0 B5R1.3 CNC1CC1 CDS021441 [0,1,0,0,0,0|1,0,0]=2 1 B5R1.4 CC1CC1N CDS012259 [0,1,0,0,0,0|1,0,0]=2 2 B3R0.1 C=CCN CDS000416 [0,0,1,0,0,0|1,0,2]=4 3 B3R0.1 CCCC S124796 [0,0,1,0,0,0|1,0,0]=2 4 B3R0.1 CCNC CDS013740 [0,0,1,0,0,0|1,0,0]=2 5 B3R0.1 CC[Hg]Cl S659541 [0,0,1,0,0,0|2,0,0]=3 6 B3R0.1 N#CCN R288616 [0,0,1,0,0,0|2,0,1]=4 7 B3R0.1 NCCN S573019 [0,0,1,0,0,0|2,0,0]=3 8 B3R0.1 [O-]CC[O-] R647071 [0,0,1,0,0,0|1,0,1]=3 9 B3R0.2 BC(=O)O R277436 [0,0,1,0,0,0|2,0,1]=4 10 B3R0.2 CC(=O)O R252506 [0,0,1,0,0,0|1,0,1]=3 11 B3R0.2 CC(=O)O R252999 [0,0,1,0,0,0|1,0,1]=3 12 B3R0.2 CC(C)N CDS000378 [0,0,1,0,0,0|1,0,0]=2 13 B3R0.2 CN(C)C S434639 [0,0,1,0,0,0|2,0,0]=3 14 B3R0.2 CS(=O)[O-] S946621 [0,0,1,0,0,0|2,0,1]=4 15 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,0,0,1|1,1,1]=4 16 B4R0.1 C#CC(C)N CDS010388 [0,1,1,0,0,0|1,0,1]=4 17 B4R0.1 C=C(C)CN CDS003053 [0,1,1,0,0,0|1,0,1]=4 18 B4R0.1 CC(=O)CN CDS020585 [0,1,1,0,0,0|1,0,1]=4 19 B4R0.1 CC(C)NN CDS002505 [0,1,1,0,0,0|2,0,0]=4 20 B4R0.1 CC(C)NN CDS002842 [0,1,1,0,0,0|2,0,0]=4 21 B4R0.1 CCB(O)O CDS003542 [0,1,1,0,0,0|1,0,0]=3 22 B4R0.1 CCC(=N)N CBR01339 [0,1,1,0,0,0|1,0,1]=4 23 B4R0.1 CCC(=O)[O-] CDS000543 [0,1,1,0,0,0|0,0,2]=4 24 B4R0.1 CCC(=S)N CDS000328 [0,1,1,0,0,0|0,1,1]=4 25 B4R0.1 CSC(=O)C CDS001513 [0,1,1,0,0,0|0,1,1]=4 26 B4R0.1 NCC(F)F CDS002768 [0,1,1,0,0,0|2,0,0]=4 27 B4R0.1 O=C(O)CS CDS000504 [0,1,1,0,0,0|1,0,1]=4 28 B4R0.1 O=C([O-])CO CDS000626 [0,1,1,0,0,0|1,0,1]=4 29 B4R0.2 C#CCON SYX00221 [0,1,1,0,0,0|0,0,2]=4 30 B4R0.2 C=CCCN CDS021978 [0,1,1,0,0,0|1,0,1]=4 31 B4R0.2 CCCC[NH3+] S342920 [0,1,1,0,0,0|1,0,0]=3 32 B4R0.2 CC[PbH2]CC S818542 [0,1,1,0,0,0|1,0,0]=3 33 B4R0.2 CNCC#N CDS000167 [0,1,1,0,0,0|1,0,1]=4 34 B4R0.2 CNCC#N S570885 [0,1,1,0,0,0|1,0,1]=4 35 B4R0.2 CS[PbH2]SC S549991 [0,1,1,0,0,0|1,1,0]=4 36 B4R0.2 N#CCCI PH007185 [0,1,1,0,0,0|1,0,1]=4 37 B4R0.2 N#CCCN CDS007521 [0,1,1,0,0,0|1,0,1]=4 38 B4R0.2 N#CCCS OTV000794 [0,1,1,0,0,0|0,1,1]=4 39 B4R0.2 NCCCF CDS007794 [0,1,1,0,0,0|1,0,0]=3 40 B4R0.2 OC/C=C/Br S880973 [0,1,1,0,0,0|0,0,2]=4 41 B4R0.2 OCCCF CDS002969 [0,1,1,0,0,0|0,0,0]=2 42 B4R0.2 OCNCCl R464872 [0,1,1,0,0,0|1,0,0]=3 43 B4R0.2 SCCCN OTV000791 [0,1,1,0,0,0|0,1,0]=3 44 B4R0.3 C[N+](C)(C)C S433764 [0,1,1,0,0,0|2,0,0]=4 45 B4R0.3 C[N+](C)(C)C S933384 [0,1,1,0,0,0|2,0,0]=4 46 B4R0.3 C[SH+](C)(C)O S311383 [0,1,1,0,0,0|1,0,0]=3 47 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,0,0,1|1,0,0]=3 48 B6R1.5 CN1CC(C1)N CDS007511 [0,1,0,0,0,1|2,0,0]=4 49 B6R1.5 NC1CC(C1)O CDS022886 [0,1,0,0,0,1|2,0,0]=4 50 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,0,0,1|2,0,0]=4 51 B6R1.6 BrCC1COC1 CDS024465 [0,1,0,0,0,1|0,0,0]=2 52 B6R1.6 COC1CNC1 CDS006482 [0,1,0,0,0,1|1,0,0]=3 53 B6R1.6 ICC1COC1 CDS024395 [0,1,0,0,0,1|0,0,0]=2 54 B6R1.6 N#CC1CCC1 CDS014291 [0,1,0,0,0,1|1,0,1]=4 55 B6R1.6 NCC1CCC1 CDS009558 [0,1,0,0,0,1|1,0,0]=3 56 B6R1.3 CNCC1CC1 CBR00064 [0,2,0,0,0,0|1,0,0]=3 57 B6R1.3 NCCC1CC1 CDS004252 [0,2,0,0,0,0|1,0,0]=3 58 B6R1.7 NCC1(CC1)O CDS009576 [0,2,0,0,0,0|1,0,0]=3 59 B6R1.8 CC1OC1CO PH008155 [0,2,0,0,0,0|0,0,0]=2 60 B6R1.8 CCC1CC1N CDS012189 [0,2,0,0,0,0|1,0,0]=3 61 B6R1.11 CC(C)C1CC1 R289612 [0,2,0,0,0,0|1,0,0]=3 62 B6R1.11 CC(N)C1CC1 CDS018130 [0,2,0,0,0,0|1,0,0]=3 63 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,2,0,0,0,0|1,0,0]=3 64 B6R1.11 NC(=O)C1CC1 S455989 [0,2,0,0,0,0|1,0,1]=4 65 B6R1.11 NC(=S)C1CC1 PH011536 [0,2,0,0,0,0|1,0,1]=4 66 B6R1.9 CC1CC1(C)C R289639 [0,2,0,0,0,0|1,0,0]=3 67 B6R1.9 NC1CC1(F)F CDS001959 [0,2,0,0,0,0|2,0,0]=4 68 B6R1.2 CC1=COC=C1 CDS019631 [0,0,0,0,0,2|0,0,2]=4 69 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,0,0,2|1,0,0]=3 70 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,0,0,2|0,1,0]=3 71 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,0,0,2|0,1,0]=3 72 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,0,0,2|1,0,0]=3 73 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,0,0,2|1,0,0]=3 74 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,0,0,2|1,0,0]=3 75 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,0,0,2|1,0,0]=3 76 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,0,0,2|2,0,0]=4 77 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,0,0,2|2,0,0]=4