0 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,0,0,0,0,0|1,0,2]=3 1 B10R0.23 COCC(CC(=O)O)C(=O)O S950092 [0,0,0,0,0,0|2,0,1]=3 2 B10R0.23 CSCC(NC(=O)C)C(=O)O S784133 [0,0,0,0,0,0|2,0,2]=4 3 B9R0.15 C=CCC(CCC)C(=O)O PH004878 [1,0,0,0,0,0|0,0,2]=3 4 B9R0.15 CC/C=C(\CCC)/C(=O)O PH002965 [1,0,0,0,0,0|0,0,2]=3 5 B9R0.15 CCCC(CCC)C(=O)Cl CDS001452 [1,0,0,0,0,0|1,0,0]=2 6 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [1,0,0,0,0,0|2,0,1]=4 7 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [1,0,0,0,0,0|1,0,2]=4 8 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [1,0,0,0,0,0|2,0,1]=4 9 B11R0.32 C(CC(C)C)(NC(=O)C)C(=O)O S451312 [0,1,0,0,0,0|1,0,2]=4 10 B11R0.32 C(CC(C)C)(NC(=O)C)C(=O)O S789054 [0,1,0,0,0,0|1,0,2]=4 11 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783080 [0,1,0,0,0,0|1,0,2]=4 12 B11R0.115 CCC(C)C(NC(=O)C)C(=O)O S783501 [0,1,0,0,0,0|1,0,2]=4 13 B11R0.160 CCCCC(CC(=O)C)C(=O)O PH007649 [0,1,0,0,0,0|0,0,2]=3 14 B11R0.160 CCCCC(CC(C)C)C(=O)O PH010197 [0,1,0,0,0,0|1,0,0]=2 15 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787078 [0,1,0,0,0,0|1,0,2]=4 16 B11R0.160 CCCCC(NC(=O)C)C(=O)O S787264 [0,1,0,0,0,0|1,0,2]=4 17 B11R0.160 CCCNC(CC(C)C)C(=O)O PH010416 [0,1,0,0,0,0|1,0,0]=2 18 B11R0.236 CCCC(NC(=O)CCl)C(=O)O S450839 [0,1,0,0,0,0|1,0,2]=4 19 B11R1.86 CN(C)CC1CCCCC1=O S703451 [0,0,0,1,0,0|3,0,0]=4 20 B11R1.86 CN(C)CC1CCCCC1=O S935484 [0,0,0,1,0,0|3,0,0]=4 21 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [0,0,0,1,0,0|1,0,2]=4 22 B8R0.5 C(=C/[C@H](O)C[C@H](C)O)\C T262730 [2,0,0,0,0,0|0,0,2]=4 23 B8R0.22 C(=O)N(CCO)CCO S617296 [2,0,0,0,0,0|2,0,0]=4 24 B8R0.22 CCCC(C=O)CCC PH014413 [2,0,0,0,0,0|0,0,0]=2 25 B8R0.15 CCN(CCO)C(=O)C PH010390 [2,0,0,0,0,0|2,0,0]=4 26 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [2,0,0,0,0,0|2,0,0]=4 27 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [2,0,0,0,0,0|2,0,0]=4 28 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [2,0,0,0,0,0|2,0,0]=4 29 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [2,0,0,0,0,0|2,0,0]=4 30 B10R0.139 CCCC(CCC)S(=O)(=O)O PH015877 [1,1,0,0,0,0|1,0,0]=3 31 B10R0.17 CCCCC(C(=O)C)C(C)C S351725 [0,1,0,0,1,0|2,0,0]=4 32 B10R0.17 CCCCC(C(=O)O)C(C)C PH010077 [0,1,0,0,1,0|1,0,0]=3 33 B12R0.55 CCCCC(CCC(=O)C)C(=O)O PH007650 [0,1,0,0,0,1|0,0,2]=4 34 B12R0.400 CCCC(NC(=O)C(C)Br)C(=O)O S342769 [0,1,0,0,0,1|1,0,1]=4 35 B12R0.400 CCCC(NC(=O)C(C)N)C(=O)O R276804 [0,1,0,0,0,1|1,0,1]=4 36 B10R1.64 CC(=O)CC1CCCC1=O L166758 [1,0,0,1,0,0|0,0,2]=4 37 B10R1.64 CN(C)CC1CCCC1=O PH018698 [1,0,0,1,0,0|2,0,0]=4 38 B10R1.64 CN(C)CC1CCCC1=O S235504 [1,0,0,1,0,0|2,0,0]=4 39 B10R1.130 CCCN1CC(CC1=O)N CBR00820 [1,0,0,1,0,0|2,0,0]=4 40 B10R1.171 C(=O)C1CCOC(C1)(C)C CDS021747 [1,0,0,1,0,0|2,0,0]=4 41 B10R1.4 CCCC1CCCCC1O S365769 [1,0,0,1,0,0|1,0,1]=4 42 B10R1.4 NCCN1CCCOC1=O CBR00826 [1,0,0,1,0,0|2,0,0]=4 43 B10R1.4 O=C1NCCNC1CCO CBR00279 [1,0,0,1,0,0|2,0,0]=4 44 B10R1.113 CC(=O)N1CCCC(C1)O CBR01458 [1,0,0,1,0,0|2,0,0]=4 45 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [1,0,0,1,0,0|2,0,0]=4 46 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [1,0,0,1,0,0|1,0,0]=3 47 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [1,0,0,1,0,0|1,0,0]=3 48 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [1,0,0,1,0,0|2,0,0]=4 49 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [1,0,0,1,0,0|2,0,0]=4 50 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [1,0,0,1,0,0|2,0,0]=4 51 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [1,0,0,1,0,0|1,0,0]=3 52 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [1,0,0,1,0,0|1,0,0]=3 53 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [1,0,0,1,0,0|0,0,2]=4 54 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [1,0,0,1,0,0|1,0,1]=4 55 B10R1.381 COCC1(CCC1)C(=O)O CBR00313 [1,0,0,1,0,0|1,0,0]=3 56 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,0,0,1,1,0|2,0,0]=4 57 B10R1.61 CC(O)C1CCCCC1O S362417 [0,0,0,1,1,0|1,0,1]=4 58 B10R1.61 CC1=C(CCCO1)C(=O)O PH006887 [0,0,0,1,1,0|0,0,2]=4 59 B10R1.61 CC1=CCCCC1C(C)O T180114 [0,0,0,1,1,0|2,0,0]=4 60 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,0,0,1,1,0|1,0,1]=4 61 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,0,0,1,1,0|2,0,0]=4 62 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,0,0,1,1,0|2,0,0]=4 63 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,0,0,1,1,0|1,0,0]=3 64 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [0,0,0,1,1,0|0,0,2]=4 65 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,0,0,1,1,0|0,0,0]=2 66 B12R1.392 CC(C)CN1CCC[C@@H]1C(=O)O PH015820 [0,0,0,1,0,1|2,0,0]=4 67 B12R1.258 CC(C)N1CCCC(C1)C(=O)O CBR00798 [0,0,0,1,0,1|1,0,0]=3 68 B12R1.258 O=C(O)[C@H]1CCC[C@H](C1)C(=O)O T153974 [0,0,0,1,0,1|1,0,1]=4 69 B12R1.75 C/C=C/1\CCCCC1CC(C)O T247464 [0,1,0,1,0,0|2,0,0]=4 70 B12R1.1707 COC(=O)C1CCC[N+](C1)(C)C S353043 [0,1,0,1,0,0|2,0,0]=4 71 B12R1.261 O=C(O)[C@H]1CCCC[C@H]1C(=O)O S443824 [0,1,0,1,0,0|1,0,1]=4 72 B12R2.1145 O=C(O)[C@@H]1CC2CC1[C@@H](C2)O T309389 [0,0,0,2,0,0|0,0,0]=2 73 B8R0.18 CCC(C(=O)C)C(C)C S373559 [1,0,0,0,1,0|2,0,0]=4 74 B10R0.84 CCC(CCC(C)C)C(=O)N PH008853 [1,0,0,0,0,1|2,0,0]=4 75 B10R0.84 CCC(NCC(=O)O)C(=O)O PH007338 [1,0,0,0,0,1|1,0,1]=4