0 B6R1.1 C1COCCN1 S503576 [0,0,0,0,0,0|0,0,0]=0 1 B6R1.1 C1COCCN1 S579327 [0,0,0,0,0,0|0,0,0]=0 2 B6R1.1 C1COCCN1 S683396 [0,0,0,0,0,0|0,0,0]=0 3 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,0,0,0|1,1,0]=3 4 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,0,0,0|1,0,1]=3 5 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,0,0,0|1,0,1]=3 6 B7R1.3 CC1=NCCCN1 PH016717 [0,1,0,0,0,0|2,0,1]=4 7 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,0,0,0|0,0,0]=1 8 B7R1.3 CC1NCCCS1 T149675 [0,1,0,0,0,0|2,0,0]=3 9 B7R1.3 IC1=CCCCC1 PH008510 [0,1,0,0,0,0|2,0,1]=4 10 B7R1.3 NC1CCCCC1 S512877 [0,1,0,0,0,0|2,0,0]=3 11 B7R1.3 NC1CCCCC1 S669822 [0,1,0,0,0,0|2,0,0]=3 12 B7R1.3 NC1CCCCC1 S926507 [0,1,0,0,0,0|2,0,0]=3 13 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,0,0,0|1,0,0]=2 14 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,0,0,0|1,0,0]=2 15 B7R1.3 O=C1CCCNC1 CDS006090 [0,1,0,0,0,0|1,0,1]=3 16 B7R1.3 O=C1COCCN1 T160245 [0,1,0,0,0,0|0,0,1]=2 17 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,0,0,0|1,0,1]=3 18 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,0,0,0|0,1,1]=3 19 B7R1.3 O=C1NCCCN1 S436712 [0,1,0,0,0,0|2,0,1]=4 20 B7R1.3 O=C1NCCCO1 CBR00063 [0,1,0,0,0,0|2,0,1]=4 21 B7R1.3 O=C1OCCCO1 S939668 [0,1,0,0,0,0|2,0,1]=4 22 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,0,0,0|2,1,0]=4 23 B7R1.3 O=S1CCNCC1 CDS019871 [0,1,0,0,0,0|0,1,0]=2 24 B7R1.3 OC1CCCSC1 S461172 [0,1,0,0,0,0|1,1,0]=3 25 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,0,0,0|1,0,0]=2 26 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,0,0,0|1,0,0]=2 27 B5R0.2 C#CCSCC R436380 [0,0,1,0,0,0|1,1,1]=4 28 B5R0.2 C=CCNCC PH014544 [0,0,1,0,0,0|1,0,1]=3 29 B5R0.2 C=CCSCC S620327 [0,0,1,0,0,0|1,1,1]=4 30 B5R0.2 C=CSCCO PH007226 [0,0,1,0,0,0|1,0,2]=4 31 B5R0.2 CCC/C=N/O S429139 [0,0,1,0,0,0|2,0,1]=4 32 B5R0.2 CCCCSC S447420 [0,0,1,0,0,0|1,1,0]=3 33 B5R0.2 CCCC[Hg]Cl S829617 [0,0,1,0,0,0|3,0,0]=4 34 B5R0.2 CCCNCC CDS000615 [0,0,1,0,0,0|1,0,0]=2 35 B5R0.2 CCCOCC CDS000380 [0,0,1,0,0,0|1,0,0]=2 36 B5R0.2 CCNNCC S814563 [0,0,1,0,0,0|2,0,0]=3 37 B5R0.2 CCOCCN CDS000379 [0,0,1,0,0,0|0,0,0]=1 38 B5R0.2 CCSCCO PH011451 [0,0,1,0,0,0|1,0,0]=2 39 B5R0.2 CNCCCBr PH013730 [0,0,1,0,0,0|2,0,0]=3 40 B5R0.2 COCCSC S698245 [0,0,1,0,0,0|1,0,0]=2 41 B5R0.2 CSCCC#N T160407 [0,0,1,0,0,0|2,1,0]=4 42 B5R0.2 OC/C=C/CO PH000110 [0,0,1,0,0,0|2,0,1]=4 43 B5R0.2 OCCC#CI T240249 [0,0,1,0,0,0|2,0,1]=4 44 B7R2.13 C1OCC2C1O2 PHB00276 [0,0,0,1,0,0|1,0,0]=2 45 B5R1.1 C1=CCNC1 ANV00248 [0,0,0,0,1,0|0,0,2]=3 46 B5R1.1 C1=NNCC1 CDS000117 [0,0,0,0,1,0|1,0,1]=3 47 B7R1.24 C1=CCCC=CC1 T178241 [0,0,0,0,0,1|2,0,1]=4 48 B7R1.24 C1CNCCOC1 CDS001609 [0,0,0,0,0,1|0,0,0]=1 49 B7R1.24 C1CNCCSC1 SYX00228 [0,0,0,0,0,1|0,1,0]=2 50 B4R0.2 C=CCCN CDS021978 [1,0,1,0,0,0|0,0,2]=4 51 B4R0.2 CCCC[NH3+] S342920 [1,0,1,0,0,0|0,0,1]=3 52 B4R0.2 CC[PbH2]CC S818542 [1,0,1,0,0,0|1,0,0]=3 53 B4R0.2 CNCC#N CDS000167 [1,0,1,0,0,0|1,0,1]=4 54 B4R0.2 CNCC#N S570885 [1,0,1,0,0,0|1,0,1]=4 55 B4R0.2 N#CCCN CDS007521 [1,0,1,0,0,0|1,0,1]=4 56 B4R0.2 NCCCF CDS007794 [1,0,1,0,0,0|1,0,0]=3 57 B4R0.2 OCCCF CDS002969 [1,0,1,0,0,0|1,0,0]=3 58 B4R0.2 OCNCCl R464872 [1,0,1,0,0,0|1,0,0]=3 59 B4R0.2 SCCCN OTV000791 [1,0,1,0,0,0|1,0,0]=3 60 B6R0.1 C(=O)CC(C)OC T278319 [0,1,1,0,0,0|2,0,0]=4 61 B6R0.1 C=C(CO)CCO T293814 [0,1,1,0,0,0|2,0,0]=4 62 B6R0.1 CC(CO)CCN CDS000171 [0,1,1,0,0,0|2,0,0]=4 63 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,1,0,0,0|1,0,1]=4 64 B6R0.1 CCC(=O)COC CDS024044 [0,1,1,0,0,0|1,0,1]=4 65 B6R0.1 CCC(C)CCN CBR00385 [0,1,1,0,0,0|1,0,0]=3 66 B6R0.1 CCCC(C)NC PH018184 [0,1,1,0,0,0|1,0,0]=3 67 B6R0.1 CCCC(N)CC CBR01120 [0,1,1,0,0,0|2,0,0]=4 68 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,1,0,0,0|1,0,1]=4 69 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,1,0,0,0|1,0,1]=4 70 B6R0.1 CCNC(C)CC CBR00870 [0,1,1,0,0,0|1,0,0]=3 71 B6R0.1 CC[C@H](N)COC PH019017 [0,1,1,0,0,0|1,0,0]=3 72 B6R0.1 CNC(C)CCO CBR02003 [0,1,1,0,0,0|2,0,0]=4 73 B6R0.1 CNCC(=O)NC CBR00235 [0,1,1,0,0,0|1,0,1]=4 74 B6R0.1 CNCC(=O)OC PH006931 [0,1,1,0,0,0|0,0,1]=3 75 B6R0.1 COCC(O)CCl S615455 [0,1,1,0,0,0|2,0,0]=4 76 B6R0.1 COCC(O)CN CDS009718 [0,1,1,0,0,0|2,0,0]=4 77 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,1,0,0,0|2,0,0]=4 78 B6R0.4 C=CCNC(C)C CBR02371 [0,1,1,0,0,0|1,0,1]=4 79 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,1,0,0,0|1,0,1]=4 80 B6R0.4 CC(=O)OCCS S363049 [0,1,1,0,0,0|1,0,1]=4 81 B6R0.4 CC(C)OCCN CDS000373 [0,1,1,0,0,0|0,0,0]=2 82 B6R0.4 CCCCC(=N)N PH017352 [0,1,1,0,0,0|1,0,1]=4 83 B6R0.4 CCCCC(=S)N PH000512 [0,1,1,0,0,0|1,0,1]=4 84 B6R0.4 CCCSC(C)C S570702 [0,1,1,0,0,0|1,1,0]=4 85 B6R0.4 CCNCC(=O)N S877379 [0,1,1,0,0,0|0,0,2]=4 86 B6R0.4 CCNCC(=O)N S986194 [0,1,1,0,0,0|0,0,2]=4 87 B6R0.4 CNCCC(=O)O CDS013939 [0,1,1,0,0,0|2,0,0]=4 88 B6R0.4 COCCC(=N)N CBR01198 [0,1,1,0,0,0|2,0,0]=4 89 B6R0.4 CSCCC(C)C S351520 [0,1,1,0,0,0|1,1,0]=4 90 B6R0.6 CCCCCSC S357952 [0,1,1,0,0,0|1,1,0]=4 91 B6R0.6 CCCCNC=O S550981 [0,1,1,0,0,0|1,0,1]=4 92 B6R0.6 CCCNCCC R580155 [0,1,1,0,0,0|1,0,0]=3 93 B6R0.6 CCCOCC#N PH011429 [0,1,1,0,0,0|0,0,2]=4 94 B6R0.6 CCCSCCO S408859 [0,1,1,0,0,0|1,0,0]=3 95 B6R0.6 CCOCC[Hg]Cl S564443 [0,1,1,0,0,0|1,0,0]=3 96 B6R0.6 CCSCCCO PH017932 [0,1,1,0,0,0|1,0,0]=3 97 B6R0.6 COCCCC=O CDS022820 [0,1,1,0,0,0|1,0,1]=4 98 B6R0.6 COCCN=C=O CBR02010 [0,1,1,0,0,0|0,0,2]=4 99 B6R0.6 COCCNC=O PH007296 [0,1,1,0,0,0|0,0,1]=3 100 B6R0.6 FCCCCCBr CBR02103 [0,1,1,0,0,0|2,0,0]=4 101 B6R0.6 NCCOCCN CDS000024 [0,1,1,0,0,0|0,0,0]=2 102 B6R0.6 NCCSCCO S449539 [0,1,1,0,0,0|0,1,0]=3 103 B6R0.6 [C-]#[N+]CCCOC PH015420 [0,1,1,0,0,0|0,0,2]=4 104 B6R1.2 CC1CCNC1 CDS003772 [0,1,0,0,1,0|0,0,0]=2 105 B6R1.2 CC1NCCS1 CDS001533 [0,1,0,0,1,0|0,1,0]=3 106 B6R1.2 CC1SCCS1 CDS001515 [0,1,0,0,1,0|1,1,0]=4 107 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,1,0,0,1,0|0,0,0]=2 108 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,1,0,0,1,0|0,0,0]=2 109 B6R1.2 O=C1NCCS1 CDS011623 [0,1,0,0,1,0|0,1,1]=4 110 B6R1.2 OC1CCCO1 CDS007077 [0,1,0,0,1,0|0,0,0]=2 111 B6R1.2 OC1CNOC1 CBR01544 [0,1,0,0,1,0|1,0,0]=3 112 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,1,0,0,1,0|0,0,0]=2 113 B6R1.2 P1(=O)OCCO1 S428957 [0,1,0,0,1,0|2,0,0]=4 114 B8R1.22 CC1=NCCCCN1 S168785 [0,1,0,0,0,1|1,0,1]=4 115 B8R1.22 CC1CCCCCO1 T168866 [0,1,0,0,0,1|1,0,0]=3 116 B8R1.22 CC1OCC=CCO1 PH000676 [0,1,0,0,0,1|1,0,1]=4 117 B8R1.22 O=C1CCSCCN1 SYX00233 [0,1,0,0,0,1|0,1,0]=3 118 B8R1.22 O=C1CNCCCN1 CDS019453 [0,1,0,0,0,1|1,0,1]=4 119 B8R1.22 O=C1CSCCSC1 CBR01192 [0,1,0,0,0,1|1,1,0]=4 120 B8R1.22 OC1CCCCCO1 S866032 [0,1,0,0,0,1|1,0,0]=3 121 B8R1.22 S=C1NCCCCN1 PH000173 [0,1,0,0,0,1|1,0,1]=4 122 B8R1.2 BrCC1CCOCC1 CDS013754 [0,2,0,0,0,0|1,0,0]=3 123 B8R1.2 C#CC1CCOCC1 CDS024231 [0,2,0,0,0,0|1,0,0]=3 124 B8R1.2 CCC1CNCCN1 CBR00969 [0,2,0,0,0,0|1,0,0]=3 125 B8R1.2 CCC1CNCCO1 CDS009046 [0,2,0,0,0,0|0,0,0]=2 126 B8R1.2 CCC1NCCCS1 T149683 [0,2,0,0,0,0|2,0,0]=4 127 B8R1.2 CNC1CCOCC1 CDS001741 [0,2,0,0,0,0|1,0,0]=3 128 B8R1.2 COC1CCCNC1 CDS007978 [0,2,0,0,0,0|1,0,0]=3 129 B8R1.2 ClCC1OCCCO1 S866008 [0,2,0,0,0,0|2,0,0]=4 130 B8R1.2 N#CC1CCCNC1 CDS008635 [0,2,0,0,0,0|1,0,0]=3 131 B8R1.2 N#C[C@@H]1CCCNC1 CDS008821 [0,2,0,0,0,0|1,0,0]=3 132 B8R1.2 NCC1CCCCO1 CDS006458 [0,2,0,0,0,0|1,0,0]=3 133 B8R1.2 NCC1CCCCO1 CDS006719 [0,2,0,0,0,0|1,0,0]=3 134 B8R1.2 NCC1CCCNC1 CDS013586 [0,2,0,0,0,0|1,0,0]=3 135 B8R1.2 NCC1CCOCC1 CDS003651 [0,2,0,0,0,0|1,0,0]=3 136 B8R1.2 NNC1CCCCC1 S859435 [0,2,0,0,0,0|2,0,0]=4 137 B8R1.2 O=CC1CCCCO1 CDS019507 [0,2,0,0,0,0|1,0,0]=3 138 B8R1.2 O=CC1CCNCC1 CDS013816 [0,2,0,0,0,0|1,0,0]=3 139 B8R1.2 O=CC1CCOCC1 CDS020197 [0,2,0,0,0,0|1,0,0]=3 140 B8R1.2 O=CC1CCSCC1 CDS020250 [0,2,0,0,0,0|1,1,0]=4 141 B8R1.2 OCC1CCCOC1 CDS015486 [0,2,0,0,0,0|1,0,0]=3 142 B8R1.2 ON=C1CCSCC1 SYX00364 [0,2,0,0,0,0|1,1,0]=4 143 B8R1.2 SCC1CCCCC1 CDS020661 [0,2,0,0,0,0|2,0,0]=4 144 B8R1.2 SCN1CCCCC1 S302953 [0,2,0,0,0,0|1,0,0]=3 145 B8R1.2 SCN1CCOCC1 S276588 [0,2,0,0,0,0|0,0,0]=2 146 B8R1.2 [C-]#[N+]C1CCOCC1 PH015905 [0,2,0,0,0,0|1,0,0]=3 147 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,2,0,0,0,0|2,0,0]=4 148 B8R1.3 CC1CCC(CC1)N T138053 [0,2,0,0,0,0|2,0,0]=4 149 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,2,0,0,0,0|1,0,0]=3 150 B8R1.3 CN1CCC(CC1)N CDS000065 [0,2,0,0,0,0|1,0,0]=3 151 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,2,0,0,0,0|2,0,0]=4 152 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,2,0,0,0,0|2,0,0]=4 153 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,2,0,0,0,0|2,0,0]=4 154 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,2,0,0,0,0|1,0,1]=4 155 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,2,0,0,0,0|2,0,0]=4 156 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,2,0,0,0,0|2,0,0]=4 157 B8R1.3 O=C1CCC(CC1)O T292184 [0,2,0,0,0,0|2,0,0]=4 158 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,2,0,0,0,0|1,0,1]=4 159 B8R1.4 CC1CC(CCN1)O CDS008819 [0,2,0,0,0,0|1,0,0]=3 160 B8R1.4 CC1CCCC(C1)N CDS007614 [0,2,0,0,0,0|2,0,0]=4 161 B8R1.4 CC1CCCC(C1)S CDS023316 [0,2,0,0,0,0|2,0,0]=4 162 B8R1.4 CC1CCOC(O1)C S346918 [0,2,0,0,0,0|2,0,0]=4 163 B8R1.4 CC1COCC(N1)C CDS019404 [0,2,0,0,0,0|0,0,0]=2 164 B8R1.4 CC1CSCC(O1)C S347396 [0,2,0,0,0,0|1,0,0]=3 165 B8R1.4 CN1CCCC(C1)N CDS007772 [0,2,0,0,0,0|1,0,0]=3 166 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [0,2,0,0,0,0|1,0,0]=3 167 B8R1.4 N1C(CCCC1C)C S379425 [0,2,0,0,0,0|1,0,0]=3 168 B8R1.4 N1C(CCCC1C)C S379727 [0,2,0,0,0,0|1,0,0]=3 169 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,2,0,0,0,0|1,0,1]=4 170 B8R1.5 CC1SCCNC1=O R305707 [0,2,0,0,0,0|0,1,1]=4 171 B8R1.5 FC1CCCCC1Br CDS002897 [0,2,0,0,0,0|2,0,0]=4 172 B8R1.5 NC1CCCNC1=O CDS020148 [0,2,0,0,0,0|1,0,1]=4 173 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,2,0,0,0,0|2,0,0]=4 174 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,2,0,0,0,0|2,0,0]=4 175 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,2,0,0,0,0|2,0,0]=4 176 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,2,0,0,0,0|1,0,1]=4 177 B8R1.5 O=C1CCOCC1F SYX00096 [0,2,0,0,0,0|1,0,0]=3 178 B8R1.5 OC1CCCCC1Br PH007482 [0,2,0,0,0,0|2,0,0]=4 179 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [0,2,0,0,0,0|1,0,0]=3 180 B8R1.72 CC1(CCCCN1)C PH019129 [0,2,0,0,0,0|1,0,0]=3 181 B8R1.72 CC1(CCNCC1)C CDS012487 [0,2,0,0,0,0|1,0,0]=3 182 B8R1.72 CC1(CCNCC1)F OMC00032 [0,2,0,0,0,0|1,0,0]=3 183 B8R1.72 CC1(CNCCN1)C CDS009230 [0,2,0,0,0,0|1,0,0]=3 184 B8R1.72 CC1(CNCCO1)C CDS019319 [0,2,0,0,0,0|0,0,0]=2 185 B8R1.72 C[N+]1(CCCCC1)C S347310 [0,2,0,0,0,0|1,0,1]=4 186 B8R1.72 C[Si]1(CCCCC1)C S584983 [0,2,0,0,0,0|2,0,0]=4 187 B8R1.72 FC1(CCCNC1)F CDS014010 [0,2,0,0,0,0|1,0,0]=3 188 B6R1.3 CNCC1CC1 CBR00064 [0,0,1,1,0,0|1,0,0]=3 189 B6R1.3 NCCC1CC1 CDS004252 [0,0,1,1,0,0|1,0,0]=3 190 B6R1.6 BrCC1COC1 CDS024465 [0,0,1,1,0,0|2,0,0]=4 191 B6R1.6 COC1CNC1 CDS006482 [0,0,1,1,0,0|0,0,0]=2 192 B6R1.6 ICC1COC1 CDS024395 [0,0,1,1,0,0|2,0,0]=4 193 B6R1.6 NCC1CCC1 CDS009558 [0,0,1,1,0,0|1,0,0]=3 194 B6R1.8 CC1OC1CO PH008155 [0,0,1,1,0,0|1,0,0]=3 195 B6R1.8 CCC1CC1N CDS012189 [0,0,1,1,0,0|1,0,0]=3 196 B8R2.25 C1=CC[C@H]2C[C@H]2C1 T187259 [0,0,0,1,0,1|2,0,0]=4 197 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [0,1,0,1,0,0|1,0,0]=3 198 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,1,0,1,0,0|2,0,0]=4 199 B8R1.49 C1=CCOCCCC1 T177512 [0,0,0,0,0,2|1,0,0]=3