0 B7R0.8 CCCC[N+](C)(C)C S949825 [0,0,0,0,0,0|3,1,0]=4 1 B7R0.8 CCNCC(C)(C)O S373400 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.8 CNCCC(C)(C)O CBR00149 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.8 CNCCS(=O)(=O)C CDS005459 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.8 COCCS(=O)(=O)Cl CDS008347 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.8 CS(=O)(=O)CCCN T160539 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.8 O=S(=O)([O-])CCCCl S986429 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.8 O=S(=O)([O-])CCCCl T109665 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.8 O=S(=O)([O-])CCCI S568341 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|2,1,0]=4 11 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.5 CCCS(=O)(=O)[S-] S47857 [1,0,0,0,0,0|1,1,1]=4 21 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,1,0,0,0,0|3,0,0]=4 22 B8R0.14 CCCC(C)S(=O)(=O)Cl CDS005988 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,1,0,0,0,0|0,0,0]=1 24 B8R0.21 CCCCCC(C)(C)O S431567 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.21 CCCCNP(=S)(O)O PH013343 [0,1,0,0,0,0|0,1,0]=2 27 B8R0.21 CCCCNS(=O)(=O)N PH009039 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.21 CCCCNS(=O)(=O)O R159344 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.21 CCCCOS(=O)(=O)C CDS014297 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.21 COCCCS(=O)(=O)Cl CDS020346 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.21 COCCOP(=O)([O-])[O-] S859184 [0,1,0,0,0,0|1,0,2]=4 32 B8R0.21 NCCCSS(=O)(=O)O PH007641 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.21 O=S(=O)([O-])CCCCBr S554480 [0,1,0,0,0,0|1,0,2]=4 34 B8R0.21 O=S(=O)([O-])CCCCCl S938319 [0,1,0,0,0,0|1,0,2]=4 35 B8R0.25 CCCCC(C)(O)CC S433217 [0,1,0,0,0,0|3,0,0]=4 36 B8R0.25 CCCCC(Cl)(Cl)C=O PH014412 [0,1,0,0,0,0|3,0,0]=4 37 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,1,0,0,0,0|1,0,1]=3 40 B8R1.56 O=S(=O)(Cl)CC1CC1 CDS020474 [0,0,0,1,0,0|2,0,1]=4 41 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|0,1,1]=4 42 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|2,0,0]=4 45 B5R0.4 CNP(=S)(O)O PH013342 [2,0,0,0,0,0|1,1,0]=4 46 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.2 CCC(N)CC(=O)O CDS006113 [1,1,0,0,0,0|1,0,0]=3 48 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,1,0,0,0,0|1,0,0]=3 50 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.3 C(=O)C(=C)CCCC R425885 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.3 CCSCC(O)CO R161446 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.3 CCSCC(O)CO S327050 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|2,0,0]=4 57 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,0]=3 58 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,0]=3 59 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|1,0,0]=3 60 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|1,0,0]=3 62 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|2,0,0]=4 64 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|2,0,0]=4 67 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,1,0,0,0,0|2,0,0]=4 68 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,1,0,0,0,0|2,0,0]=4 69 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,1,0,0,0,0|2,0,0]=4 70 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.5 NCCC(N)C(=O)O PH018181 [1,1,0,0,0,0|2,0,0]=4 72 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|2,0,0]=4 73 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.14 CCC(N)P(=O)(O)O R426547 [1,1,0,0,0,0|0,0,0]=2 78 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,2,0,0,0,0|1,0,1]=4 79 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,1,0,0|2,0,0]=4 80 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|2,0,0]=4 81 B7R1.2 OC1CCC(O1)O S806188 [1,0,0,1,0,0|2,0,0]=4 82 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|2,0,0]=4 83 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|2,0,0]=4 84 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|2,0,0]=4 85 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.17 CC1CCS1(=O)=O T172936 [1,0,0,1,0,0|1,0,1]=4 87 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|2,0,0]=4 90 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|2,0,0]=4 92 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,0]=3 93 B9R1.40 CC1(CCCCC1O)O S352799 [0,1,0,1,0,0|2,0,0]=4