0 B4R0.2 BrCCCBr D77913 [0,0,0,0,0,0|4,0,0]=4 1 B4R0.2 C#CCCCl C77663 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.2 C#CCCI AC1965 [0,0,0,0,0,0|3,0,1]=4 3 B4R0.2 C#CCCN 31177 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.2 C#CCCN 68194 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.2 C=CCNN D79874 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.2 C=C\C=C/C T71862 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.2 CCCCN T70838 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.2 CCONC AT14498 [0,0,0,0,0,0|3,0,0]=3 9 B4R0.2 COCCI A50601 [0,0,0,0,0,0|2,1,0]=3 10 B4R0.2 CSCCN D73275 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.2 NCCCF 61303 [0,0,0,0,0,0|4,0,0]=4 12 B4R0.2 NCCCN T70045 [0,0,0,0,0,0|4,0,0]=4 13 B4R0.2 NCCCS A11074 [0,0,0,0,0,0|4,0,0]=4 14 B4R0.2 OCCCO D77845 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.2 OCCCS D78398 [0,0,0,0,0,0|4,0,0]=4 16 B4R0.2 SCCCBr 77989 [0,0,0,0,0,0|4,0,0]=4 17 B3R0.1 CCNN D79778 [1,0,0,0,0,0|2,0,0]=3 18 B3R0.1 CCON C13232 [1,0,0,0,0,0|1,1,0]=3 19 B3R0.1 C[Se][Se]C H10908 [1,0,0,0,0,0|0,2,0]=3 20 B3R0.1 ClCCI T71139 [1,0,0,0,0,0|3,0,0]=4 21 B3R0.1 NCCN A12036 [1,0,0,0,0,0|3,0,0]=4 22 B3R0.1 NCCN T72722 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 C=C(C)CON F31248 [0,1,0,0,0,0|2,1,0]=4 24 B5R0.1 C=CC[C@H](C)O 71459 [0,1,0,0,0,0|2,0,1]=4 25 B5R0.1 C=CC[C@H](C)O A12634 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.1 CCC[C@H](C)N P14575 [0,1,0,0,0,0|2,0,0]=3 27 B5R0.1 CCC[C@H](C)N Y10887 [0,1,0,0,0,0|2,0,0]=3 28 B5R0.1 CN(C)CC=O D88083 [0,1,0,0,0,0|3,0,0]=4 29 B5R0.1 CN(C)CCO D93012 [0,1,0,0,0,0|3,0,0]=4 30 B5R0.1 CNCC(=O)[O-] F20742 [0,1,0,0,0,0|3,0,0]=4 31 B5R0.1 CNCC(F)F D86102 [0,1,0,0,0,0|3,0,0]=4 32 B5R0.1 CNC[C@H](C)O AC1157 [0,1,0,0,0,0|2,0,0]=3 33 B5R0.1 CNC[C@H](C)O N12528 [0,1,0,0,0,0|2,0,0]=3 34 B5R0.1 COC[C@H](C)Br 78860 [0,1,0,0,0,0|1,1,0]=3 35 B5R0.1 COC[C@H](C)N 25526 [0,1,0,0,0,0|1,1,0]=3 36 B5R0.1 COC[C@H](C)N D95458 [0,1,0,0,0,0|1,1,0]=3 37 B5R0.1 COC[C@H](C)N W17998 [0,1,0,0,0,0|1,1,0]=3 38 B5R0.1 C[C@H](N)CC#N 12486 [0,1,0,0,0,0|3,0,0]=4 39 B5R0.1 C[C@H](O)CC#N 87623 [0,1,0,0,0,0|3,0,0]=4 40 B5R0.1 C[C@H](O)CCN 83616 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.1 C[C@H](O)CON O10313 [0,1,0,0,0,0|2,1,0]=4 42 B5R0.1 C[S+](C)CCCl 77752 [0,1,0,0,0,0|2,0,1]=4 43 B5R0.2 C#CCCCI C78094 [0,1,0,0,0,0|2,0,1]=4 44 B5R0.2 C#CCCCN 72839 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.2 C#CCOCC C90311 [0,1,0,0,0,0|1,1,1]=4 46 B5R0.2 C=CCCNC W16107 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.2 CCCCON 31644 [0,1,0,0,0,0|2,1,0]=4 48 B5R0.2 CNOCCN D97505 [0,1,0,0,0,0|2,1,0]=4 49 B5R0.2 COCCCO D77912 [0,1,0,0,0,0|1,1,0]=3 50 B5R0.2 NCCCCCl F19552 [0,1,0,0,0,0|3,0,0]=4 51 B5R0.2 NNCCCO AB9423 [0,1,0,0,0,0|3,0,0]=4 52 B5R0.2 O=CCCCO 55817 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.3 CC[C@H](C)CN 88665 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.3 CC[C@H](N)C#N 98383 [0,1,0,0,0,0|3,0,0]=4 55 B5R0.3 CC[PH](=O)CC C77650 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.3 CN[C@@H](C)CO AC8719 [0,1,0,0,0,0|3,0,0]=4 57 B5R0.3 CN[C@@H](C)CO C77593 [0,1,0,0,0,0|3,0,0]=4 58 B5R0.3 CN[C@@H](C)CO D80042 [0,1,0,0,0,0|3,0,0]=4 59 B5R0.3 CN[C@@H](C)CO D80344 [0,1,0,0,0,0|3,0,0]=4 60 B5R0.3 CN[C@@H](C)CO D82586 [0,1,0,0,0,0|3,0,0]=4 61 B5R0.3 COC(=S)SC Y14680 [0,1,0,0,0,0|0,1,1]=3 62 B5R0.3 CO[C@@H](C)CN 91001 [0,1,0,0,0,0|2,1,0]=4 63 B5R0.3 CO[C@@H](C)CO 91002 [0,1,0,0,0,0|2,1,0]=4 64 B5R1.1 C1=CCSC1 F20684 [0,0,0,1,0,0|1,0,1]=3 65 B5R1.1 C1CNNC1 26256 [0,0,0,1,0,0|3,0,0]=4 66 B5R1.1 C1COCN1 A51210 [0,0,0,1,0,0|1,1,0]=3 67 B5R1.2 C=C1COC1 P17999 [0,0,0,1,0,0|1,1,1]=4 68 B5R1.2 C[C@H]1CCN1 98100 [0,0,0,1,0,0|3,0,0]=4 69 B5R1.2 C[C@H]1CCN1 P21034 [0,0,0,1,0,0|3,0,0]=4 70 B5R1.2 ClC1CCC1 T70092 [0,0,0,1,0,0|3,0,0]=4 71 B5R1.2 ClC1CNC1 37968 [0,0,0,1,0,0|3,0,0]=4 72 B5R1.2 ClC1COC1 CS1986 [0,0,0,1,0,0|2,1,0]=4 73 B5R1.2 FC1CNC1 SC2901 [0,0,0,1,0,0|3,0,0]=4 74 B5R1.2 IC1CCC1 P17114 [0,0,0,1,0,0|3,0,0]=4 75 B5R1.2 NC1CSC1 39038 [0,0,0,1,0,0|2,0,0]=3 76 B5R1.2 SC1CNC1 38596 [0,0,0,1,0,0|3,0,0]=4 77 B5R1.2 SC1COC1 32902 [0,0,0,1,0,0|2,1,0]=4 78 B5R1.3 ICC1CC1 P19124 [0,0,0,1,0,0|3,0,0]=4 79 B5R1.3 NNC1CC1 26649 [0,0,0,1,0,0|3,0,0]=4 80 B5R1.3 NNC1CC1 BL010354 [0,0,0,1,0,0|3,0,0]=4 81 B5R1.4 CC1CC1N 72192 [0,0,0,1,0,0|3,0,0]=4 82 B5R1.4 CC1CC1N 72742 [0,0,0,1,0,0|3,0,0]=4 83 B2R0.1 CNC T70981 [2,0,0,0,0,0|1,0,0]=3 84 B2R0.1 CNN C10129 [2,0,0,0,0,0|2,0,0]=4 85 B2R0.1 CSC D78287 [2,0,0,0,0,0|0,0,0]=2 86 B2R0.1 FCI AT16478 [2,0,0,0,0,0|2,0,0]=4 87 B4R0.1 C#C[C@H](C)N AB1311 [1,1,0,0,0,0|1,0,1]=4 88 B4R0.1 C#C[C@H](C)N F31055 [1,1,0,0,0,0|1,0,1]=4 89 B4R0.1 C=C[C@H](C)N 81150 [1,1,0,0,0,0|1,0,1]=4 90 B4R0.1 C=C[C@H](C)N C77628 [1,1,0,0,0,0|1,0,1]=4 91 B4R0.1 C=C[C@H](C)N N11410 [1,1,0,0,0,0|1,0,1]=4 92 B4R0.1 CC(C)CBr P19652 [1,1,0,0,0,0|2,0,0]=4 93 B4R0.1 CC[C@H](C)N 74047 [1,1,0,0,0,0|1,0,0]=3 94 B4R0.1 C[C@H](Br)CN F11189 [1,1,0,0,0,0|2,0,0]=4 95 B4R0.1 C[C@H](Br)CO W17591 [1,1,0,0,0,0|1,1,0]=4 96 B4R0.1 C[C@H](Cl)CN Y14715 [1,1,0,0,0,0|2,0,0]=4 97 B4R0.1 C[C@H](N)C#N I11084 [1,1,0,0,0,0|2,0,0]=4 98 B4R0.1 C[C@H](N)CF AC1136 [1,1,0,0,0,0|2,0,0]=4 99 B4R0.1 C[C@H](N)CF AC6177 [1,1,0,0,0,0|2,0,0]=4 100 B4R0.1 C\C=C(\C)Br D93160 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.1 CCC[C@@H](Br)CC D78429 [0,2,0,0,0,0|2,0,0]=4 102 B6R0.1 CCC[C@H](N)CO C13482 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.1 CC[C@H](S)CCO D84734 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.1 COC[C@@H](O)CN 94767 [0,2,0,0,0,0|1,1,0]=4 105 B6R0.2 CC(Br)CC(C)Br T70499 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.2 C[C@H](N)CN(C)C 76720 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.2 C[C@H](O)CN(C)C A11394 [0,2,0,0,0,0|2,0,0]=4 108 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.3 CSC(=S)N(C)C D93298 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.4 C=C(C)CCCBr 71968 [0,2,0,0,0,0|2,0,0]=4 111 B6R0.4 CC(=O)CCCBr 25631 [0,2,0,0,0,0|2,0,0]=4 112 B6R0.4 CCOC[C@H](C)N 75202 [0,2,0,0,0,0|1,1,0]=4 113 B6R0.4 C[C@H](Cl)CCCCl A11066 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.5 CNCC(C)(C)F 85781 [0,2,0,0,0,0|2,0,0]=4 115 B6R0.6 CC#CCCCO W16152 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.6 CCOCCCBr A11082 [0,2,0,0,0,0|1,1,0]=4 117 B6R0.6 CNCC#CCO 68302 [0,2,0,0,0,0|2,0,0]=4 118 B6R0.6 CNCCCCBr C74879 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.6 CNCCCCN D80538 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.6 NCCCCCBr 97997 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.6 OCCCCCO D77911 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.9 CCC(C#N)CC AC1599 [0,2,0,0,0,0|2,0,0]=4 123 B6R0.9 C\N=C(/NC)SC 66736 [0,2,0,0,0,0|1,0,1]=4 124 B4R1.1 C1CNC1 52818 [1,0,0,1,0,0|1,0,0]=3 125 B4R1.2 C[C@H]1CN1 68557 [1,0,0,1,0,0|1,0,0]=3 126 B4R1.2 IC1CC1 AC5127 [1,0,0,1,0,0|2,0,0]=4 127 B6R1.2 C=C1CCNC1 F13598 [0,1,0,1,0,0|2,0,0]=4 128 B6R1.2 C[C@H]1CCNC1 69327 [0,1,0,1,0,0|2,0,0]=4 129 B6R1.2 C[C@H]1CCSC1 70016 [0,1,0,1,0,0|1,0,0]=3 130 B6R1.2 Cl[C@H]1CCNC1 W15835 [0,1,0,1,0,0|2,0,0]=4 131 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,1,0,1,0,0|1,1,0]=4 132 B6R1.2 F[C@H]1CCNC1 P10396 [0,1,0,1,0,0|2,0,0]=4 133 B6R1.2 F[C@H]1CCNC1 P10397 [0,1,0,1,0,0|2,0,0]=4 134 B6R1.2 I[C@H]1CCOC1 37310 [0,1,0,1,0,0|1,1,0]=4 135 B6R1.2 I[C@H]1CCOC1 37311 [0,1,0,1,0,0|1,1,0]=4 136 B6R1.2 NN1CCCC1 F13227 [0,1,0,1,0,0|2,0,0]=4 137 B6R1.2 NN1CCCC1 S12058 [0,1,0,1,0,0|2,0,0]=4 138 B6R1.2 N[C@H]1CCSC1 70834 [0,1,0,1,0,0|1,0,0]=3 139 B6R1.2 O[C@H]1CCSC1 50208 [0,1,0,1,0,0|1,0,0]=3 140 B6R1.3 BrCCC1CC1 32177 [0,1,0,1,0,0|2,0,0]=4 141 B6R1.3 BrCC[C@H]1CO1 F20905 [0,1,0,1,0,0|1,1,0]=4 142 B6R1.3 CNCC1CC1 P11100 [0,1,0,1,0,0|2,0,0]=4 143 B6R1.3 ICCC1CC1 73383 [0,1,0,1,0,0|2,0,0]=4 144 B6R1.5 CC1CC(=O)C1 P12177 [0,1,0,1,0,0|2,0,0]=4 145 B6R1.5 CC1CC(N)C1 72358 [0,1,0,1,0,0|2,0,0]=4 146 B6R1.5 CN1CC(=O)C1 P15929 [0,1,0,1,0,0|2,0,0]=4 147 B6R1.5 CN1CC(Cl)C1 P18477 [0,1,0,1,0,0|2,0,0]=4 148 B6R1.5 CN1CC(N)C1 37022 [0,1,0,1,0,0|2,0,0]=4 149 B6R1.5 CN1CC(O)C1 37023 [0,1,0,1,0,0|2,0,0]=4 150 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,1,0,1,0,0|2,0,0]=4 151 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,1,0,1,0,0|2,0,0]=4 152 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,1,0,1,0,0|2,0,0]=4 153 B6R1.10 CC1(F)CNC1 88058 [0,1,0,1,0,0|2,0,0]=4 154 B6R1.10 CC1(N)CCC1 P10590 [0,1,0,1,0,0|2,0,0]=4 155 B6R1.10 CC1(N)CCC1 P10892 [0,1,0,1,0,0|2,0,0]=4 156 B6R1.10 CC1(N)COC1 52948 [0,1,0,1,0,0|1,1,0]=4 157 B6R1.10 CC1(N)CSC1 P16047 [0,1,0,1,0,0|1,0,0]=3 158 B6R1.10 CC1(O)CCC1 83777 [0,1,0,1,0,0|2,0,0]=4 159 B6R1.10 CC1(O)CNC1 54439 [0,1,0,1,0,0|2,0,0]=4 160 B6R1.10 CC1(O)CSC1 P15377 [0,1,0,1,0,0|1,0,0]=3 161 B6R1.11 C[C@H](N)C1CC1 N10509 [0,1,0,1,0,0|2,0,0]=4 162 B6R1.11 C[C@H](N)C1CC1 W12229 [0,1,0,1,0,0|2,0,0]=4 163 B6R1.11 C[C@H](O)C1CC1 C77522 [0,1,0,1,0,0|2,0,0]=4 164 B6R1.11 C[C@H](O)C1CC1 C77523 [0,1,0,1,0,0|2,0,0]=4 165 B6R1.1 C1CCNNC1 71659 [0,1,0,1,0,0|2,0,0]=4 166 B6R1.6 CNC1CCC1 20929 [0,1,0,1,0,0|2,0,0]=4 167 B6R1.6 CSC1CNC1 37205 [0,1,0,1,0,0|1,0,0]=3 168 B6R1.6 FCC1CNC1 86811 [0,1,0,1,0,0|2,0,0]=4 169 B6R1.6 NCC1CNC1 26899 [0,1,0,1,0,0|2,0,0]=4 170 B6R1.6 NNC1CSC1 BL010352 [0,1,0,1,0,0|2,0,0]=4 171 B6R1.6 OCC1CNC1 65945 [0,1,0,1,0,0|2,0,0]=4