0 B6R0.6 C=CCSCCC S357391 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.6 CCCCCSC S357952 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.6 CCCNCCC R580155 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.6 CCCOCC#N PH011429 [0,0,0,0,0,0|3,1,0]=4 4 B6R0.6 CCCSCCO S408859 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.6 COCCCC=O CDS022820 [0,0,0,0,0,0|3,1,0]=4 6 B6R0.6 NCCSCCO S449539 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.6 [C-]#[N+]CCCOC PH015420 [0,0,0,0,0,0|2,1,1]=4 8 B5R0.2 C#CCSCC R436380 [1,0,0,0,0,0|1,0,1]=3 9 B5R0.2 C=CCNCC PH014544 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.2 C=CCSCC S620327 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|1,0,0]=2 12 B5R0.2 CCCC[Hg]Cl S829617 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.2 CCCNCC CDS000615 [1,0,0,0,0,0|2,0,0]=3 14 B5R0.2 CCCOCC CDS000380 [1,0,0,0,0,0|1,1,0]=3 15 B5R0.2 CCNNCC S814563 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.2 CCOCCN CDS000379 [1,0,0,0,0,0|2,1,0]=4 17 B5R0.2 CCSCCO PH011451 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.2 CNCCCBr PH013730 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.2 COCCSC S698245 [1,0,0,0,0,0|0,1,0]=2 20 B5R0.2 CSCCC#N T160407 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.1 CCCCSCCC S367192 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.1 CCCCSCCO S527408 [0,1,0,0,0,0|3,0,0]=4 23 B7R0.1 CCCOCCCN CDS000217 [0,1,0,0,0,0|2,1,0]=4 24 B7R0.1 CCSCCSCC S347876 [0,1,0,0,0,0|3,0,0]=4 25 B7R0.1 CNCCCCCO PH007838 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.1 COCCCCCO PH003271 [0,1,0,0,0,0|2,1,0]=4 27 B7R0.1 COCCSCCO PH010752 [0,1,0,0,0,0|2,1,0]=4 28 B7R0.3 C=CCSC(C)CC S366307 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.3 CCCCC(N)CC CDS021471 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.3 CCCSC(C)CC S570672 [0,1,0,0,0,0|2,0,0]=3 31 B7R0.4 CC(C)CSCCO PH017930 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.4 CCCCCC(C)Cl CDS000285 [0,1,0,0,0,0|3,0,0]=4 33 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,1,0,0,0,0|3,0,0]=4 34 B7R0.4 CCCSCC(C)C S547131 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.4 COCCCC(C)O S671169 [0,1,0,0,0,0|2,1,0]=4 36 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,0,0,0,0|3,0,0]=4 37 B7R0.4 CSCCOC(=O)C S375721 [0,1,0,0,0,0|3,0,0]=4 38 B7R0.7 CCCC(Cl)CCC S563323 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.7 CCCS(=O)CCC S440973 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.7 CSCC(O)CSC R227919 [0,1,0,0,0,0|1,0,0]=2 41 B7R1.1 CNC1CCCC1 CDS004583 [0,0,0,1,0,0|3,0,0]=4 42 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,0,0,1,0,0|3,0,0]=4 43 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,0,0,1,0,0|3,0,0]=4 44 B7R1.1 COC1CCNC1 CDS009205 [0,0,0,1,0,0|2,1,0]=4 45 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.3 OC1CCCSC1 S461172 [0,0,0,1,0,0|3,0,0]=4 47 B7R1.4 CC1CCCC1C R289701 [0,0,0,1,0,0|3,0,0]=4 48 B7R1.7 CCCNC1CC1 CBR00141 [0,0,0,1,0,0|3,0,0]=4 49 B7R1.24 C1CNCCOC1 CDS001609 [0,0,0,1,0,0|2,1,0]=4 50 B7R1.24 C1CNCCSC1 SYX00228 [0,0,0,1,0,0|2,0,0]=3 51 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|2,0,0]=4 52 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,0]=3 53 B4R0.2 CS[PbH2]SC S549991 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.2 N#CCCS OTV000794 [2,0,0,0,0,0|2,0,0]=4 55 B4R0.2 SCCCN OTV000791 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|1,1,0]=4 57 B6R0.1 CCCC(C)NC PH018184 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.1 CCCC(N)CC CBR01120 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.1 CCNC(C)CC CBR00870 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.1 CC[C@H](N)COC PH019017 [1,1,0,0,0,0|1,1,0]=4 62 B6R0.4 CCCSC(=O)C CDS000298 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.4 CCCSC(C)C S570702 [1,1,0,0,0,0|1,0,0]=3 64 B6R0.4 CCSCC(=O)C S614262 [1,1,0,0,0,0|1,0,0]=3 65 B6R0.4 CSCCC(=O)Cl CDS000414 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.4 CSCCC(C)C S351520 [1,1,0,0,0,0|1,0,0]=3 67 B8R0.4 CCCCCCCSC S570729 [0,2,0,0,0,0|2,0,0]=4 68 B8R0.4 CCCCCSCCO S357928 [0,2,0,0,0,0|2,0,0]=4 69 B8R0.4 CCCSSSCCC CDS017270 [0,2,0,0,0,0|2,0,0]=4 70 B8R0.4 CSCCCCCCO S931667 [0,2,0,0,0,0|2,0,0]=4 71 B8R0.4 CSCCCCCSC S375896 [0,2,0,0,0,0|1,0,0]=3 72 B8R0.6 CCCCCC(=O)SC CDS010601 [0,2,0,0,0,0|2,0,0]=4 73 B8R0.6 CCCCSC(C)CC S570613 [0,2,0,0,0,0|2,0,0]=4 74 B8R0.7 CCCCSCC(C)C S570567 [0,2,0,0,0,0|2,0,0]=4 75 B8R0.28 C=C(C)CSCC(=C)C S432687 [0,2,0,0,0,0|2,0,0]=4 76 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,2,0,0,0,0|2,0,0]=4 77 B8R0.22 COC(CSC)CSC S612383 [0,2,0,0,0,0|1,0,0]=3 78 B6R1.1 C1COCCN1 S503576 [1,0,0,1,0,0|1,1,0]=4 79 B6R1.1 C1COCCN1 S579327 [1,0,0,1,0,0|1,1,0]=4 80 B6R1.1 C1COCCN1 S683396 [1,0,0,1,0,0|1,1,0]=4 81 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,1,0,0|2,0,0]=4 82 B6R1.2 CC1NCCS1 CDS001533 [1,0,0,1,0,0|2,0,0]=4 83 B6R1.2 CC1SCCS1 CDS001515 [1,0,0,1,0,0|2,0,0]=4 84 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,1,0,0|2,0,0]=4 85 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,1,0,0|2,0,0]=4 86 B6R1.3 CNCC1CC1 CBR00064 [1,0,0,1,0,0|2,0,0]=4 87 B6R1.6 COC1CNC1 CDS006482 [1,0,0,1,0,0|1,1,0]=4 88 B8R1.2 CCC1NCCCS1 T149683 [0,1,0,1,0,0|2,0,0]=4 89 B8R1.11 CSC1=[N+](CCS1)C S981699 [0,1,0,1,0,0|1,0,1]=4 90 B8R1.22 O=C1CSCCSC1 CBR01192 [0,1,0,1,0,0|1,0,0]=3 91 B8R1.4 CC1CSCC(O1)C S347396 [0,1,0,1,0,0|2,0,0]=4