0 B8R0.6 C#C[C@@H](O)CCCCC 51066 [0,0,0,0,0,0|0,0,4]=4 1 B8R0.6 C#C[C@@H](O)CCCCC D91830 [0,0,0,0,0,0|0,0,4]=4 2 B8R0.6 CCCCC[C@@H](C)CC T72102 [0,0,0,0,0,0|1,0,3]=4 3 B8R0.6 CCCCC[C@H](O)CO D90979 [0,0,0,0,0,0|1,0,3]=4 4 B8R0.6 CCCCOC(=O)CCl D89195 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.6 CCCCOC(=O)CF D90645 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.6 CCCSCC(=O)OC 35926 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.6 COCCOC(=O)CCl D89396 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.1 C#CCCCCCC F10502 [1,0,0,0,0,0|0,0,3]=4 9 B7R0.1 C=CCCCCCC D91846 [1,0,0,0,0,0|0,0,1]=2 10 B7R0.1 C=CCSSCCC D88487 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.1 CC#CCCCCC D91805 [1,0,0,0,0,0|0,0,3]=4 12 B7R0.1 CCCCCCC#N D90969 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.1 CCCCCCCC A10542 [1,0,0,0,0,0|0,0,3]=4 14 B7R0.1 CCCCCCCN F17097 [1,0,0,0,0,0|1,0,2]=4 15 B7R0.1 CCCCCCOC D90977 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.1 CCCCCON=O D88264 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.1 CCCC\C=C\CO D90932 [1,0,0,0,0,0|1,0,2]=4 18 B7R0.1 CC\C=C/CCCC T71802 [1,0,0,0,0,0|0,0,3]=4 19 B7R0.1 CC\C=C\CCCC D91811 [1,0,0,0,0,0|0,0,3]=4 20 B7R0.1 C\C=C\CCCCC D91810 [1,0,0,0,0,0|0,0,1]=2 21 B7R0.3 C=C(CC)CCCC D90439 [1,0,0,0,0,0|1,0,2]=4 22 B7R0.3 C=CC(=O)NCCN F11988 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.3 C=CC(=O)OCCCl F20423 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.3 CCCNC(=O)CCl D95642 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.3 CCCOC(=O)CN 77506 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.4 C=C(C)CCCCC D91350 [1,0,0,0,0,0|1,0,0]=2 27 B7R0.4 CC(=O)NCCCO W12709 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.4 CCCC#CC(=O)O D90924 [1,0,0,0,0,0|1,0,2]=4 29 B7R0.4 CCCCCC(C)C D91346 [1,0,0,0,0,0|1,0,2]=4 30 B7R0.4 CCCCC[C@H](C)Cl D89310 [1,0,0,0,0,0|1,0,2]=4 31 B7R0.4 CCCCC[C@H](C)N E70476 [1,0,0,0,0,0|1,0,2]=4 32 B7R0.4 CCCCC[C@H](C)O D97162 [1,0,0,0,0,0|0,0,3]=4 33 B7R0.4 CCOCCC(=O)O F11739 [1,0,0,0,0,0|2,0,0]=3 34 B7R0.4 CCOCCC(C)=O D90475 [1,0,0,0,0,0|1,0,1]=3 35 B7R0.4 COCCOC(=O)Cl D89328 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.4 NCCCCC(=O)O T70410 [1,0,0,0,0,0|2,0,0]=3 37 B7R0.4 O=C(O)CCCCO C72352 [1,0,0,0,0,0|2,0,0]=3 38 B9R0.1 C=CC(=O)OCCC(C)C D88346 [0,1,0,0,0,0|1,0,0]=2 39 B9R0.5 CCCCCC(=O)CCC D91706 [0,1,0,0,0,0|0,0,2]=3 40 B9R0.8 COC(=O)[C@@H](N)CCSC F10668 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.24 C=CC(=O)OC[C@H](Br)CBr D88348 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.46 C=CC(=O)OCCCCCl AC5628 [0,1,0,0,0,0|1,0,0]=2 43 B9R0.46 C=C[C@@H](O)CCCCCC D91710 [0,1,0,0,0,0|0,0,2]=3 44 B9R0.46 CCCCCCC(=O)CC D91660 [0,1,0,0,0,0|0,0,2]=3 45 B9R0.46 COC(=O)COCCCBr AC2376 [0,1,0,0,0,0|2,0,1]=4 46 B9R0.47 CCCCOC(=O)C(N)=O D91833 [0,1,0,0,0,0|2,0,0]=3 47 B9R0.47 CCCCOC(=O)[C@H](C)Br D88736 [0,1,0,0,0,0|1,0,2]=4 48 B9R1.1 CNC1CCC(=O)CC1 25123 [0,0,0,1,0,0|1,0,2]=4 49 B9R1.3 CC1CCCC(C)C1=O D89826 [0,0,0,1,0,0|2,0,1]=4 50 B9R1.3 C[C@H]1CNCC(=O)N1C C91374 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.7 CCCN1C=CN(C)C1 D97718 [0,0,0,1,0,0|3,0,0]=4 52 B9R1.11 CNC(=O)C1CCCC1 D76478 [0,0,0,1,0,0|1,0,1]=3 53 B9R1.49 CN1CCCC(=O)CC1 25775 [0,0,0,1,0,0|1,0,2]=4 54 B6R0.6 C#CCCCCC 75208 [2,0,0,0,0,0|0,0,2]=4 55 B6R0.6 C=CCCCC#N D90957 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.6 C=CCCCCC D90784 [2,0,0,0,0,0|0,0,0]=2 57 B6R0.6 C=CCC\C=C\C T71838 [2,0,0,0,0,0|0,0,2]=4 58 B6R0.6 C=CCSCCC F13976 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.6 CCCCCC#N D90798 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.6 CCCCCCN D91063 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.6 CCCCCC[Mg+] D78455 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.6 CCCCCNN AC4196 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.6 CCCCCSC D88262 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.6 CCCC\C=C\I AT25371 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.6 C\C=C/CCCC D90859 [2,0,0,0,0,0|0,0,1]=3 66 B6R0.6 C\C=C/CCCO D90944 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.6 C\C=C\CCCC D90785 [2,0,0,0,0,0|0,0,1]=3 68 B6R0.6 C\C=C\CCCO D71247 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.1 CCOC(=O)C=O D78103 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.4 C=C(C)CCCC D91349 [2,0,0,0,0,0|1,0,0]=3 71 B6R0.4 CCCCC(=O)Br D92781 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.4 CSCCC(=O)Cl D91387 [2,0,0,0,0,0|2,0,0]=4 73 B8R0.1 CCC[C@H](C)COC=O D90641 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.1 C\C=C\C(=O)CCCC T72492 [1,1,0,0,0,0|0,0,2]=4 75 B8R0.4 C=CCCCCCC=C D91681 [1,1,0,0,0,0|0,0,2]=4 76 B8R0.4 C=CCCCCCCC D91747 [1,1,0,0,0,0|0,0,1]=3 77 B8R0.4 C=CCCCCCCO F14752 [1,1,0,0,0,0|0,0,1]=3 78 B8R0.4 CCCCCC\C=C\I AT25372 [1,1,0,0,0,0|0,0,1]=3 79 B8R0.4 CC\C=C/CCCCO D91845 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.4 C\C=C\CCCCCC D91716 [1,1,0,0,0,0|0,0,1]=3 81 B8R0.7 CCCC\C=C\C(C)=O D91847 [1,1,0,0,0,0|0,0,2]=4 82 B8R0.3 CCC[C@H](N)C(=O)OC C12608 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.8 C=C(C)C(=O)OCCC F18287 [1,1,0,0,0,0|1,0,0]=3 84 B8R0.8 CCCCC(=O)C(C)=O D90861 [1,1,0,0,0,0|0,0,1]=3 85 B8R0.5 C=C(C)C[C@@H](C)CCC D89821 [1,1,0,0,0,0|1,0,0]=3 86 B8R0.28 CC(=O)CCOC(C)C D91116 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.28 CC(C)CCCC(=O)O D91448 [1,1,0,0,0,0|1,0,0]=3 88 B10R0.1 CCCCCCC(=O)CCC D89875 [0,2,0,0,0,0|0,0,2]=4 89 B10R0.6 CCCCOC(=O)CC(C)=O D88325 [0,2,0,0,0,0|1,0,1]=4 90 B10R0.26 C=C(C)C(=O)O[C@@H](C)OCC E72712 [0,2,0,0,0,0|2,0,0]=4 91 B10R0.74 C=CC(=O)OCCCCCC H12008 [0,2,0,0,0,0|0,0,0]=2 92 B10R0.74 C=C[C@@H](O)CCCCCCC D90165 [0,2,0,0,0,0|0,0,2]=4 93 B10R0.74 CCCCCCCC(=O)CC D89798 [0,2,0,0,0,0|0,0,2]=4 94 B10R0.74 CCCCC\C=C\C(=O)OC D91565 [0,2,0,0,0,0|1,0,1]=4 95 B8R1.8 CCCC1=CC=CO1 D92136 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.22 O=C1CCCCCC1 D89253 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.38 CNC(=O)C1CCC1 D76479 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [1,0,0,1,0,0|0,0,1]=3 99 B8R1.7 NC(=O)[C@@H]1CCCN1 F16286 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.7 O=C(Cl)N1CCCC1 H10853 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.7 O=C([O-])[C@@H]1CCCN1 D75182 [1,0,0,1,0,0|2,0,0]=4 102 B10R1.13 CC1=CC[C@@H](C(C)C)C=C1 D91275 [0,1,0,1,0,0|1,0,1]=4 103 B10R1.21 CCCCCC1=CSC=C1 S12032 [0,1,0,1,0,0|0,1,0]=3 104 B10R1.130 CCC[C@@H]1NC(=O)NC1=O D91945 [0,1,0,1,0,0|2,0,0]=4 105 B10R1.15 COC(=O)N1CCCCC1 64308 [0,1,0,1,0,0|1,0,1]=4 106 B10R1.15 COC(=O)[C@@H]1CCCCN1 25044 [0,1,0,1,0,0|1,0,1]=4 107 B10R1.27 COC(=O)C[C@H]1CCNC1 AT16117 [0,1,0,1,0,0|1,0,1]=4 108 B10R1.149 COC(=O)C1CCCC1O S10371 [0,1,0,1,0,0|1,0,1]=4