0 B9R0.47 C#CCSC[C@H](N)C(=O)O 17699 [0,0,0,0,0,0|0,0,2]=2 1 B9R0.47 NCCCCC(N)C(=O)O 12390 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.47 NCCCCC(N)C(=O)O 12448 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.47 NCCCC[C@@H](N)C(=O)O 13028 [0,0,0,0,0,0|2,0,1]=3 4 B9R0.47 NCCCC[C@@H](N)C(=O)O 17982 [0,0,0,0,0,0|2,0,1]=3 5 B9R0.47 NCCCC[C@@H](N)C(=O)O 6286 [0,0,0,0,0,0|2,0,1]=3 6 B9R0.47 NCCCC[C@@H](N)C(N)=O 35109 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.47 NCCCC[C@H](N)C(=O)O 23203 [0,0,0,0,0,0|2,0,1]=3 8 B9R0.47 NCCCC[C@H](N)C(=O)O 36140 [0,0,0,0,0,0|2,0,1]=3 9 B9R0.47 NCCCC[C@H](N)C(=O)O 36361 [0,0,0,0,0,0|2,0,1]=3 10 B9R0.47 NCCCC[C@H](N)C(=O)O 7967 [0,0,0,0,0,0|2,0,1]=3 11 B9R0.47 N[C@@H](CCCCO)C(=O)O 29947 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.7 NCCCCCC(=O)O 35821 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.7 O=C(O)CCCCCBr 3777 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [1,0,0,0,0,0|0,0,2]=3 15 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [1,0,0,0,0,0|0,0,2]=3 16 B8R0.8 CSCCC(N)C(=O)O 20205 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [1,0,0,0,0,0|1,0,1]=3 20 B8R0.8 NCCCC(N)C(=O)O 36401 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [1,0,0,0,0,0|1,0,1]=3 22 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [1,0,0,0,0,0|1,0,1]=3 23 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [1,0,0,0,0,0|1,0,1]=3 24 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O 13041 [0,1,0,0,0,0|0,0,1]=2 25 B10R0.42 C=CCCC[C@@](C)(N)C(=O)O 30246 [0,1,0,0,0,0|1,0,0]=2 26 B10R0.75 CNCCCCC(N)C(=O)O 27554 [0,1,0,0,0,0|1,0,2]=4 27 B10R0.83 COC(=O)[C@@H](N)CCCCN 18979 [0,1,0,0,0,0|2,0,1]=4 28 B10R0.98 CC(C)CCC[C@H](N)C(=O)O 29990 [0,1,0,0,0,0|1,0,2]=4 29 B10R0.98 N=C(N)NCC[C@H](N)C(=O)O 16006 [0,1,0,0,0,0|3,0,0]=4 30 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O 19033 [0,1,0,0,0,0|1,0,0]=2 31 B10R1.23 NC(C(=O)O)C1=CC=CO1 35017 [0,0,0,1,0,0|0,1,2]=4 32 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 29908 [0,0,0,1,0,0|0,0,2]=3 33 B10R1.23 N[C@@H](C(=O)O)c1ccsc1 29914 [0,0,0,1,0,0|2,0,1]=4 34 B10R1.23 N[C@H](C(=O)O)C1=CC=CS1 29907 [0,0,0,1,0,0|0,0,2]=3 35 B10R1.23 N[C@H](C(=O)O)c1ccsc1 29913 [0,0,0,1,0,0|2,0,1]=4 36 B10R1.23 O=C(O)C(O)C1=CC=CS1 23764 [0,0,0,1,0,0|1,0,2]=4 37 B10R1.113 O=C1CCCC(C(=O)O)N1 23449 [0,0,0,1,0,0|2,0,0]=3 38 B10R1.113 O=C1CCC[C@@H](C(=O)O)N1 23450 [0,0,0,1,0,0|2,0,0]=3 39 B10R1.363 NC1(C(=O)O)CCCCC1 13882 [0,0,0,1,0,0|1,0,2]=4 40 B10R1.363 NC1(C(=O)O)CCCNC1 24365 [0,0,0,1,0,0|1,0,2]=4 41 B10R1.363 NC1(C(=O)O)CCCNC1 24366 [0,0,0,1,0,0|1,0,2]=4 42 B10R1.363 NC1(C(=O)O)CCCOC1 24400 [0,0,0,1,0,0|0,1,2]=4 43 B10R1.363 N[C@]1(C(=O)O)CCCOC1 24401 [0,0,0,1,0,0|0,1,2]=4 44 B10R0.6 NCCCC[C@H](N)CC(=O)O 30079 [0,0,0,0,0,1|2,0,1]=4 45 B7R0.1 C=CCCCCC=C 36540 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.1 O=CCCCCC=O 21301 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.4 C#CCCCC(=O)O 35033 [2,0,0,0,0,0|0,0,2]=4 48 B7R0.4 C=CCNCC(=O)O 22903 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.4 NCCCCC(=O)O 18964 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.4 NCCCCC(=O)O 31880 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.4 O=C(O)CCCCBr 3843 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [2,0,0,0,0,0|0,0,2]=4 53 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [2,0,0,0,0,0|0,0,2]=4 54 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [2,0,0,0,0,0|0,0,2]=4 55 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [2,0,0,0,0,0|0,0,2]=4 56 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [2,0,0,0,0,0|0,0,0]=2 57 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [2,0,0,0,0,0|0,0,0]=2 58 B7R0.5 CCCC(C)C(=O)O 2465 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.5 CCC[C@H](C)C(=O)O 5642 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.5 CCC[C@H](N)C(=O)O 5727 [2,0,0,0,0,0|0,0,1]=3 61 B7R0.5 NC(CCO)C(=O)O 13833 [2,0,0,0,0,0|1,0,0]=3 62 B7R0.5 NC(CCS)C(=O)O 19432 [2,0,0,0,0,0|1,0,0]=3 63 B7R0.5 NCCC(N)C(=O)O 13824 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.5 NCCC(N)C(=O)O 14752 [2,0,0,0,0,0|1,0,0]=3 65 B7R0.5 NCCC(O)C(=O)O 23215 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [2,0,0,0,0,0|1,0,0]=3 67 B7R0.5 NCC[C@H](N)C(=O)O 35110 [2,0,0,0,0,0|1,0,0]=3 68 B7R0.5 NCC[C@H](O)C(=O)O 5719 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [2,0,0,0,0,0|1,0,0]=3 70 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [2,0,0,0,0,0|1,0,0]=3 71 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [2,0,0,0,0,0|1,0,0]=3 72 B7R0.5 N[C@H](CCO)C(=O)O 13826 [2,0,0,0,0,0|1,0,0]=3 73 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [2,0,0,0,0,0|2,0,0]=4 74 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [1,1,0,0,0,0|1,0,1]=4 75 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [1,1,0,0,0,0|0,0,2]=4 76 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [1,1,0,0,0,0|0,0,2]=4 77 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [1,1,0,0,0,0|2,0,0]=4 78 B9R0.7 N=C(N)NC[C@H](N)C(=O)O 13814 [1,1,0,0,0,0|2,0,0]=4 79 B9R0.7 NC(=O)CCC(N)C(=O)O 19883 [1,1,0,0,0,0|1,0,0]=3 80 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 7268 [1,1,0,0,0,0|1,0,0]=3 81 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 26222 [1,1,0,0,0,0|1,0,0]=3 82 B9R0.7 NC(CCC(=O)O)C(=O)O 12377 [1,1,0,0,0,0|1,0,0]=3 83 B9R0.7 NC(CCC(=O)O)C(=O)O 12378 [1,1,0,0,0,0|1,0,0]=3 84 B9R0.7 NC(CCC(=O)O)C(=O)O 12379 [1,1,0,0,0,0|1,0,0]=3 85 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 8516 [1,1,0,0,0,0|1,0,0]=3 86 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)[O-] 15162 [1,1,0,0,0,0|1,0,1]=4 87 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 10977 [1,1,0,0,0,0|1,0,0]=3 88 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O 25091 [0,2,0,0,0,0|0,0,1]=3 89 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O 25092 [0,2,0,0,0,0|0,0,1]=3 90 B11R0.29 CC(=O)NCSC[C@H](N)C(N)=O 25095 [0,2,0,0,0,0|1,0,1]=4 91 B11R0.29 N=C(N)NCCCC(N)C(=O)O 12342 [0,2,0,0,0,0|2,0,0]=4 92 B11R0.29 N=C(N)NCCCC(N)C(=O)O 12368 [0,2,0,0,0,0|2,0,0]=4 93 B11R0.29 N=C(N)NCCCC(N)C(=O)O 7933 [0,2,0,0,0,0|2,0,0]=4 94 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O 13031 [0,2,0,0,0,0|2,0,0]=4 95 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O 7932 [0,2,0,0,0,0|2,0,0]=4 96 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O 14265 [0,2,0,0,0,0|2,0,0]=4 97 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O 7936 [0,2,0,0,0,0|2,0,0]=4 98 B11R0.29 NC(=O)NCCC[C@@H](N)C(=O)O 17499 [0,2,0,0,0,0|2,0,0]=4 99 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O 25048 [0,2,0,0,0,0|2,0,0]=4 100 B9R1.6 O=C(O)C1CSCCN1 11027 [1,0,0,1,0,0|1,0,1]=4 101 B9R1.13 O=C(O)CC1=CC=CS1 5168 [1,0,0,1,0,0|0,0,2]=4 102 B9R1.13 O=C(O)CC1C=CCC1 31950 [1,0,0,1,0,0|1,0,0]=3 103 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [1,0,0,1,0,0|1,0,0]=3 105 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [1,0,0,1,0,0|1,0,0]=3 107 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [1,0,0,1,0,0|1,0,0]=3 109 B9R1.69 NC1CCC(=O)NC1=O 19170 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.69 NC1CCC(=O)NC1=O 35912 [1,0,0,1,0,0|2,0,0]=4 111 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [1,0,0,1,0,0|0,0,2]=4 112 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [1,0,0,1,0,0|0,0,2]=4 113 B9R1.163 NC1(C(=O)O)CCCC1 13875 [1,0,0,1,0,0|0,0,2]=4 114 B9R1.163 NC1(C(=O)O)CCOC1 15117 [1,0,0,1,0,0|0,1,1]=4 115 B9R1.163 N[C@@]1(C(=O)O)CCOC1 24358 [1,0,0,1,0,0|0,1,1]=4 116 B9R1.163 N[C@]1(C(=O)O)CCOC1 24359 [1,0,0,1,0,0|0,1,1]=4 117 B11R1.35 NC(CC1=CC=CS1)C(=O)O 34969 [0,1,0,1,0,0|0,0,1]=3 118 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O 18715 [0,1,0,1,0,0|0,0,1]=3 119 B11R1.35 N[C@@H](CC1=CNC=N1)C(=O)O 18929 [0,1,0,1,0,0|2,0,0]=4 120 B11R1.35 N[C@@H](CC1=CNC=N1)C(=O)O 35496 [0,1,0,1,0,0|2,0,0]=4 121 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O 29873 [0,1,0,1,0,0|1,0,1]=4 122 B11R1.35 N[C@@H](Cc1cscn1)C(=O)O 29901 [0,1,0,1,0,0|2,0,0]=4 123 B11R1.35 N[C@H](CC1=CC=CS1)C(=O)O 18712 [0,1,0,1,0,0|0,0,1]=3 124 B11R1.35 N[C@H](CC1=CNC=N1)C(=O)O 12316 [0,1,0,1,0,0|2,0,0]=4 125 B11R1.35 N[C@H](CC1=CSC=C1)C(=O)O 29874 [0,1,0,1,0,0|1,0,1]=4 126 B11R1.35 N[C@H](Cc1cscn1)C(=O)O 29902 [0,1,0,1,0,0|2,0,0]=4 127 B11R1.23 COC(=O)[C@@H]1CNCC(=O)N1 31810 [0,1,0,1,0,0|2,0,0]=4 128 B11R1.23 COC(=O)[C@H]1CNCC(=O)N1 31809 [0,1,0,1,0,0|2,0,0]=4 129 B11R1.23 COC(=O)[C@H]1CNCC(=O)N1 31811 [0,1,0,1,0,0|2,0,0]=4 130 B11R2.845 O=C(O)C1CC2C=CC1C2 19387 [0,0,0,2,0,0|2,0,0]=4