0 B9R0.55 CC(=O)NCCNC(=O)C S389382 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.55 NC(=O)NCCNC(=O)N S347906 [0,0,0,0,0,0|4,0,0]=4 3 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,0,0,0,0,0|1,0,0]=1 4 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [0,0,0,0,0,0|0,0,2]=2 5 B9R0.55 O=[N+]([O-])CCCC[N+](=O)[O-] S849405 [0,0,0,0,0,0|2,0,2]=4 6 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.7 CCCCOCC(=O)O CDS008145 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.7 N#CCCNCC(=O)O R436143 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.7 NCCCCCC(=O)N CDS015235 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.7 NCCSCCC(=O)O PH011733 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.7 O=C(O)CCNCCO S888699 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.7 O=C(O)CCOCCO CDS021155 [1,0,0,0,0,0|1,0,1]=3 18 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [0,1,0,0,0,0|2,0,1]=4 19 B10R0.55 COC(=O)CCCNC(=N)N S784184 [0,1,0,0,0,0|3,0,0]=4 20 B10R0.55 CSC(=S)NCCCC(=O)O PH009425 [0,1,0,0,0,0|1,2,0]=4 21 B10R0.96 C/C(=N\C(=O)N)/CCC(=O)O R257737 [0,1,0,0,0,0|2,0,1]=4 22 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,1,0,0,0,0|0,0,0]=1 23 B10R0.98 CC(SCCC(=O)O)C(=O)O PH010075 [0,1,0,0,0,0|1,0,0]=2 24 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,1,0,0,0,0|1,0,0]=2 25 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,0,0,1,0,0|2,0,0]=3 27 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,1,0,0|2,0,1]=4 30 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,0,0,1,0,0|2,0,1]=4 31 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|1,0,0]=2 32 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,0,0,0,1,0|2,0,0]=3 33 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,0,0,0,1,0|2,0,1]=4 34 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,0,0,0,1,0|3,0,0]=4 35 B8R0.28 CC(=O)COCC(=O)C S38912 [0,0,0,0,1,0|3,0,0]=4 36 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,0,0,1,0|2,0,1]=4 37 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,0,0,0,1,0|3,0,0]=4 38 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,0,0,0,1,0|1,0,0]=2 39 B8R0.28 NC(=O)COCC(=O)N PH008890 [0,0,0,0,1,0|3,0,0]=4 40 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,0,0,0,1,0|2,0,0]=3 41 B8R0.28 NC(=O)CSCC(=O)N S365033 [0,0,0,0,1,0|3,0,0]=4 42 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,0,0,0,1,0|2,0,0]=3 43 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,0,0,0,1,0|2,1,0]=4 44 B10R0.97 CC(=O)NCSCCC(=O)O CDS005207 [0,0,0,0,0,1|2,0,0]=3 45 B10R0.97 O=C(O)CSCSCC(=O)O S352896 [0,0,0,0,0,1|1,0,0]=2 46 B7R0.1 C=CCCCCCO S303445 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.4 C=C=CCCC(=O)O CVT00110 [2,0,0,0,0,0|0,0,2]=4 48 B7R0.4 C=CCOCC(=O)O CDS023318 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.4 CC(=O)NCCCO OTV000276 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|1,0,1]=4 54 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.4 NC(=O)COCCO S449792 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.4 NCCNCC(=O)O CDS000144 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.4 NCCOCC(=O)O T160229 [2,0,0,0,0,0|2,0,0]=4 59 B9R0.2 COCCCCCC(=O)O CBR00492 [1,1,0,0,0,0|0,0,1]=3 60 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.46 COC(=O)CCCCCBr S125334 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [1,1,0,0,0,0|1,0,1]=4 63 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [1,1,0,0,0,0|1,0,1]=4 64 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,1,0,0,1,0|2,0,0]=4 65 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [0,1,0,0,1,0|2,0,0]=4 66 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,1,0,0,1,0|2,0,0]=4 67 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [0,1,0,0,1,0|0,0,1]=3 68 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [0,1,0,0,1,0|0,0,2]=4 69 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [0,1,0,0,1,0|1,0,0]=3 70 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [0,1,0,0,1,0|0,0,1]=3 71 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,1,0,0,1,0|0,0,1]=3 72 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,1,0,0,1,0|2,0,0]=4 73 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,1,0,0,1,0|2,0,0]=4 74 B9R0.56 CS(=O)(=O)CCCC(=O)O OTV000796 [0,1,0,0,1,0|1,0,1]=4 75 B11R0.29 NC(=O)NCCCC(N)C(=O)O S679089 [0,1,0,0,0,1|1,0,0]=3 76 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O CDS023113 [0,1,0,0,0,1|1,0,0]=3 77 B11R0.29 NC(CSCCC(=O)O)C(=O)O PH008545 [0,1,0,0,0,1|0,0,0]=2 78 B11R0.29 [C@H](N)(CCCNC(=N)N)C(=O)O S358053 [0,1,0,0,0,1|2,0,0]=4 79 B11R0.85 CC(=O)OCC(C)CCC(=O)O PH015210 [0,1,0,0,0,1|1,0,0]=3 80 B11R0.85 CC(CCC(=O)O)CCC(=O)O PH008911 [0,1,0,0,0,1|0,0,0]=2 81 B11R0.85 NC(CCC(=O)O)CCC(=O)O PH007833 [0,1,0,0,0,1|0,0,0]=2 82 B11R0.199 O=S(=O)(O)CCCCS(=O)(=O)O PH003055 [0,2,0,0,0,0|2,0,0]=4 83 B11R0.106 COC(=O)C/C=C/CC(=O)OC PH000155 [0,2,0,0,0,0|0,0,2]=4 84 B11R0.106 COC(=O)NCCNC(=O)OC T330965 [0,2,0,0,0,0|2,0,0]=4 85 B11R0.106 COC(=O)OCCOC(=O)OC S348406 [0,2,0,0,0,0|2,0,0]=4 86 B11R0.109 C=C(CCCC(=O)OC)C(=O)O T284890 [0,2,0,0,0,0|0,0,1]=3 87 B11R0.176 CCOC(=O)CSCCC(=O)C PH010101 [0,2,0,0,0,0|2,0,0]=4 88 B11R0.143 COC(CCC(=O)O)CC(=O)O S964581 [0,2,0,0,0,0|0,0,0]=2 89 B11R0.232 CC(C)(CCC(=O)O)CC(=O)O T205397 [0,2,0,0,0,0|0,0,0]=2 90 B11R0.150 O=C(O)C(Br)CCC(Br)C(=O)O S631221 [0,2,0,0,0,0|0,0,0]=2 91 B9R1.2 C=CC1CCCC(=O)O1 T220795 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [1,0,0,1,0,0|0,0,1]=3 93 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,1,0,0|0,0,1]=3 96 B9R1.41 NC(=O)N1CCCC1=O R100803 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,0,0,1,0,0|1,0,1]=4 98 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [0,0,0,1,1,0|1,0,0]=3 99 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,1,0|0,0,0]=2 100 B11R1.75 CC(=O)CCC1CCC(=O)C1 T242535 [0,0,0,1,0,1|2,0,0]=4 101 B11R1.75 O=C(O)CCC1CCC(=O)N1 PH009802 [0,0,0,1,0,1|1,0,0]=3 102 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,1|1,0,0]=3 103 B11R1.157 O=C(O)CN1CCNC(=O)C1 CBR00238 [0,0,0,1,0,1|2,0,0]=4 104 B11R1.178 CC(=O)N1CCCC1C(=O)N S776475 [0,0,0,1,0,1|2,0,0]=4 105 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,0,0,1,0,1|1,0,0]=3 106 B11R1.178 CC(=O)N1CSCC1C(=O)O PH006928 [0,0,0,1,0,1|2,0,0]=4 107 B11R1.178 O=C(O)C1=C(CCC1)C(=O)O S926728 [0,0,0,1,0,1|0,0,1]=3 108 B11R1.178 O=C(O)C1=C(COC1)C(=O)O T187836 [0,0,0,1,0,1|0,0,2]=4 109 B11R1.740 O=C(O)CC1CC1CC(=O)O R154652 [0,0,0,1,0,1|0,0,0]=2 110 B11R1.710 O=C(O)CC1CCS(=O)(=O)C1 PH010368 [0,1,0,1,0,0|1,0,1]=4 111 B11R1.74 O=C1CC(=O)CC(C1)C(=O)O T172553 [0,1,0,1,0,0|1,0,1]=4 112 B11R1.645 CC1=CC(=O)OC1CC(=O)O PH001947 [0,1,0,1,0,0|0,0,2]=4 113 B11R1.80 CC(=O)CC1CC(C(=O)O1)C T161233 [0,1,0,1,0,0|1,0,0]=3 114 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,1,0,1,0,0|1,0,0]=3 115 B7R0.6 NC(=O)NCC(=O)O L100056 [0,0,0,0,2,0|2,0,0]=4 116 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,2,0|0,0,0]=2 117 B11R0.30 CC(=O)NCCCCCC(=O)O PH010928 [0,0,0,0,0,2|1,0,0]=3 118 B11R0.30 N=C(N)NCCCCCC(=O)O S787256 [0,0,0,0,0,2|2,0,0]=4 119 B11R0.30 O=C(O)C#CCCC#CC(=O)O T173630 [0,0,0,0,0,2|0,0,2]=4 120 B11R0.30 O=C(O)CC/C=C/CCC(=O)O CDS008155 [0,0,0,0,0,2|0,0,0]=2