0 B9R0.55 CC(=O)NCCCC(=O)O PI-26540 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.7 BrCCCCCC(=O)Cl PI-21506 [1,0,0,0,0,0|2,0,1]=4 2 B8R0.7 BrCCCCCC(=O)O PI-26630 [1,0,0,0,0,0|1,0,1]=3 3 B8R0.7 C(CCC(=O)N)CCBr PI-21503 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 CCCCCCC(=O)[O-] PI-46862 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.7 O=C(O)CCCCCN PI-41159 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.7 O=C(O)COCCCC PI-32593 [1,0,0,0,0,0|2,0,1]=4 7 B10R0.15 C(CS(=O)(=O)O)NCC(=O)N PI-26879 [0,1,0,0,0,0|3,0,0]=4 8 B10R0.55 COC(=O)CCCCC(=O)O PI-25751 [0,1,0,0,0,0|0,0,0]=1 9 B10R0.96 C(CC(=O)O)C(CC(=O)O)N PI-43828 [0,1,0,0,0,0|0,0,0]=1 10 B10R0.98 C(CC(C(=O)O)N)CC(=O)O PI-17860 [0,1,0,0,0,0|0,0,0]=1 11 B10R0.98 CN(C)CCCC(C(=O)O)N PI-45004 [0,1,0,0,0,0|3,0,0]=4 12 B10R0.98 O=C(O)C(CCCC(O)=O)=O PI-40489 [0,1,0,0,0,0|0,0,1]=2 13 B10R0.98 OC(=O)CCC[C@@H](C(=O)O)N PI-27075 [0,1,0,0,0,0|0,0,0]=1 14 B10R0.98 OC(=O)CCC[C@H](C(=O)O)N PI-14324 [0,1,0,0,0,0|0,0,0]=1 15 B10R0.98 OC(=O)CSC[C@@H](C(=O)O)N PI-12973 [0,1,0,0,0,0|1,0,0]=2 16 B10R1.113 C1CC(CC(C1)N)C(=O)O PI-30392 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.113 C1CC(NC(=O)C1)C(=O)O PI-25461 [0,0,0,1,0,0|1,0,0]=2 18 B10R1.113 CN1CCCC(C1)C(=O)O PI-24210 [0,0,0,1,0,0|3,0,0]=4 19 B10R1.113 O=C1CCCC(N1)C(=O)O PI-25511 [0,0,0,1,0,0|1,0,0]=2 20 B10R1.113 O=C1CN(C(C)=O)CCC1 PI-40981 [0,0,0,1,0,0|3,0,0]=4 21 B10R1.113 OC(=O)[C@@H]1CCNC(=N1)C PI-38939 [0,0,0,1,0,0|3,0,0]=4 22 B10R1.113 OC1CNCC(C1)C(=O)O PI-36256 [0,0,0,1,0,0|2,0,1]=4 23 B10R1.361 C1C[C@H]([C@@H]1C(=O)O)C(=O)O PI-48856 [0,0,0,1,0,0|0,0,0]=1 24 B10R1.361 O=C([C@H]1[C@@H](C(O)=O)CC1)O PI-41496 [0,0,0,1,0,0|0,0,0]=1 25 B8R0.28 C(C(=O)N)SCC(=O)N PI-29144 [0,0,0,0,1,0|3,0,0]=4 26 B8R0.28 C(CC(=O)Cl)CC(=O)Cl PI-46857 [0,0,0,0,1,0|2,0,0]=3 27 B8R0.28 CC(=O)CCCC(=O)C PI-42581 [0,0,0,0,1,0|2,0,0]=3 28 B8R0.28 CC(=O)NCCC(=O)O PI-26539 [0,0,0,0,1,0|2,0,0]=3 29 B8R0.28 CN(C)CCCC(=O)O PI-29854 [0,0,0,0,1,0|3,0,0]=4 30 B8R0.28 NC(=N)NCCC(=O)O PI-11247 [0,0,0,0,1,0|3,0,0]=4 31 B10R0.97 C(CNCCC(=O)O)C(=O)O PI-34834 [0,0,0,0,0,1|0,0,0]=1 32 B10R0.97 OC(=O)CCCCCC(=O)O PI-10808 [0,0,0,0,0,1|0,0,0]=1 33 B7R0.4 BrCCCCC(=O)Cl PI-15616 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.4 BrCCCCC(=O)O PI-11341 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.4 C#CCCCC(O)=O PI-37286 [2,0,0,0,0,0|0,0,2]=4 36 B7R0.4 C(CCBr)CC(=O)[O-] PI-41801 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.4 C(CCCl)CC(=O)Cl PI-44721 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.4 C(CNCC(=O)O)N PI-47160 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.4 CC(=O)CCCCCl PI-28023 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.4 CCCOCC(=O)O PI-32592 [2,0,0,0,0,0|1,0,1]=4 41 B7R0.4 NCCCCC(=O)O PI-30804 [2,0,0,0,0,0|1,0,0]=3 42 B7R0.4 O=C(O)CNCC=C PI-37297 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.4 OC(=O)CCCCN PI-40783 [2,0,0,0,0,0|1,0,0]=3 44 B9R0.2 BrCCCCCCC(=O)O PI-36573 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.2 NCCCCCCC(=O)O PI-11340 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.2 O=C(O)CCCCCCO PI-37225 [1,1,0,0,0,0|0,0,1]=3 47 B9R0.4 CSCCC(CC(=O)O)N PI-43861 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.46 COC(=O)CCCCCO PI-45931 [1,1,0,0,0,0|0,0,1]=3 49 B9R0.46 O=C(OC)CCCCCBr PI-40016 [1,1,0,0,0,0|1,0,1]=4 50 B9R0.47 C(CCN)CC(C(=O)O)N PI-14281 [1,1,0,0,0,0|1,0,1]=4 51 B9R0.47 CCCCCC(N)C(=O)O PI-17287 [1,1,0,0,0,0|1,0,1]=4 52 B9R0.47 NCCCC[C@@H](N)C(=O)O PI-14280 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.47 NCCCC[C@H](C(=O)O)N PI-22775 [1,1,0,0,0,0|1,0,1]=4 54 B9R0.47 O=C(O)[C@@H](N)CCCCN PI-41533 [1,1,0,0,0,0|1,0,1]=4 55 B9R0.7 C(CC(=O)N)C(C(=O)O)N PI-15754 [0,1,0,0,1,0|1,0,0]=3 56 B9R0.7 C(CC(=O)N)C(C(=O)O)N PI-15955 [0,1,0,0,1,0|1,0,0]=3 57 B9R0.7 C(CC(=O)O)C(=O)C(=O)O PI-34101 [0,1,0,0,1,0|0,0,1]=3 58 B9R0.7 C(CC(=O)O)C(C(=O)O)N PI-10055 [0,1,0,0,1,0|0,0,0]=2 59 B9R0.7 C(CC(=O)O)C(C(=O)O)N PI-15753 [0,1,0,0,1,0|0,0,0]=2 60 B9R0.7 CC(=O)SC[C@@H](C(=O)O)C PI-32348 [0,1,0,0,1,0|2,0,0]=4 61 B9R0.7 CS(=O)CCC(C(=O)O)N PI-17903 [0,1,0,0,1,0|2,0,0]=4 62 B9R0.7 NC(=O)NC[C@H](N)C(=O)O PI-27194 [0,1,0,0,1,0|2,0,0]=4 63 B9R0.7 OC(=O)CCC(=O)C(=O)[O-] PI-13145 [0,1,0,0,1,0|0,0,2]=4 64 B9R0.53 CC(CC(=O)O)CC(=O)O PI-39477 [0,1,0,0,1,0|0,0,0]=2 65 B9R0.53 NC(CC(O)=O)CC(O)=O PI-37138 [0,1,0,0,1,0|0,0,0]=2 66 B9R0.56 OC(=O)CCCS(=O)(=O)N PI-26215 [0,1,0,0,1,0|1,0,1]=4 67 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-13090 [0,1,0,0,0,1|2,0,0]=4 68 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-13123 [0,1,0,0,0,1|2,0,0]=4 69 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-13135 [0,1,0,0,0,1|2,0,0]=4 70 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-14319 [0,1,0,0,0,1|2,0,0]=4 71 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-14322 [0,1,0,0,0,1|2,0,0]=4 72 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-15746 [0,1,0,0,0,1|2,0,0]=4 73 B11R0.29 C(CC(C(=O)O)N)CN=C(N)N PI-45793 [0,1,0,0,0,1|2,0,0]=4 74 B11R0.29 C(CC(C(=O)O)N)CNC(=O)N PI-42602 [0,1,0,0,0,1|1,0,0]=3 75 B11R0.29 C(CC[N+](=O)[O-])CC(C(=O)O)N PI-42507 [0,1,0,0,0,1|1,0,1]=4 76 B11R0.29 NC(=N)NCCCC(C(=O)O)N PI-38978 [0,1,0,0,0,1|2,0,0]=4 77 B11R0.29 NC(=N)NCCC[C@H](N)C(=O)O PI-15747 [0,1,0,0,0,1|2,0,0]=4 78 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O PI-31172 [0,1,0,0,0,1|1,0,0]=3 79 B11R0.29 OC(=O)CCCCC(N)C(=O)O PI-27809 [0,1,0,0,0,1|0,0,0]=2 80 B11R0.85 S=C(SCC(=O)O)SCC(=O)O PI-10935 [0,1,0,0,0,1|1,0,1]=4 81 B11R0.106 C(CCC(=O)NN)CC(=O)NN PI-45873 [0,2,0,0,0,0|2,0,0]=4 82 B11R0.109 COC(=O)CCCC(C(=O)O)N PI-34610 [0,2,0,0,0,0|0,0,0]=2 83 B11R0.176 CCOC(=O)CCCCC(=O)O PI-25749 [0,2,0,0,0,0|0,0,0]=2 84 B11R0.176 CCOC(=O)CCCOC(=O)C PI-19370 [0,2,0,0,0,0|2,0,0]=4 85 B11R0.150 CC(C(=O)O)SSC(C)C(=O)O PI-47101 [0,2,0,0,0,0|2,0,0]=4 86 B9R1.6 C1CC(CC=C1)C(=O)O PI-41428 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.6 C1CC(CNC1)C(=O)O PI-21884 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.6 C1CC(CNC1)C(=O)O PI-25607 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.6 C1CCNC(C1)C(=O)O PI-16483 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.6 C1COC(CO1)C(=O)O PI-41690 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.6 OC(=O)C1CCCCC1 PI-34204 [1,0,0,1,0,0|1,0,1]=4 92 B9R1.6 OC(=O)C1CCCCN1 PI-16286 [1,0,0,1,0,0|1,0,1]=4 93 B9R1.6 OC(=O)C1CCCOC1 PI-39358 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.6 OC(=O)[C@@H]1CCC=CC1 PI-41429 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.6 OC(=O)[C@@H]1CCCCN1 PI-10137 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.6 OC(=O)[C@H]1CCCCN1 PI-10136 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.6 OC(=O)[C@H]1CCCNC1 PI-21885 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.13 C1CC(NC1)CC(=O)O PI-27684 [1,0,0,1,0,0|1,0,1]=4 99 B9R1.13 C1CC(NC1)CC(=O)O PI-43782 [1,0,0,1,0,0|1,0,1]=4 100 B9R1.13 C1COCC1CC(=O)O PI-45427 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.41 C1CC(C(C1)N)C(=O)O PI-36305 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.41 CC(=O)N1CCCC1=O PI-29978 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.41 CN1CCCC1C(=O)O PI-43187 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.48 C1CCC(=O)CC(=O)C1 PI-35810 [1,0,0,1,0,0|1,0,0]=3 105 B9R1.84 C1CC(C1)CCC(=O)O PI-33316 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.35 C1C(NC(=O)S1)C(=O)O PI-47157 [0,0,0,1,1,0|2,0,0]=4 107 B9R1.35 C1CC(=O)NC1C(=O)O PI-10056 [0,0,0,1,1,0|1,0,0]=3 108 B9R1.35 O=C1CCC(C1)C(=O)O PI-34867 [0,0,0,1,1,0|1,0,0]=3 109 B9R1.35 O=C1CC[C@H](N1)C(=O)O PI-33313 [0,0,0,1,1,0|1,0,0]=3 110 B9R1.35 O=C1CC[C@H](O1)C(=O)O PI-39065 [0,0,0,1,1,0|0,0,0]=2 111 B9R1.35 O=C1CNC(C1)C(=O)O PI-36300 [0,0,0,1,1,0|2,0,0]=4 112 B11R1.178 C1CC(C(C1)C(=O)O)C(=O)O PI-39041 [0,0,0,1,0,1|0,0,0]=2 113 B11R1.178 CC(=O)N1CCCC1C(=O)N PI-27229 [0,0,0,1,0,1|2,0,0]=4 114 B11R1.178 CC(=O)N1CCCC1C(=O)O PI-14252 [0,0,0,1,0,1|1,0,0]=3 115 B11R1.178 CC(=O)N1CSCC1C(=O)O PI-10788 [0,0,0,1,0,1|2,0,0]=4 116 B11R1.178 O=C(C1N(C(C)=O)CCC1)O PI-29050 [0,0,0,1,0,1|1,0,0]=3 117 B11R1.708 C1C(C(N1)C(=O)O)CC(=O)O PI-25277 [0,0,0,1,0,1|0,0,0]=2 118 B11R1.74 C1C(CC(=O)CC1=O)C(=O)O PI-49406 [0,1,0,1,0,0|1,0,1]=4 119 B7R0.6 C(CC(=O)[O-])C(=O)[O-] PI-13200 [0,0,0,0,2,0|0,0,2]=4 120 B7R0.6 C(C[N+](=O)[O-])C(=O)O PI-41737 [0,0,0,0,2,0|1,0,1]=4 121 B7R0.6 CC(=O)CCC(=O)C PI-48500 [0,0,0,0,2,0|2,0,0]=4 122 B7R0.6 CC(=O)NCC(=O)O PI-33247 [0,0,0,0,2,0|2,0,0]=4 123 B7R0.6 CC(=O)OCC(=O)O PI-26120 [0,0,0,0,2,0|2,0,0]=4 124 B7R0.6 O=C([O-])CCC([O-])=O PI-13219 [0,0,0,0,2,0|0,0,2]=4 125 B11R0.30 C(CCCC(=O)Cl)CCC(=O)Cl PI-46867 [0,0,0,0,0,2|2,0,0]=4 126 B11R0.30 C(COCC(=O)O)OCC(=O)O PI-48255 [0,0,0,0,0,2|0,0,0]=2 127 B11R0.30 O=C(O)CCCCCCC(O)=O PI-37274 [0,0,0,0,0,2|0,0,0]=2