0 B9R0.47 CCCCC[C@H](O)C(C)C D91351 [0,0,0,0,0,0|3,0,1]=4 1 B9R0.47 CCCCOC(=O)C(N)=O D91833 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.47 NCCCC[C@H](N)C(=O)O D91253 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.6 C#C[C@@H](O)CCCCC 51066 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.6 C#C[C@@H](O)CCCCC D91830 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.6 CCCCC[C@@H](C)CC T72102 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.6 CCCCC[C@H](O)CO D90979 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.7 C=CCOCCC(=O)O D88301 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.7 CC(=O)NCCCCN H12005 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.7 CCCCCCC(C)C D91311 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.7 CCCCCC[C@H](C)N A12762 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.7 CCCCCO[N+](=O)[O-] D88263 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.7 CCCC\C=C\C(C)=O D91847 [1,0,0,0,0,0|1,0,2]=4 13 B8R0.7 CCC\C=C/CC(=O)O D90865 [1,0,0,0,0,0|0,0,2]=3 14 B8R0.7 NCCCNCC(=O)O D88391 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.8 CCCCC(=O)C(C)=O D90861 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.8 NCCC[C@H](N)C(=O)O A11694 [1,0,0,0,0,0|2,0,0]=3 17 B10R0.75 CCCCCC[C@H](Br)C(=O)O D88671 [0,1,0,0,0,0|1,0,0]=2 18 B10R1.23 C[C@@H](C(=O)O)N1CCCC1 W11845 [0,0,0,1,0,0|1,0,0]=2 19 B10R1.23 C[C@@H](C(=O)O)N1CCCC1 W11846 [0,0,0,1,0,0|1,0,0]=2 20 B10R1.113 CN1CCC=C(C(=O)O)C1 C15864 [0,0,0,1,0,0|1,0,2]=4 21 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 AT23431 [0,0,0,1,0,0|1,0,0]=2 22 B10R1.363 NC1(C(=O)O)CCCCC1 52196 [0,0,0,1,0,0|1,0,0]=2 23 B7R0.1 C#CCCCCCC F10502 [2,0,0,0,0,0|1,0,1]=4 24 B7R0.1 C=CCCCCCC D91846 [2,0,0,0,0,0|1,0,0]=3 25 B7R0.1 CCCCCCC#N D90969 [2,0,0,0,0,0|1,0,1]=4 26 B7R0.1 CCCCCCCC A10542 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.1 CCCCCCCN F17097 [2,0,0,0,0,0|1,0,1]=4 28 B7R0.1 CCCCCCOC D90977 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.1 CCCCCON=O D88264 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.1 CCCCSCCO T71016 [2,0,0,0,0,0|1,0,1]=4 31 B7R0.1 CCNCCCCO D90525 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.1 CC\C=C\CCC=O D90892 [2,0,0,0,0,0|0,0,2]=4 33 B7R0.1 C\C=C\CCCCC D91810 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.3 CCCC[C@@H](C)CC D91318 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.4 C=C(C)CCCCC D91350 [2,0,0,0,0,0|0,0,1]=3 36 B7R0.4 CCC#CC[C@H](C)O D90879 [2,0,0,0,0,0|0,0,2]=4 37 B7R0.4 CCCC#CC(=O)O D90924 [2,0,0,0,0,0|0,0,2]=4 38 B7R0.4 CCCCCC(C)C D91346 [2,0,0,0,0,0|0,0,1]=3 39 B7R0.4 CCCCC[C@H](C)Cl D89310 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.4 CCCCC[C@H](C)N E70476 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.4 CCCCC[C@H](C)O D97162 [2,0,0,0,0,0|0,0,0]=2 42 B7R0.4 CCOCCC(=O)O F11739 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.4 CCOCCC(C)=O D90475 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.4 NCCCCC(=O)O T70410 [2,0,0,0,0,0|1,0,0]=3 45 B7R0.4 O=C(O)CCCCO C72352 [2,0,0,0,0,0|1,0,0]=3 46 B7R0.5 CCCC(=O)C(=O)O T71973 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.5 CCC[C@H](C)C(C)=O T72174 [2,0,0,0,0,0|1,0,0]=3 48 B7R0.5 CCC[C@H](N)C(=O)O 69024 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [2,0,0,0,0,0|1,0,0]=3 50 B7R0.5 C[C@@H](CCCl)C(=O)Cl AC1921 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.5 NCC[C@H](N)C(=O)O W10603 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [2,0,0,0,0,0|2,0,0]=4 53 B9R0.20 CCCCCC(C)(C)CC D89812 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.46 C=C[C@@H](O)CCCCCC D91710 [1,1,0,0,0,0|2,0,0]=4 55 B9R0.46 CC[C@H](C)CCCCCO C74966 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.2 CCCCCCC[13C](=O)O 41418 [1,1,0,0,0,0|0,0,0]=2 57 B9R0.2 CCCCCCC[13C](=O)[O-] 41397 [1,1,0,0,0,0|0,0,1]=3 58 B9R0.2 CCCCCCC[C@H](C)O D97855 [1,1,0,0,0,0|1,0,1]=4 59 B9R0.2 CCCCC\C=C\C(=O)O D91783 [1,1,0,0,0,0|0,0,1]=3 60 B9R0.2 CCCCC\C=C\C(C)=O D91739 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.2 CCCC\C=C\CC(=O)O D84200 [1,1,0,0,0,0|0,0,1]=3 62 B9R0.38 CCCCCCP(=O)(O)O T72503 [1,1,0,0,0,0|1,0,0]=3 63 B9R0.48 CCC[C@H](C)CCC(C)=O D91303 [1,1,0,0,0,0|1,0,0]=3 64 B9R0.48 CCC[C@H](Cl)CCC(=O)Cl AC2948 [1,1,0,0,0,0|1,0,0]=3 65 B9R0.55 CC(=O)CCOCC(C)C D91117 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.7 CC(=O)SC[C@H](C)C(=O)O D88420 [1,1,0,0,0,0|1,0,1]=4 67 B9R0.7 CS(=O)CCC(N)C(=O)O D91281 [1,1,0,0,0,0|2,0,0]=4 68 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O D91481 [1,1,0,0,0,0|1,0,1]=4 69 B9R0.13 CCCC[C@H](CC)C(=O)Cl F20326 [1,1,0,0,0,0|1,0,0]=3 70 B9R0.51 CCCCC(F)(F)C(=O)O AT13011 [1,1,0,0,0,0|1,0,0]=3 71 B11R0.42 N[C@@H](CCCCNC=O)C(=O)O T71623 [0,2,0,0,0,0|1,0,1]=4 72 B11R0.141 CCNC(=O)CC[C@H](N)C(=O)O AC9268 [0,2,0,0,0,0|1,0,1]=4 73 B9R1.1 CCC1CCC(C)CC1 T72381 [1,0,0,1,0,0|1,0,1]=4 74 B9R1.2 CCC1CCCC(C)C1 D90512 [1,0,0,1,0,0|1,0,1]=4 75 B9R1.3 CC1CCCC(C)C1=O D89826 [1,0,0,1,0,0|0,0,0]=2 76 B9R1.3 CC1CCCC(C)C1O D89887 [1,0,0,1,0,0|0,0,1]=3 77 B9R1.3 CN1CCCN(C)C1=O T70721 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.89 NCC1CCCCCC1 C10073 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.89 O=CN1CCCNCC1 77863 [1,0,0,1,0,0|2,0,0]=4 80 B9R1.118 C[C@]1(CO)CCCNC1 P10696 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.6 O=C(O)[C@@H]1CNCCN1 65133 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.6 O=C(O)[C@@H]1CNCCN1 65231 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.6 O=C(O)[C@@H]1CNCCN1 AT10767 [1,0,0,1,0,0|2,0,0]=4 84 B9R1.6 O=C(O)[C@@H]1CNCCO1 77637 [1,0,0,1,0,0|2,0,0]=4 85 B9R1.6 O=C([O-])C1CCCCC1 D91685 [1,0,0,1,0,0|0,0,1]=3 86 B9R1.13 O=C(Cl)CC1CCCC1 F11901 [1,0,0,1,0,0|1,0,0]=3 87 B9R1.41 CN1CCC[C@H]1C(=O)O 89054 [1,0,0,1,0,0|1,0,0]=3 88 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16423 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16433 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.35 O=C(O)[C@@H]1C[C@H](Br)CN1 D83167 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10066 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10788 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.110 N[C@H](C(=O)O)C1CCC1 F31113 [1,0,0,1,0,0|1,0,0]=3 94 B9R1.163 C[C@@]1(C(=O)O)CCCN1 AT21800 [1,0,0,1,0,0|1,0,0]=3 95 B9R1.163 C[N+]1([S@](=O)O)CCCC1 D92777 [1,0,0,1,0,0|2,0,0]=4 96 B11R1.143 CN1CCCCC[C@H]1C(=O)O 63138 [0,0,0,1,0,1|1,0,0]=3 97 B11R1.230 CCCCC1OC(=O)CC1C D91607 [0,0,0,1,0,1|0,0,0]=2 98 B11R1.48 CCN1C[C@@H](C(=O)O)CC1=O W18668 [0,1,0,1,0,0|1,0,1]=4 99 B11R1.266 COC1CCCC(C(=O)O)C1 C16871 [0,1,0,1,0,0|0,0,0]=2 100 B11R1.558 O=C1C(Cl)CCCCCC1Cl T70064 [0,1,0,1,0,0|2,0,0]=4 101 B11R1.180 CCCCCC1=CCCC1=O D84134 [0,1,0,1,0,0|1,0,1]=4 102 B11R1.878 COC(=O)[C@@]1(C)CCCNC1 32764 [0,1,0,1,0,0|1,0,0]=3