03862 [1,0,1,0,0,0|0,0,2]=4 422 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,0,1,0,0,0|2,0,0]=4 423 B6R0.4 C(C=CC(=O)O)O TS31577 [1,0,1,0,0,0|2,0,0]=4 424 B6R0.4 C(CC(=O)Cl)CBr TS94813 [1,0,1,0,0,0|2,0,0]=4 425 B6R0.4 C(CC(=O)Cl)CCl TS33157 [1,0,1,0,0,0|2,0,0]=4 426 B6R0.4 C(CC(=O)N)CN TS37256 [1,0,1,0,0,0|2,0,0]=4 427 B6R0.4 C(CC(=O)O)C=O TS31586 [1,0,1,0,0,0|2,0,0]=4 428 B6R0.4 C(CC(=O)O)CBr TS39744 [1,0,1,0,0,0|2,0,0]=4 429 B6R0.4 C(CC(=O)O)CI TS44433 [1,0,1,0,0,0|2,0,0]=4 430 B6R0.4 C(CC(=O)O)CN TS31643 [1,0,1,0,0,0|2,0,0]=4 431 B6R0.4 C(CC(=O)[O-])CO TS01692 [1,0,1,0,0,0|2,0,0]=4 432 B6R0.4 C=CCCC(=O)Cl TS71274 [1,0,1,0,0,0|1,0,1]=4 433 B6R0.4 C=CCCC(=O)O TS31497 [1,0,1,0,0,0|1,0,1]=4 434 B6R0.4 CC(=C)CCC=C TS03725 [1,0,1,0,0,0|0,0,1]=3 435 B6R0.4 CC(=C)CCCO TS31523 [1,0,1,0,0,0|0,0,1]=3 436 B6R0.4 CC(=CCCO)C TS03867 [1,0,1,0,0,0|1,0,1]=4 437 B6R0.4 CC(=O)C=COC TS03850 [1,0,1,0,0,0|1,0,0]=3 438 B6R0.4 CC(=O)CCC=C TS31440 [1,0,1,0,0,0|0,0,2]=4 439 B6R0.4 CC(=O)CCCCl TS03260 [1,0,1,0,0,0|1,0,1]=4 440 B6R0.4 CC(=O)CCCO TS39779 [1,0,1,0,0,0|1,0,1]=4 441 B6R0.4 CC(=O)CCSC TS32359 [1,0,1,0,0,0|1,0,1]=4 442 B6R0.4 CC(=O)OCC=O TS31580 [1,0,1,0,0,0|2,0,0]=4 443 B6R0.4 CC(C)CCC=O TS39767 [1,0,1,0,0,0|0,0,2]=4 444 B6R0.4 CCC#CC(=O)C TS31369 [1,0,1,0,0,0|0,0,2]=4 445 B6R0.4 CCC=CC(=O)C TS31424 [1,0,1,0,0,0|0,0,0]=2 446 B6R0.4 CCC=CC(=O)O TS03448 [1,0,1,0,0,0|1,0,0]=3 447 B6R0.4 CCC=CC(=O)O TS31503 [1,0,1,0,0,0|1,0,0]=3 448 B6R0.4 CCC=CC(C)C TS03789 [1,0,1,0,0,0|0,0,1]=3 449 B6R0.4 CCCCC(=C)C TS31452 [1,0,1,0,0,0|0,0,1]=3 450 B6R0.4 CCCCC(=O)Br TS42846 [1,0,1,0,0,0|1,0,0]=3 451 B6R0.4 CCCCC(=O)C TS31529 [1,0,1,0,0,0|0,0,1]=3 452 B6R0.4 CCCCC(=O)Cl TS32451 [1,0,1,0,0,0|1,0,0]=3 453 B6R0.4 CCCCC(=O)N TS31554 [1,0,1,0,0,0|1,0,0]=3 454 B6R0.4 CCCCC(=O)O TS03958 [1,0,1,0,0,0|1,0,0]=3 455 B6R0.4 CCCCC(=O)[O-] TS04789 [1,0,1,0,0,0|1,0,0]=3 456 B6R0.4 CCCCC(=O)[O-] TS30457 [1,0,1,0,0,0|1,0,0]=3 457 B6R0.4 CCCC[N+](=O)[O-] TS31647 [1,0,1,0,0,0|2,0,0]=4 458 B6R0.4 CCCC[Sn](=O)O TS43570 [1,0,1,0,0,0|2,0,0]=4 459 B6R0.4 CCCNC(=O)N TS31594 [1,0,1,0,0,0|2,0,0]=4 460 B6R0.4 CCCNC(=O)[O-] TS31634 [1,0,1,0,0,0|2,0,0]=4 461 B6R0.4 CCCOC(=O)C TS03949 [1,0,1,0,0,0|1,0,1]=4 462 B6R0.4 CCCOC(=O)Cl TS55808 [1,0,1,0,0,0|2,0,0]=4 463 B6R0.4 CCCSC(=O)C TS32364 [1,0,1,0,0,0|1,0,1]=4 464 B6R0.4 CCCSC(=O)Cl TS06329 [1,0,1,0,0,0|2,0,0]=4 465 B6R0.4 CCNCC(=C)C TS03829 [1,0,1,0,0,0|1,0,1]=4 466 B6R0.4 CCNCC(=O)O TS01936 [1,0,1,0,0,0|2,0,0]=4 467 B6R0.4 CCOCC(=O)O TS16814 [1,0,1,0,0,0|2,0,0]=4 468 B6R0.4 CCSCC(=O)C TS32360 [1,0,1,0,0,0|1,0,1]=4 469 B6R0.4 CCSCC(=O)O TS04822 [1,0,1,0,0,0|2,0,0]=4 470 B6R0.4 CNCCC(=O)O TS03990 [1,0,1,0,0,0|2,0,0]=4 471 B6R0.4 COCCC(=O)O TS31660 [1,0,1,0,0,0|2,0,0]=4 472 B6R0.6 C(CC=O)CC=O TS03842 [1,0,1,0,0,0|1,0,0]=3 473 B6R0.6 C(CC=O)CC=O TS38555 [1,0,1,0,0,0|1,0,0]=3 474 B6R0.6 C(CCCl)CC=O TS32450 [1,0,1,0,0,0|1,0,1]=4 475 B6R0.6 C(CCO)CC=O TS03340 [1,0,1,0,0,0|1,0,1]=4 476 B6R0.6 C=CCCCC#C TS03679 [1,0,1,0,0,0|0,0,2]=4 477 B6R0.6 C=CCCCC=C TS03728 [1,0,1,0,0,0|0,0,1]=3 478 B6R0.6 C=CCCCCBr TS33003 [1,0,1,0,0,0|1,0,1]=4 479 B6R0.6 C=CCCCCCl TS04773 [1,0,1,0,0,0|1,0,1]=4 480 B6R0.6 C=CCCCCN TS03830 [1,0,1,0,0,0|1,0,1]=4 481 B6R0.6 C=CCCCCO TS71562 [1,0,1,0,0,0|0,0,2]=4 482 B6R0.6 C=CCNCC=C TS34576 [1,0,1,0,0,0|1,0,1]=4 483 B6R0.6 C=CCNCC=C TS36797 [1,0,1,0,0,0|1,0,1]=4 484 B6R0.6 C=CCOCC=C TS31429 [1,0,1,0,0,0|1,0,1]=4 485 B6R0.6 C=CCSCC=C TS04499 [1,0,1,0,0,0|1,0,1]=4 486 B6R0.6 C=CC[Te]CC=C TS43706 [1,0,1,0,0,0|1,0,1]=4 487 B6R0.6 CC=CC=CC=O TS31368 [1,0,1,0,0,0|0,0,2]=4 488 B6R0.6 CC=CC=CCO TS31427 [1,0,1,0,0,0|1,0,1]=4 489 B6R0.6 CC=CCCCO TS31509 [1,0,1,0,0,0|1,0,1]=4 490 B6R0.6 CC=CCCCO TS31521 [1,0,1,0,0,0|1,0,1]=4 491 B6R0.6 CCC=CCC=O TS31443 [1,0,1,0,0,0|0,0,2]=4 492 B6R0.6 CCC=CCCO TS31511 [1,0,1,0,0,0|1,0,1]=4 493 B6R0.6 CCC=CCCO TS31515 [1,0,1,0,0,0|1,0,1]=4 494 B6R0.6 CCCC=CC=O TS31421 [1,0,1,0,0,0|0,0,0]=2 495 B6R0.6 CCCC=CC=O TS31438 [1,0,1,0,0,0|0,0,0]=2 496 B6R0.6 CCCC=CC=O TS31444 [1,0,1,0,0,0|0,0,0]=2 497 B6R0.6 CCCC=CCO TS03865 [1,0,1,0,0,0|0,0,2]=4 498 B6R0.6 CCCCC=CBr TS11653 [1,0,1,0,0,0|1,0,1]=4 499 B6R0.6 CCCCC=CC TS03803 [1,0,1,0,0,0|0,0,1]=3 500 B6R0.6 CCCCCC=C TS31453 [1,0,1,0,0,0|0,0,1]=3 501 B6R0.6 CCCCCC=O TS39877 [1,0,1,0,0,0|0,0,1]=3 502 B6R0.6 CCCCNC=O TS03902 [1,0,1,0,0,0|1,0,1]=4 503 B6R0.6 CCCCOC=C TS33237 [1,0,1,0,0,0|1,0,1]=4 504 B6R0.6 CCCCOC=O TS03954 [1,0,1,0,0,0|1,0,1]=4 505 B6R0.6 CCCSC=CC TS04637 [1,0,1,0,0,0|1,0,0]=3 506 B6R0.6 CCCSCC=C TS04636 [1,0,1,0,0,0|1,0,1]=4 507 B6R0.6 COCCOC=C TS03941 [1,0,1,0,0,0|2,0,0]=4 508 B6R1.1 C1CC=CC=C1 TS49690 [2,0,0,0,0,0|0,0,1]=3 509 B6R1.1 C1CC=COC1 TS02542 [2,0,0,0,0,0|1,0,0]=3 510 B6R1.1 C1CCC=CC1 TS34559 [2,0,0,0,0,0|0,0,1]=3 511 B6R1.1 C1CNC=NC1 TS71709 [2,0,0,0,0,0|2,0,0]=4 512 B6R1.1 C1CNCC=C1 TS86919 [2,0,0,0,0,0|1,0,1]=4 513 B6R1.1 C1COC=CO1 TS03531 [2,0,0,0,0,0|2,0,0]=4 514 B8R0.2 CCC(C)C(=O)C(=O)O TS05535 [0,1,1,0,0,0|1,0,1]=4 515 B8R0.2 CCC(C)C(=O)C(=O)[O-] TS41092 [0,1,1,0,0,0|1,0,1]=4 516 B8R0.2 CCC(C)C(=O)C(=O)[O-] TS56035 [0,1,1,0,0,0|1,0,1]=4 517 B8R0.2 CCC(C)C(C)C(=O)C TS05380 [0,1,1,0,0,0|0,0,2]=4 518 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] TS56033 [0,1,1,0,0,0|1,0,1]=4 519 B8R0.5 CC(C)OC(=O)CCS TS05774 [0,1,1,0,0,0|1,0,1]=4 520 B8R0.5 CC(COC)OC(=O)C TS05714 [0,1,1,0,0,0|1,0,1]=4 521 B8R0.5 CCCC(=CC(=O)O)C TS36312 [0,1,1,0,0,0|1,0,0]=3 522 B8R0.5 CCCC(=O)CC(C)C TS05373 [0,1,1,0,0,0|0,0,2]=4 523 B8R0.5 CCCC(=O)OC(C)C TS05550 [0,1,1,0,0,0|1,0,1]=4 524 B8R0.5 CCCC(C)CC(=O)C TS05394 [0,1,1,0,0,0|0,0,2]=4 525 B8R0.5 CCCC(C)OC(=O)C TS05542 [0,1,1,0,0,0|1,0,1]=4 526 B8R0.5 CCNC(=CC(=O)C)C TS05283 [0,1,1,0,0,0|0,0,0]=2 527 B8R0.5 CCNC(=O)CC(=O)C TS05458 [0,1,1,0,0,0|1,0,1]=4 528 B8R0.5 CCOC(=O)C=C(C)C TS32816 [0,1,1,0,0,0|0,0,0]=2 529 B8R0.5 CCOC(=O)CC(=O)C TS41089 [0,1,1,0,0,0|1,0,1]=4 530 B8R0.5 CCOC(=O)CC(=O)C TS59779 [0,1,1,0,0,0|1,0,1]=4 531 B8R0.5 CCOC(=O)CC(C)C TS05548 [0,1,1,0,0,0|0,0,2]=4 532 B8R0.5 CCOC(=O)CN(C)C TS05660 [0,1,1,0,0,0|1,0,1]=4 533 B8R0.5 CCOC(=O)C[S+](C)C TS52804 [0,1,1,0,0,0|1,0,1]=4 534 B8R0.5 CCOC(=O)NC(=O)C TS05638 [0,1,1,0,0,0|2,0,0]=4 535 B8R0.16 CCN(CC)CC(=O)C TS36425 [0,1,1,0,0,0|1,0,1]=4 536 B8R0.16 CN(C)C=C(C=O)OC TS36415 [0,1,1,0,0,0|2,0,0]=4 537 B8R0.19 CC(=CC(=O)OC)NC TS36410 [0,1,1,0,0,0|1,0,0]=3 538 B8R0.19 CCC(=O)CC(=O)CC TS36297 [0,1,1,0,0,0|1,0,1]=4 539 B8R0.19 CCC(=O)CC(=O)OC TS02305 [0,1,1,0,0,0|1,0,1]=4 540 B8R0.19 CCC(=O)OC(=O)CC TS39924 [0,1,1,0,0,0|2,0,0]=4 541 B8R0.19 CCC(C)C=C(C)CC TS36183 [0,1,1,0,0,0|1,0,1]=4 542 B8R0.19 CCC(C)CC(=O)CC TS36340 [0,1,1,0,0,0|0,0,2]=4 543 B8R0.19 CCC(C)CC(=O)OC TS36498 [0,1,1,0,0,0|0,0,2]=4 544 B8R0.19 CCC(C)NC(=O)CCl TS40798 [0,1,1,0,0,0|1,0,1]=4 545 B8R0.23 CC(C)C(=O)OC(C)C TS05557 [0,1,1,0,0,0|1,0,1]=4 546 B8R0.23 CC(C)CC(=O)C(C)C TS36332 [0,1,1,0,0,0|0,0,2]=4 547 B8R0.23 CC(C)OC(=O)C(C)O TS05725 [0,1,1,0,0,0|1,0,1]=4 548 B8R0.23 C[C@@H](C(=O)OC(C)C)N TS12447 [0,1,1,0,0,0|1,0,1]=4 549 B8R0.23 C[C@@H](C(=O)OC(C)C)N TS93955 [0,1,1,0,0,0|1,0,1]=4 550 B8R0.24 CCC(=CC(C)(C)C)C TS05221 [0,1,1,0,0,0|1,0,1]=4 551 B8R0.24 CCC(=O)OC(C)(C)C TS05546 [0,1,1,0,0,0|1,0,1]=4 552 B8R0.24 CCC(=O)O[Si](C)(C)C TS40469 [0,1,1,0,0,0|1,1,0]=4 553 B8R0.34 CCC(C)(C)OC(=O)C TS05562 [0,1,1,0,0,0|1,0,1]=4 554 B8R0.6 CCCCCC(=O)C=C TS05201 [0,1,1,0,0,0|0,0,1]=3 555 B8R0.6 CCCCCC(=O)CC TS36343 [0,1,1,0,0,0|0,0,2]=4 556 B8R0.6 CCCCCC(=O)NO TS05662 [0,1,1,0,0,0|1,0,1]=4 557 B8R0.6 CCCCCC(=O)OC TS36499 [0,1,1,0,0,0|0,0,2]=4 558 B8R0.6 CCCCNC(=O)C=C TS05274 [0,1,1,0,0,0|1,0,1]=4 559 B8R0.6 CCCCOC(=O)C=C TS36291 [0,1,1,0,0,0|1,0,1]=4 560 B8R0.6 CCCCOC(=O)C=O TS36470 [0,1,1,0,0,0|1,0,1]=4 561 B8R0.6 COC(=O)CCCC=C TS36304 [0,1,1,0,0,0|0,0,2]=4 562 B8R0.6 COC(=O)CCCC=O TS85464 [0,1,1,0,0,0|1,0,0]=3 563 B8R0.6 COCCOC(=O)C=C TS05521 [0,1,1,0,0,0|2,0,0]=4 564 B8R0.7 C(CCC(=O)Cl)CCBr TS21556 [0,1,1,0,0,0|1,0,1]=4 565 B8R0.7 C(CCC(=O)Cl)CCCl TS44963 [0,1,1,0,0,0|1,0,1]=4 566 B8R0.7 C(CCC(=O)N)CCBr TS17766 [0,1,1,0,0,0|1,0,1]=4 567 B8R0.7 C(CCC(=O)N)CCN TS93750 [0,1,1,0,0,0|1,0,1]=4 568 B8R0.7 C(CCC(=O)O)CCBr TS55559 [0,1,1,0,0,0|1,0,1]=4 569 B8R0.7 C(CCC(=O)O)CCCl TS09966 [0,1,1,0,0,0|1,0,1]=4 570 B8R0.7 C(CCC(=O)O)CCN TS33197 [0,1,1,0,0,0|1,0,1]=4 571 B8R0.7 C(CCC(=O)O)CCN TS94650 [0,1,1,0,0,0|1,0,1]=4 572 B8R0.7 C(CCC(=O)O)CCO TS55607 [0,1,1,0,0,0|1,0,1]=4 573 B8R0.7 C=CCCCCC(=O)O TS36303 [0,1,1,0,0,0|1,0,1]=4 574 B8R0.7 C=CCOCCC(=O)O TS05525 [0,1,1,0,0,0|1,0,1]=4 575 B8R0.7 CC(=O)OCCCC=C TS05339 [0,1,1,0,0,0|0,0,2]=4 576 B8R0.7 CC(=O)OCCCSC TS07491 [0,1,1,0,0,0|1,0,1]=4 577 B8R0.7 CC=CCNCC(=O)O TS36417 [0,1,1,0,0,0|1,0,1]=4 578 B8R0.7 CCCCCCC(=O)C TS36325 [0,1,1,0,0,0|0,0,2]=4 579 B8R0.7 CCCCCCC(=O)Cl TS07515 [0,1,1,0,0,0|1,0,1]=4 580 B8R0.7 CCCCCCC(=O)N TS36432 [0,1,1,0,0,0|1,0,1]=4 581 B8R0.7 CCCCCCC(=O)O TS05558 [0,1,1,0,0,0|1,0,1]=4 582 B8R0.7 CCCCCCC(=O)[O-] TS10169 [0,1,1,0,0,0|1,0,1]=4 583 B8R0.7 CCCCCOC(=O)C TS05568 [0,1,1,0,0,0|0,0,2]=4 584 B8R0.7 CCCCCOC(=O)Cl TS59753 [0,1,1,0,0,0|1,0,1]=4 585 B8R0.7 CCCCOCC(=O)O TS05720 [0,1,1,0,0,0|1,0,1]=4 586 B8R0.7 COCCOCC(=O)O TS08222 [0,1,1,0,0,0|2,0,0]=4 587 B8R0.8 CCCCC(C(=C)C)O TS36338 [0,1,1,0,0,0|1,0,1]=4 588 B8R0.8 CCCCC(C(=O)Br)Br TS68068 [0,1,1,0,0,0|1,0,1]=4 589 B8R0.8 CCCCC(C(=O)Cl)Br TS21557 [0,1,1,0,0,0|1,0,1]=4 590 B8R0.8 CCCCC(C(=O)N)N TS43162 [0,1,1,0,0,0|1,0,1]=4 591 B8R0.8 CCCCC(C(=O)O)Br TS51947 [0,1,1,0,0,0|1,0,1]=4 592 B8R0.8 CCCCC(C(=O)O)N TS05663 [0,1,1,0,0,0|1,0,1]=4 593 B8R0.8 CCCCC(C(=O)O)O TS05717 [0,1,1,0,0,0|1,0,1]=4 594 B8R0.8 CCCCC(C)C(=O)C TS05385 [0,1,1,0,0,0|0,0,2]=4 595 B8R0.8 CCCCC(C)C(=O)Cl TS07516 [0,1,1,0,0,0|1,0,1]=4 596 B8R0.8 CCCCC(C)C(=O)O TS05567 [0,1,1,0,0,0|1,0,1]=4 597 B8R0.8 CCCC[C@@H](C(=O)N)N TS43160 [0,1,1,0,0,0|1,0,1]=4 598 B8R0.8 CCCC[C@@H](C(=O)O)N TS36593 [0,1,1,0,0,0|1,0,1]=4 599 B8R0.8 CCCC[C@H](C(=O)O)N TS05658 [0,1,1,0,0,0|1,0,1]=4 600 B8R0.8 CSCCC(C(=O)O)N TS37819 [0,1,1,0,0,0|2,0,0]=4 601 B8R0.8 CSCCC(C(=O)O)N TS61974 [0,1,1,0,0,0|2,0,0]=4 602 B8R0.8 CSCCC(C(=O)O)O TS65052 [0,1,1,0,0,0|2,0,0]=4 603 B8R0.8 CSCCC(C(=O)[O-])O TS78392 [0,1,1,0,0,0|2,0,0]=4 604 B8R0.8 CSCC[C@@H](C(=O)N)N TS07498 [0,1,1,0,0,0|2,0,0]=4 605 B8R0.8 CSCC[C@@H](C(=O)N)N TS15401 [0,1,1,0,0,0|2,0,0]=4 606 B8R0.8 CSCC[C@@H](C(=O)O)N TS07583 [0,1,1,0,0,0|2,0,0]=4 607 B8R0.8 CSCC[C@@H](C(=O)O)N TS09902 [0,1,1,0,0,0|2,0,0]=4 608 B8R0.8 CSCC[C@@H](C(=O)O)N TS35372 [0,1,1,0,0,0|2,0,0]=4 609 B8R0.8 CSCC[C@@H](C(=O)O)N TS93972 [0,1,1,0,0,0|2,0,0]=4 610 B8R0.8 CSCC[C@H](C(=O)[O-])N TS12996 [0,1,1,0,0,0|2,0,0]=4 611 B8R0.8 C[Se]CCC(C(=O)O)N TS53596 [0,1,1,0,0,0|2,0,0]=4 612 B8R0.8 C[Se]CCC(C(=O)O)N TS93321 [0,1,1,0,0,0|2,0,0]=4 613 B8R0.8 C[Se]CC[C@@H](C(=O)O)N TS64910 [0,1,1,0,0,0|2,0,0]=4 614 B8R0.9 CCC(C)CCC(=O)C TS05381 [0,1,1,0,0,0|0,0,2]=4 615 B8R0.9 CCC(C)CCC(=O)O TS36505 [0,1,1,0,0,0|1,0,1]=4 616 B8R0.28 C(CC(=O)Cl)CC(=O)Cl TS12636 [0,1,1,0,0,0|2,0,0]=4 617 B8R0.28 C(CC(=O)N)CC(=O)O TS05646 [0,1,1,0,0,0|2,0,0]=4 618 B8R0.28 C(CC(=O)O)CC(=O)O TS05706 [0,1,1,0,0,0|2,0,0]=4 619 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] TS13768 [0,1,1,0,0,0|2,0,0]=4 620 B8R0.28 CC(=C)CCCC(=C)C TS05046 [0,1,1,0,0,0|1,0,0]=3 621 B8R0.28 CC(=C)CNCC(=C)C TS05114 [0,1,1,0,0,0|2,0,0]=4 622 B8R0.28 CC(=C)COCC(=C)C TS05181 [0,1,1,0,0,0|2,0,0]=4 623 B8R0.28 CC(=C)CSCC(=C)C TS06774 [0,1,1,0,0,0|2,0,0]=4 624 B8R0.28 CC(=C)CSCC(=C)C TS06775 [0,1,1,0,0,0|2,0,0]=4 625 B8R0.28 CC(=CCCC(=O)C)C TS36151 [0,1,1,0,0,0|0,0,2]=4 626 B8R0.28 CC(=O)CCCC(=O)O TS36468 [0,1,1,0,0,0|1,0,0]=3 627 B8R0.28 CC(=O)NCCC(=O)O TS05634 [0,1,1,0,0,0|2,0,0]=4 628 B8R0.28 CC(C)CCCC(=C)C TS05218 [0,1,1,0,0,0|1,0,1]=4 629 B8R0.28 CC(C)CCCC(=O)O TS36507 [0,1,1,0,0,0|0,0,2]=4 630 B8R0.28 CN(C)CCCC(=O)O TS12444 [0,1,1,0,0,0|1,0,1]=4 631 B8R0.1 CC=CC(=O)OCC=C TS36127 [0,1,1,0,0,0|0,0,2]=4 632 B8R0.1 CCCC(=O)OCC=C TS05341 [0,1,1,0,0,0|0,0,2]=4 633 B8R0.1 CCCC(=O)OCCC TS05549 [0,1,1,0,0,0|0,0,2]=4 634 B8R0.1 CCCC(=O)OCSC TS07493 [0,1,1,0,0,0|1,0,1]=4 635 B8R0.1 CCCC(C)COC=O TS36501 [0,1,1,0,0,0|0,0,2]=4 636 B8R0.1 CCCCC(=O)C=CC TS05182 [0,1,1,0,0,0|0,0,0]=2 637 B8R0.1 CCCCC(=O)CCC TS36329 [0,1,1,0,0,0|0,0,2]=4 638 B8R0.1 CCCCC(=O)OC=C TS05348 [0,1,1,0,0,0|1,0,1]=4 639 B8R0.1 CCCCC(=O)OCC TS36495 [0,1,1,0,0,0|1,0,1]=4 640 B8R0.1 CCCCC(C=CC)O TS05375 [0,1,1,0,0,0|0,0,2]=4 641 B8R0.1 CCCOC(=O)C=CC TS05345 [0,1,1,0,0,0|0,0,0]=2 642 B8R0.1 CCOC(=O)C=CC#N TS05080 [0,1,1,0,0,0|1,0,1]=4 643 B8R0.1 CCOC(=O)C=CC=O TS36273 [0,1,1,0,0,0|1,0,1]=4 644 B8R0.1 CCOC(=O)C=CCBr TS51583 [0,1,1,0,0,0|1,0,0]=3 645 B8R0.1 CCOC(=O)CCCBr TS16550 [0,1,1,0,0,0|1,0,1]=4 646 B8R0.1 CCOC(=O)CCCCl TS93676 [0,1,1,0,0,0|1,0,1]=4 647 B8R0.1 CCOC(=O)CCCN TS43285 [0,1,1,0,0,0|1,0,1]=4 648 B8R0.1 CCOC(=O)CCC[Zn+] TS68422 [0,1,1,0,0,0|1,0,1]=4 649 B8R0.1 CCOCC(=O)OCC TS05732 [0,1,1,0,0,0|1,0,1]=4 650 B8R0.3 CCC(C(=O)OCC)Br TS51943 [0,1,1,0,0,0|1,0,1]=4 651 B8R0.3 CCC(C(=O)OCC)N TS05659 [0,1,1,0,0,0|1,0,1]=4 652 B8R0.3 CCC(C(=O)OCC)O TS05723 [0,1,1,0,0,0|1,0,1]=4 653 B8R0.3 CCC(C)C(=O)C=CC TS05192 [0,1,1,0,0,0|0,0,0]=2 654 B8R0.3 CCC(C)C(=O)OCC TS36496 [0,1,1,0,0,0|1,0,1]=4 655 B8R0.3 CCC=C(C)C(CC)O TS36335 [0,1,1,0,0,0|1,0,1]=4 656 B8R0.3 CCCC(=O)C(C)CC TS36333 [0,1,1,0,0,0|0,0,2]=4 657 B8R0.3 CCOC(=O)C(=CC)C TS05350 [0,1,1,0,0,0|1,0,0]=3 658 B8R0.22 CCCC(CC=O)SC TS40466 [0,1,1,0,0,0|0,0,2]=4 659 B8R1.2 C1CC(=COC1)C=O TS31909 [1,1,0,0,0,0|1,0,0]=3 660 B8R1.2 C1CCC(=CC1)C#N TS04115 [1,1,0,0,0,0|0,0,2]=4 661 B8R1.2 C1CCC(=CC1)C=O TS31838 [1,1,0,0,0,0|0,0,1]=3 662 B8R1.2 C1CCC(=CC1)CBr TS90142 [1,1,0,0,0,0|0,0,1]=3 663 B8R1.2 C1COCC(=C1)C=O TS31902 [1,1,0,0,0,0|1,0,1]=4 664 B8R1.2 CCC1=CCCCC1 TS31842 [1,1,0,0,0,0|0,0,1]=3 665 B8R1.2 COC1=CCCCC1 TS04308 [1,1,0,0,0,0|0,0,1]=3 666 B8R1.2 COC1=CCOCC1 TS04435 [1,1,0,0,0,0|1,0,1]=4 667 B8R1.2 COC1=NCCCC1 TS04387 [1,1,0,0,0,0|1,0,1]=4 668 B8R1.2 COC1CCCC=C1 TS31935 [1,1,0,0,0,0|0,0,1]=3 669 B8R1.3 C1CC(=O)CCC1O TS94873 [1,1,0,0,0,0|0,0,2]=4 670 B8R1.3 C1CC(=O)NCC1N TS88548 [1,1,0,0,0,0|1,0,1]=4 671 B8R1.3 C1C[C@@H](C=C[C@H]1O)O TS32069 [1,1,0,0,0,0|0,0,2]=4 672 B8R1.3 CC1CCC(=O)CC1 TS39765 [1,1,0,0,0,0|0,0,2]=4 673 B8R1.5 C1CC(C(=O)NC1)N TS39701 [1,1,0,0,0,0|1,0,1]=4 674 B8R1.5 C1CC(C(=O)NC1)O TS02789 [1,1,0,0,0,0|1,0,1]=4 675 B8R1.5 C1CCC(=O)C(=O)C1 TS46777 [1,1,0,0,0,0|0,0,1]=3 676 B8R1.5 C1CCC(=O)C(C1)Br TS55160 [1,1,0,0,0,0|0,0,2]=4 677 B8R1.5 C1CCC(=O)C(C1)Cl TS36731 [1,1,0,0,0,0|0,0,2]=4 678 B8R1.5 C1CCC(=O)C(C1)O TS32072 [1,1,0,0,0,0|0,0,2]=4 679 B8R1.5 C1CCN(C(=O)C1)N TS32084 [1,1,0,0,0,0|1,0,1]=4 680 B8R1.5 C1CNC(=O)C(=O)N1 TS32054 [1,1,0,0,0,0|2,0,0]=4 681 B8R1.5 C1C[C@@H](C(=O)NC1)N TS46661 [1,1,0,0,0,0|1,0,1]=4 682 B8R1.5 C1C[C@H](C(=O)NC1)N TS32081 [1,1,0,0,0,0|1,0,1]=4 683 B8R1.5 CC1=C(CCCC1)C TS31858 [1,1,0,0,0,0|0,0,1]=3 684 B8R1.5 CC1=CCCCC1=O TS31839 [1,1,0,0,0,0|0,0,0]=2 685 B8R1.5 CC1=NCCCN1C TS04326 [1,1,0,0,0,0|2,0,0]=4 686 B8R1.5 CC1CCCC=C1C TS31849 [1,1,0,0,0,0|0,0,1]=3 687 B8R1.5 CC1CCCCC1=C TS31851 [1,1,0,0,0,0|0,0,2]=4 688 B8R1.5 CC1CCCCC1=O TS01136 [1,1,0,0,0,0|0,0,2]=4 689 B8R1.5 CC1CCNCC1=O TS92225 [1,1,0,0,0,0|1,0,1]=4 690 B8R1.5 CN1CCCCC1=O TS04393 [1,1,0,0,0,0|1,0,1]=4 691 B8R1.1 C1CC(=O)NC1CN TS32080 [0,1,0,0,1,0|1,0,1]=4 692 B8R1.1 C1CC(=O)N[C@@H]1CBr TS46367 [0,1,0,0,1,0|1,0,1]=4 693 B8R1.1 C1CC(=O)N[C@@H]1CN TS32077 [0,1,0,0,1,0|1,0,1]=4 694 B8R1.1 C1CC(=O)N[C@@H]1CO TS00316 [0,1,0,0,1,0|1,0,1]=4 695 B8R1.1 C1CC(=O)N[C@H]1CBr TS46368 [0,1,0,0,1,0|1,0,1]=4 696 B8R1.1 C1CC(=O)N[C@H]1CN TS32073 [0,1,0,0,1,0|1,0,1]=4 697 B8R1.1 C1CC(=O)O[C@@H]1CO TS00317 [0,1,0,0,1,0|1,0,1]=4 698 B8R1.1 C1CC(=O)O[C@H]1CO TS39983 [0,1,0,0,1,0|1,0,1]=4 699 B8R1.1 CCC1=CCC(=C1)C TS04143 [0,1,0,0,1,0|1,0,1]=4 700 B8R1.1 CCC1CCC(=O)C1 TS31941 [0,1,0,0,1,0|0,0,2]=4 701 B8R1.1 CCC1CCC(=O)O1 TS04438 [0,1,0,0,1,0|1,0,1]=4 702 B8R1.1 COC1=CC(=O)NC1 TS32006 [0,1,0,0,1,0|1,0,0]=3 703 B8R1.1 COC1=CC(=O)OC1 TS32039 [0,1,0,0,1,0|1,0,0]=3 704 B8R1.1 Cc1cc(no1)C=O TS08758 [0,1,0,0,1,0|2,0,0]=4 705 B8R1.1 Cc1cc(sc1)C=O TS36137 [0,1,0,0,1,0|1,0,1]=4 706 B8R1.1 c1c(o[nH]c1=O)CN TS32048 [0,1,0,0,1,0|2,0,0]=4 707 B8R1.18 CC1=CC(=O)OC1=O TS22789 [0,1,0,0,1,0|1,0,1]=4 708 B8R1.18 CC1=CC(=O)OC1O TS32042 [0,1,0,0,1,0|1,0,0]=3 709 B8R1.18 CC1C(=O)C=C(O1)C TS31920 [0,1,0,0,1,0|1,0,0]=3 710 B8R1.18 CC1CC(=O)CC1C TS31939 [0,1,0,0,1,0|0,0,2]=4 711 B8R1.18 CC1CC(=O)OC1=O TS32036 [0,1,0,0,1,0|2,0,0]=4 712 B8R1.18 CC1CC(C(=O)O1)Br TS47655 [0,1,0,0,1,0|1,0,1]=4 713 B8R1.18 C[C@@H]1CC(=O)C[C@@H]1C TS04316 [0,1,0,0,1,0|0,0,2]=4 714 B8R1.50 C1CC(=O)N(C1=O)Br TS08620 [0,1,0,0,1,0|2,0,0]=4 715 B8R1.50 C1CC(=O)N(C1=O)Cl TS08631 [0,1,0,0,1,0|2,0,0]=4 716 B8R1.50 C1CC(=O)N(C1=O)I TS56402 [0,1,0,0,1,0|2,0,0]=4 717 B8R1.50 C1CC(=O)N(C1=O)O TS39608 [0,1,0,0,1,0|2,0,0]=4 718 B8R1.50 CC1=C(C(=O)CC1)Br TS13616 [0,1,0,0,1,0|0,0,0]=2 719 B8R1.50 CC1C(=O)CCC1=O TS04283 [0,1,0,0,1,0|1,0,1]=4 720 B8R1.50 CC1CCC(=C1C)C TS31847 [0,1,0,0,1,0|1,0,1]=4 721 B8R1.50 CC1CCC(=O)N1C TS04391 [0,1,0,0,1,0|1,0,1]=4 722 B8R1.50 CN1C(=O)CCC1=O TS04372 [0,1,0,0,1,0|2,0,0]=4 723 B8R1.51 CC1(CCC(=O)N1)C TS32021 [0,1,0,0,1,0|1,0,1]=4 724 B8R1.51 CC1(CCC(=O)O1)C TS16955 [0,1,0,0,1,0|1,0,1]=4 725 B8R1.51 CP1(=O)CCC(=O)O1 TS05863 [0,1,0,0,1,0|2,0,0]=4 726 B8R1.11 C1CC(=C(C1)N)C#N TS31772 [0,1,0,0,1,0|1,0,1]=4 727 B8R1.11 C1CC(=O)C(=C1)CO TS31910 [0,1,0,0,1,0|0,0,1]=3 728 B8R1.11 C1CC(=O)N(C1)CO TS04519 [0,1,0,0,1,0|1,0,0]=3 729 B8R1.11 C1CC(C(=O)C1)C#N TS64878 [0,1,0,0,1,0|0,0,2]=4 730 B8R1.11 C=CN1CCCC1=O TS04250 [0,1,0,0,1,0|1,0,1]=4 731 B8R1.11 CCC1=C(CCC1)C TS04224 [0,1,0,0,1,0|1,0,0]=3 732 B8R1.11 CCC1CCCC1=O TS31928 [0,1,0,0,1,0|0,0,1]=3 733 B8R1.11 CCN1CCCC1=O TS32015 [0,1,0,0,1,0|1,0,0]=3 734 B8R1.19 CC1(CCCC1=O)C TS31947 [0,1,0,0,1,0|0,0,1]=3 735 B8R1.19 CC1(CCOC1=O)Br TS47654 [0,1,0,0,1,0|1,0,1]=4 736 B8R1.19 CC1(CCOC1=O)C TS55730 [0,1,0,0,1,0|1,0,1]=4 737 B10R1.2 CCN1CCNC(=O)C1=O TS16309 [0,2,0,0,0,0|2,0,0]=4 738 B10R1.8 CC1CC(CC(=C1)C)C=O TS37222 [0,2,0,0,0,0|1,0,1]=4 739 B10R1.8 CCC1CC(=CC(=O)C1)C TS37224 [0,2,0,0,0,0|0,0,0]=2 740 B10R1.8 CCC1CC(=O)CC(=O)C1 TS41889 [0,2,0,0,0,0|1,0,1]=4 741 B10R1.113 CC(C)N1CCCC(=O)C1 TS46973 [0,2,0,0,0,0|1,0,1]=4 742 B10R1.22 CC1CC(=O)C(C(=O)C1)C TS06466 [0,2,0,0,0,0|1,0,1]=4 743 B10R1.329 CC1(CC(=CC(=O)C1)Cl)C TS11094 [0,2,0,0,0,0|1,0,0]=3 744 B10R1.329 CC1(CC(=CC(=O)C1)N)C TS33184 [0,2,0,0,0,0|1,0,0]=3 745 B10R1.329 CC1(CC(=O)CC(=O)C1)C TS02056 [0,2,0,0,0,0|1,0,1]=4 746 B10R1.329 CC1(CC(=O)NC(=O)C1)C TS06598 [0,2,0,0,0,0|2,0,0]=4 747 B10R1.329 CC1(CC(=O)OC(=O)C1)C TS37560 [0,2,0,0,0,0|2,0,0]=4 748 B10R1.329 CC1(CC(=O)OC(=O)C1)O TS40146 [0,2,0,0,0,0|2,0,0]=4 749 B10R1.329 CC1=CC(=C)CC(C1)(C)C TS06117 [0,2,0,0,0,0|1,0,0]=3 750 B10R1.329 CC1=CC(=CC(C1)(C)C)C TS06124 [0,2,0,0,0,0|1,0,1]=4 751 B10R1.329 CC1=CC(=O)CC(C1)(C)C TS37216 [0,2,0,0,0,0|0,0,0]=2 752 B10R1.329 CC1=CC(=O)OC(O1)(C)C TS34612 [0,2,0,0,0,0|2,0,0]=4 753 B10R1.329 CC1CC(=O)CC(C1)(C)C TS06507 [0,2,0,0,0,0|0,0,2]=4 754 B10R1.25 CC1=C(CCC(=O)N1)C#N TS06047 [0,2,0,0,0,0|1,0,1]=4 755 B10R1.25 CC1C=C(CCC1C=O)C TS37211 [0,2,0,0,0,0|1,0,1]=4 756 B10R1.25 CC1C=C(CCC1CO)C TS06492 [0,2,0,0,0,0|1,0,1]=4 757 B10R1.63 CC1(CCC(=O)OC1=O)C TS37559 [0,2,0,0,0,0|2,0,0]=4 758 B8R1.6 CCCC1CC(=O)N1 TS32013 [0,0,1,1,0,0|1,0,1]=4 759 B8R1.7 C1C=CCC1C(=O)O TS16735 [0,0,1,1,0,0|1,0,1]=4 760 B8R1.7 C1CCC(C1)C(=O)Cl TS36732 [0,0,1,1,0,0|1,0,1]=4 761 B8R1.7 C1CCC(C1)C(=O)N TS04395 [0,0,1,1,0,0|1,0,1]=4 762 B8R1.7 C1CCC(C1)C(=O)O TS55824 [0,0,1,1,0,0|1,0,1]=4 763 B8R1.7 C1CNCC1C(=O)N TS32074 [0,0,1,1,0,0|2,0,0]=4 764 B8R1.7 C1CNCC1C(=O)N TS85947 [0,0,1,1,0,0|2,0,0]=4 765 B8R1.7 C1CNCC1C(=O)O TS22734 [0,0,1,1,0,0|2,0,0]=4 766 B8R1.7 C1CNC[C@@H]1C(=O)N TS86748 [0,0,1,1,0,0|2,0,0]=4 767 B8R1.7 C1CNC[C@@H]1C(=O)O TS04526 [0,0,1,1,0,0|2,0,0]=4 768 B8R1.7 C1CNC[C@H]1C(=O)N TS87104 [0,0,1,1,0,0|2,0,0]=4 769 B8R1.7 C1CNC[C@H]1C(=O)N TS90204 [0,0,1,1,0,0|2,0,0]=4 770 B8R1.7 C1CNC[C@H]1C(=O)O TS85658 [0,0,1,1,0,0|2,0,0]=4 771 B8R1.7 C1COCC1C(=O)N TS88172 [0,0,1,1,0,0|2,0,0]=4 772 B8R1.7 C1COCC1C(=O)O TS59430 [0,0,1,1,0,0|2,0,0]=4 773 B8R1.7 C1COC[C@@H]1C(=O)O TS08087 [0,0,1,1,0,0|2,0,0]=4 774 B8R1.7 C1COC[C@H]1C(=O)O TS32191 [0,0,1,1,0,0|2,0,0]=4 775 B8R1.7 CC(=O)C1CCCC1 TS46943 [0,0,1,1,0,0|0,0,2]=4 776 B8R1.7 CC(=O)C1CCCC1 TS52586 [0,0,1,1,0,0|0,0,2]=4 777 B8R1.22 C1CC(=O)CCC=C1 TS04197 [0,0,1,1,0,0|0,0,2]=4 778 B8R1.22 C1CC(=O)CCNC1 TS89498 [0,0,1,1,0,0|1,0,1]=4 779 B8R1.22 C1CCC(=O)C=CC1 TS01401 [0,0,1,1,0,0|0,0,2]=4 780 B8R1.22 C1CCC(=O)NCC1 TS04386 [0,0,1,1,0,0|1,0,1]=4 781 B8R1.22 C1CCC(=O)NCC1 TS49157 [0,0,1,1,0,0|1,0,1]=4 782 B8R1.22 C1CCC(=O)OCC1 TS59735 [0,0,1,1,0,0|1,0,1]=4 783 B8R1.22 C1CCCC(=O)CC1 TS31926 [0,0,1,1,0,0|0,0,2]=4 784 B8R1.22 CC1=CCCCCC1 TS04216 [0,0,1,1,0,0|1,0,1]=4 785 B8R1.35 C1CC1CCC(=O)O TS04433 [0,0,1,1,0,0|1,0,1]=4 786 B8R1.8 CCCc1ccco1 TS31836 [0,0,1,1,0,0|0,0,2]=4 787 B8R1.8 CCCc1cccs1 TS36171 [0,0,1,1,0,0|0,1,1]=4 788 B8R1.8 CCCc1ccsc1 TS36172 [0,0,1,1,0,0|0,1,1]=4 789 B8R1.37 CCOC(=O)C1CC1 TS32071 [0,0,1,1,0,0|1,0,1]=4 790 B8R2.34 C1CC2CC1C=C2 TS03681 [1,0,0,1,0,0|0,0,1]=3 791 B10R2.42 C1CC2C1C(=O)OC2=O TS39413 [0,0,0,1,0,1|2,0,0]=4 792 B10R2.62 C1CC2CCC1C(=O)N2 TS36068 [0,1,0,1,0,0|1,0,1]=4 793 B10R2.62 C1CN2CCC1C(=O)C2 TS36069 [0,1,0,1,0,0|1,0,1]=4 794 B10R2.62 C1CN2CCC1C(=O)C2 TS70713 [0,1,0,1,0,0|1,0,1]=4 795 B10R2.25 C1CC2CC1C(C2=O)Cl TS07046 [0,1,0,1,0,0|0,0,2]=4 796 B10R2.25 C=C1C2CCC(C2)C1=O TS04898 [0,1,0,1,0,0|0,0,1]=3 797 B6R0.3 CC(=C)C(=O)NC TS03820 [0,0,1,0,1,0|1,0,1]=4 798 B6R0.3 CC(=C)C(=O)OC TS31500 [0,0,1,0,1,0|1,0,1]=4 799 B6R0.3 CC(=NO)C(=O)C TS31543 [0,0,1,0,1,0|2,0,0]=4 800 B6R0.3 CC(=O)C(=O)OC TS31579 [0,0,1,0,1,0|2,0,0]=4 801 B6R0.3 CC(=O)N(C)OC TS56410 [0,0,1,0,1,0|2,0,0]=4 802 B6R0.3 CC(C(=O)C)SC TS32356 [0,0,1,0,1,0|1,0,1]=4 803 B6R0.3 CC(C)C(=O)CBr TS00029 [0,0,1,0,1,0|1,0,1]=4 804 B6R0.3 CC(C)C(=O)OC TS03944 [0,0,1,0,1,0|1,0,1]=4 805 B6R0.3 CC(CO)C(=O)C TS03953 [0,0,1,0,1,0|1,0,1]=4 806 B6R0.3 CC=C(C)C(=O)C TS31447 [0,0,1,0,1,0|0,0,1]=3 807 B6R0.3 CC=C(C)C(=O)Cl TS04767 [0,0,1,0,1,0|1,0,1]=4 808 B6R0.3 CC=C(C)C(=O)O TS03838 [0,0,1,0,1,0|1,0,1]=4 809 B6R0.3 CC=C(C)C(=O)O TS03840 [0,0,1,0,1,0|1,0,1]=4 810 B6R0.3 CCC(=C)C(C)C TS03792 [0,0,1,0,1,0|1,0,1]=4 811 B6R0.3 CCC(=O)C(=O)C TS03844 [0,0,1,0,1,0|1,0,0]=3 812 B6R0.3 CCC(=O)C(=O)O TS31578 [0,0,1,0,1,0|2,0,0]=4 813 B6R0.3 CCC(=O)C(=O)[O-] TS05001 [0,0,1,0,1,0|2,0,0]=4 814 B6R0.3 CCC(=O)C(C)C TS31520 [0,0,1,0,1,0|0,0,1]=3 815 B6R0.3 CCC(=O)N(C)C TS31553 [0,0,1,0,1,0|1,0,0]=3 816 B6R0.3 CCC(C(=O)C)S TS32355 [0,0,1,0,1,0|1,0,1]=4 817 B6R0.3 CCC(C)C(=O)C TS31518 [0,0,1,0,1,0|0,0,1]=3 818 B6R0.3 CCC(C)C(=O)Cl TS04836 [0,0,1,0,1,0|1,0,1]=4 819 B6R0.3 CCC(C)C(=O)O TS03945 [0,0,1,0,1,0|1,0,1]=4 820 B6R0.3 CCN(C)C(=O)Cl TS56394 [0,0,1,0,1,0|2,0,0]=4 821 B6R0.3 CN(C)C(=O)CCl TS55283 [0,0,1,0,1,0|2,0,0]=4 822 B6R0.3 CN(C)C(=O)CN TS00812 [0,0,1,0,1,0|2,0,0]=4 823 B6R0.3 CN(C)C(=O)CN TS40036 [0,0,1,0,1,0|2,0,0]=4 824 B6R0.3 CNC(=O)N(C)C TS31600 [0,0,1,0,1,0|2,0,0]=4 825 B6R1.2 C1=CN=NC1=O TS03479 [1,0,0,0,1,0|2,0,0]=4 826 B6R1.2 C1C(=O)NCN1 TS32972 [1,0,0,0,1,0|2,0,0]=4 827 B6R1.2 C1C=CC(=O)N1 TS71697 [1,0,0,0,1,0|1,0,0]=3 828 B6R1.2 C1C=CC(=O)O1 TS03476 [1,0,0,0,1,0|1,0,0]=3 829 B6R1.2 C1C=CCC1=O TS03462 [1,0,0,0,1,0|0,0,2]=4 830 B6R1.2 C1CC(=N)SC1 TS03910 [1,0,0,0,1,0|2,0,0]=4 831 B6R1.2 C1CC(=NC1)N TS04838 [1,0,0,0,1,0|2,0,0]=4 832 B6R1.2 C1CC(=O)C=C1 TS00977 [1,0,0,0,1,0|0,0,0]=2 833 B6R1.2 C1CC(=O)NC1 TS39938 [1,0,0,0,1,0|1,0,0]=3 834 B6R1.2 C1CC(=O)NC1 TS63365 [1,0,0,0,1,0|1,0,0]=3 835 B6R1.2 C1CC(=O)SC1 TS31607 [1,0,0,0,1,0|1,0,0]=3 836 B6R1.2 C1CC(=S)NC1 TS03912 [1,0,0,0,1,0|1,1,0]=4 837 B6R1.2 C1CC(C=C1)Cl TS31621 [1,0,0,0,1,0|1,0,1]=4 838 B6R1.2 C1CC=C(C1)Cl TS31619 [1,0,0,0,1,0|1,0,0]=3 839 B6R1.2 C1CCC(=O)C1 TS03493 [1,0,0,0,1,0|0,0,1]=3 840 B6R1.2 C1CCS(=O)C1 TS31677 [1,0,0,0,1,0|1,0,1]=4 841 B6R1.2 C1CNC(=O)N1 TS93146 [1,0,0,0,1,0|2,0,0]=4 842 B6R1.2 C1CNCC1=O TS88446 [1,0,0,0,1,0|1,0,1]=4 843 B6R1.2 C1CNNC1=O TS04946 [1,0,0,0,1,0|2,0,0]=4 844 B6R1.2 C1COC(=O)N1 TS03552 [1,0,0,0,1,0|2,0,0]=4 845 B6R1.2 C1COC(=O)O1 TS71793 [1,0,0,0,1,0|2,0,0]=4 846 B6R1.2 C1COCC1=O TS01440 [1,0,0,0,1,0|1,0,1]=4 847 B6R1.2 C1CSC(=O)N1 TS03996 [1,0,0,0,1,0|2,0,0]=4 848 B6R1.2 C1CSCC1=O TS81072 [1,0,0,0,1,0|1,0,1]=4 849 B6R1.2 CC1=CCCC1 TS71683 [1,0,0,0,1,0|0,0,0]=2 850 B6R1.2 CC1=CCCO1 TS03492 [1,0,0,0,1,0|1,0,0]=3 851 B6R1.2 CC1=NCCC1 TS32917 [1,0,0,0,1,0|1,0,0]=3 852 B6R1.2 CC1=NCCO1 TS71733 [1,0,0,0,1,0|2,0,0]=4 853 B6R1.2 CC1=NCCS1 TS03913 [1,0,0,0,1,0|2,0,0]=4 854 B6R1.2 CC1CCCC1 TS22155 [1,0,0,0,1,0|0,0,2]=4 855 B6R1.2 CC1CCCC1 TS22325 [1,0,0,0,1,0|0,0,2]=4 856 B6R1.2 CC1CCCC1 TS31194 [1,0,0,0,1,0|0,0,2]=4 857 B6R1.2 CC1CCCC1 TS69413 [1,0,0,0,1,0|0,0,2]=4 858 B6R1.2 CC1CCCC1 TS77214 [1,0,0,0,1,0|0,0,2]=4 859 B6R1.2 CC1CCCC1 TS77590 [1,0,0,0,1,0|0,0,2]=4 860 B6R1.2 CC1CCCN1 TS03512 [1,0,0,0,1,0|1,0,1]=4 861 B6R1.2 CC1CCCO1 TS71748 [1,0,0,0,1,0|1,0,1]=4 862 B6R1.2 CC1CCCS1 TS03982 [1,0,0,0,1,0|1,0,1]=4 863 B6R1.2 CN1CCCC1 TS85196 [1,0,0,0,1,0|1,0,1]=4 864 B6R1.2 C[C@H]1CCCN1 TS08127 [1,0,0,0,1,0|1,0,1]=4 865 B6R1.2 C[C@H]1CCCN1 TS59864 [1,0,0,0,1,0|1,0,1]=4 866 B6R1.2 Cc1cc[nH]c1 TS70679 [1,0,0,0,1,0|1,0,1]=4 867 B6R1.2 Cc1cc[nH]n1 TS70653 [1,0,0,0,1,0|2,0,0]=4 868 B6R1.2 Cc1ccco1 TS03463 [1,0,0,0,1,0|1,0,1]=4 869 B6R1.2 Cc1cccs1 TS65607 [1,0,0,0,1,0|1,0,1]=4 870 B6R1.2 Cc1ccno1 TS71696 [1,0,0,0,1,0|2,0,0]=4 871 B6R1.2 Cc1ccoc1 TS02846 [1,0,0,0,1,0|1,0,1]=4 872 B6R1.2 Cc1ccsc1 TS70682 [1,0,0,0,1,0|1,0,1]=4 873 B6R1.2 Cc1ccsn1 TS39717 [1,0,0,0,1,0|2,0,0]=4 874 B6R1.5 C=C1CC(=O)O1 TS55716 [0,0,0,0,2,0|1,0,1]=4 875 B6R1.5 CC1CC(=O)N1 TS71735 [0,0,0,0,2,0|1,0,1]=4