0 B8R0.8 C=C(C)C(=O)OCCC F18287 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.8 CCCCC(=O)C(C)=O D90861 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.8 NCCC[C@H](N)C(=O)O A11694 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.3 C=CC(=O)NCCN F11988 [1,0,0,0,0,0|2,0,0]=3 4 B7R0.3 C=CC(=O)OCCCl F20423 [1,0,0,0,0,0|3,0,0]=4 5 B7R0.4 CC(=O)NCCCO W12709 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.4 CCCC#CC(=O)O D90924 [1,0,0,0,0,0|1,0,2]=4 7 B7R0.4 CCOCCC(=O)O F11739 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.4 NCCCCC(=O)O T70410 [1,0,0,0,0,0|0,0,1]=2 9 B7R0.4 O=C(O)CCCCO C72352 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.5 CCCC(=O)C(=O)O T71973 [1,0,0,0,0,0|0,0,0]=1 11 B7R0.5 CCCC(=O)N(C)C C13351 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,0,0,0,0,0|1,0,1]=3 14 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.5 NCC[C@H](N)C(=O)O W10603 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [1,0,0,0,0,0|2,0,1]=4 17 B9R0.47 CCCCOC(=O)C(N)=O D91833 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.47 NCCCC[C@H](N)C(=O)O D91253 [0,1,0,0,0,0|1,0,1]=3 19 B9R0.51 CCCCC(F)(F)C(=O)O AT13011 [0,1,0,0,0,0|2,0,1]=4 20 B9R1.6 O=C(O)[C@@H]1CNCCN1 65133 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.6 O=C(O)[C@@H]1CNCCN1 65231 [0,0,0,1,0,0|2,0,1]=4 22 B9R1.6 O=C(O)[C@@H]1CNCCN1 AT10767 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.6 O=C(O)[C@@H]1CNCCO1 77637 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.35 O=C(O)C1=C[C@@H](Br)CC1 97959 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.110 N[C@H](C(=O)O)C1CCC1 F31113 [0,0,0,1,0,0|2,0,1]=4 26 B9R1.163 C[C@@]1(C(=O)O)CCCN1 AT21800 [0,0,0,1,0,0|1,0,1]=3 27 B9R0.4 CCCOC(=O)CC(C)=O D88333 [0,0,0,0,0,1|3,0,0]=4 28 B6R0.1 CCC\C(N)=N\O F10437 [2,0,0,0,0,0|2,0,0]=4 29 B6R0.1 CCOC(=O)C=O D78103 [2,0,0,0,0,0|1,0,0]=3 30 B6R0.1 CCOC(=O)NO 74124 [2,0,0,0,0,0|2,0,0]=4 31 B6R0.1 CC\C=C(/C)C=O D91397 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.1 CNC(=O)CCN AT18765 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.1 COC(=O)CCN D87779 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.4 C=C(C)CCCC D91349 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.4 CCCC=C(C)C T72209 [2,0,0,0,0,0|2,0,0]=4 36 B6R0.4 CCCCC(=O)Br D92781 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.6 CCCC\C=C\I AT25371 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.6 C\C=C/CCCC D90859 [2,0,0,0,0,0|2,0,0]=4 39 B6R0.6 C\C=C/CCCO D90944 [2,0,0,0,0,0|2,0,0]=4 40 B6R0.6 C\C=C\CCCC D90785 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.6 C\C=C\CCCO D71247 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [2,0,0,0,0,0|1,0,1]=4 43 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.3 CC[C@H](N)C(=O)O 25311 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.3 NC[C@H](N)C(=O)O 36687 [2,0,0,0,0,0|1,0,1]=4 46 B8R0.1 C\C=C\C(=O)CCCC T72492 [1,1,0,0,0,0|2,0,0]=4 47 B8R0.7 CC(=O)NCCCCN H12005 [1,1,0,0,0,0|1,0,1]=4 48 B8R0.7 CCCC\C=C\C(C)=O D91847 [1,1,0,0,0,0|2,0,0]=4 49 B8R0.7 CCC\C=C/CC(=O)O D90865 [1,1,0,0,0,0|1,0,1]=4 50 B8R0.7 NCCCNCC(=O)O D88391 [1,1,0,0,0,0|0,0,1]=3 51 B8R0.28 CC(C)CCCC(=O)O D91448 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.12 CCCC(C)(C)C(=O)O D90044 [1,1,0,0,0,0|1,0,1]=4 53 B8R0.23 CC(C)CC(=O)C(=O)[O-] S10401 [1,1,0,0,0,0|0,0,1]=3 54 B8R0.23 CC(C)C[C@H](Cl)C(=O)O E72665 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.23 CC(C)C[C@H](Cl)C(=O)O T70718 [1,1,0,0,0,0|1,0,1]=4 56 B10R0.6 CCCCOC(=O)CC(C)=O D88325 [0,1,0,0,0,1|2,0,0]=4 57 B10R0.17 CCCCC(C(=O)O)C(=O)O D86332 [0,2,0,0,0,0|1,0,1]=4 58 B8R1.2 O=C[C@H]1CCCNC1 D87810 [1,0,0,1,0,0|1,0,1]=4 59 B8R1.7 NC(=O)[C@@H]1CCCN1 F16286 [1,0,0,1,0,0|1,0,1]=4 60 B8R1.7 O=C([O-])[C@@H]1CCCN1 D75182 [1,0,0,1,0,0|0,0,2]=4 61 B8R1.18 C=C1C[C@H](C)OC1=O D91504 [1,0,0,1,0,0|1,0,0]=3 62 B8R1.54 N[C@H](C(=O)O)C1CC1 A50290 [1,0,0,1,0,0|1,0,1]=4 63 B10R1.130 CCC[C@@H]1NC(=O)NC1=O D91945 [0,0,0,1,0,1|2,0,0]=4 64 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 P11695 [0,1,0,1,0,0|1,0,1]=4 65 B10R1.15 COC(=O)C1=CCCNC1 F14151 [0,1,0,1,0,0|1,0,1]=4 66 B10R1.477 CC[C@@]1(C(=O)O)CCCN1 AT21801 [0,1,0,1,0,0|1,0,1]=4 67 B10R1.113 CN1CCC=C(C(=O)O)C1 C15864 [0,1,0,1,0,0|1,0,1]=4 68 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 AT23431 [0,1,0,1,0,0|1,0,1]=4