0 B9R0.7 CC(C)=NOC(C)C(=O)O SBB069128 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.7 C[S+](C)CCC(N)C(=O)O SBB067713 [0,0,0,0,0,0|0,0,0]=0 2 B9R0.7 NC(CCC(=O)O)C(=O)O SBB067835 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB006707 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.7 N[C@H](CCC(=O)O)C(=O)O SBB008782 [0,0,0,0,0,0|3,0,0]=3 5 B9R0.7 OC(=O)C(CCS(C)=O)N SBB012363 [0,0,0,0,0,0|1,0,1]=2 6 B9R0.7 OC(=O)C(CC[S+](C)C)N SBB017051 [0,0,0,0,0,0|0,0,0]=0 7 B9R0.7 OC(=O)[C@@H](CC[S+](C)C)N SBB017003 [0,0,0,0,0,0|0,0,0]=0 8 B9R0.7 [C@@H](N)(CCC(N)=O)C(=O)O SBB058732 [0,0,0,0,0,0|3,0,0]=3 9 B8R0.8 CCCCC(Br)C(=O)O SBB069524 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.8 CCCCC(C)C(=O)O SBB072714 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.8 CCCCC(N)C(C)=O SBB014561 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.8 CCCC[C@H](N)C(=O)O SBB065920 [1,0,0,0,0,0|1,0,0]=2 13 B8R0.8 NCCCC(N)C(=O)O SBB047988 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.8 OC(=O)[C@@H](CCSC)N SBB006710 [1,0,0,0,0,0|0,0,1]=2 16 B8R0.8 [NH3+]CCCC(N)C(=O)O SBB061681 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.28 CC(=O)NCCC(=O)O SBB065847 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.28 CC(=O)OCCC(C)C SBB040873 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.28 CC(C)CCCC(=O)O SBB072713 [1,0,0,0,0,0|1,0,0]=2 20 B8R0.28 O=C(O)CCCC(=O)O SBB060277 [1,0,0,0,0,0|3,0,0]=4 21 B8R0.28 OC(=O)CCCN(C)C SBB005767 [1,0,0,0,0,0|1,0,0]=2 22 B8R0.28 [NH+](C)(C)CCCC(=O)O SBB058463 [1,0,0,0,0,0|1,0,0]=2 23 B10R0.82 COC(=O)CC[C@H](N)C(=O)O SBB006716 [0,1,0,0,0,0|2,0,0]=3 24 B10R0.82 NCC(O)CCC(N)C(=O)O SBB003558 [0,1,0,0,0,0|2,0,0]=3 25 B10R0.82 NCC(O)CCC(N)C(=O)O SBB071710 [0,1,0,0,0,0|2,0,0]=3 26 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O SBB066003 [0,1,0,0,0,0|2,0,0]=3 27 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O SBB008384 [0,1,0,0,0,0|2,0,0]=3 28 B10R0.92 CS(=N)(=O)CCC(N)C(=O)O SBB049569 [0,1,0,0,0,0|1,0,1]=3 29 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O SBB065742 [0,1,0,0,0,0|1,0,1]=3 30 B10R0.93 NC(CC(F)C(=O)O)C(=O)O SBB087877 [0,1,0,0,0,0|3,0,0]=4 31 B10R1.13 CC1CCC(C(=O)O)CC1 SBB065950 [0,0,0,1,0,0|2,0,0]=3 32 B10R1.13 CN1CCC(C(=O)O)CC1 SBB025225 [0,0,0,1,0,0|2,0,0]=3 33 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 SBB028269 [0,0,0,1,0,0|3,0,0]=4 34 B10R1.13 O=C(O)C1CCC(O)CC1 SBB007787 [0,0,0,1,0,0|3,0,0]=4 35 B10R1.13 O=C1CCC(C(=O)O)CC1 SBB053428 [0,0,0,1,0,0|3,0,0]=4 36 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,1,0|3,0,0]=4 37 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,0,0,0,1,0|2,0,0]=3 38 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,0,0,0,1,0|2,0,0]=3 39 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,0,0,1,0|1,0,0]=2 40 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,0,0,0,1,0|2,0,0]=3 41 B8R0.23 NC(=O)CC(N)C(=O)O SBB058664 [0,0,0,0,1,0|3,0,0]=4 42 B8R0.23 NC(=O)C[C@@H](N)C(=O)O SBB058629 [0,0,0,0,1,0|3,0,0]=4 43 B8R0.23 NC(CC(=O)O)C(=O)O SBB015070 [0,0,0,0,1,0|3,0,0]=4 44 B10R0.98 NC(CCCC(=O)O)C(=O)O SBB000133 [0,0,0,0,0,1|3,0,0]=4 45 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O SBB015059 [0,0,0,0,0,1|3,0,0]=4 46 B7R0.3 OC[C@H](CCSC)N SBB006701 [2,0,0,0,0,0|0,0,2]=4 47 B7R0.4 C#CCCCC(=O)O SBB009090 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.4 CCCCCC(=O)Cl SBB060011 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.4 CCCCCC(=O)O SBB053586 [2,0,0,0,0,0|1,0,0]=3 50 B7R0.4 CCCCCC(C)=O SBB061125 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.4 CCCCCC(N)=O SBB061056 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.4 CCOCCC(=O)O SBB053607 [2,0,0,0,0,0|2,0,0]=4 53 B7R0.4 NCCCCC(=O)O SBB061559 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.4 O=C(O)CCCCBr SBB061343 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.4 O=C(O)CCCCCl SBB061215 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.5 CCCC(Br)C(=O)O SBB065976 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.5 CCCC(C)C(=O)O SBB065915 [2,0,0,0,0,0|1,0,0]=3 58 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [2,0,0,0,0,0|0,0,0]=2 59 B7R0.5 CSC[C@H](N)C(=O)O SBB066379 [2,0,0,0,0,0|0,0,1]=3 60 B7R0.5 NC(CCO)C(=O)O SBB065734 [2,0,0,0,0,0|0,1,0]=3 61 B7R0.5 NC(CCS)C(=O)O SBB065757 [2,0,0,0,0,0|0,0,1]=3 62 B7R0.5 NCCC(N)C(=O)O SBB053580 [2,0,0,0,0,0|1,0,0]=3 63 B7R0.5 NCCC(N)C(=O)O SBB066000 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.5 NCCC(O)C(=O)O SBB066010 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.5 NCC[C@H](N)C(=O)O SBB003640 [2,0,0,0,0,0|1,0,0]=3 66 B7R0.5 OC(=O)[C@H](CC=C)N SBB006743 [2,0,0,0,0,0|0,0,2]=4 67 B7R0.6 CC(C)CCC(C)N SBB008544 [2,0,0,0,0,0|1,0,1]=4 68 B7R0.6 CC(C)CCC(C)O SBB061318 [2,0,0,0,0,0|2,0,0]=4 69 B9R0.8 COC(=O)C(N)CCCN SBB072642 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.8 COC(=O)C(N)CCSC SBB003548 [1,1,0,0,0,0|0,0,1]=3 71 B9R0.8 N[C@@H](CCSC)C(=O)OC SBB005764 [1,1,0,0,0,0|0,0,1]=3 72 B9R0.13 CCCCC(CC)C(=O)O SBB060021 [1,1,0,0,0,0|2,0,0]=4 73 B9R0.42 COC(=O)C[C@H](N)C(=O)O SBB065788 [1,1,0,0,0,0|0,1,1]=4 74 B9R0.47 NCCCC[C@@H](N)C(=O)O SBB003731 [1,1,0,0,0,0|1,0,0]=3 75 B9R0.47 NCCCC[C@@H](N)C(=O)O SBB062859 [1,1,0,0,0,0|1,0,0]=3 76 B9R0.47 NCCCC[C@H](N)C(=O)O SBB062982 [1,1,0,0,0,0|1,0,0]=3 77 B9R0.1 COC(=O)CCCC(=O)O SBB007943 [1,1,0,0,0,0|2,0,0]=4 78 B9R0.56 CC(C)(C)SCCC(=O)O SBB019266 [1,1,0,0,0,0|2,0,0]=4 79 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC SBB058154 [0,2,0,0,0,0|2,0,0]=4 80 B11R0.290 COC(=O)[C@@H](N)COC(C)(C)C SBB070481 [0,2,0,0,0,0|2,0,0]=4 81 B9R1.5 NC1CCCCNC1=O SBB056282 [1,0,0,1,0,0|2,0,0]=4 82 B9R1.6 NC(=O)C1CCCCN1 SBB085724 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.6 O=C(O)C1CCCCC1 SBB008550 [1,0,0,1,0,0|2,0,0]=4 84 B9R1.6 O=C(O)C1CCCCO1 SBB027215 [1,0,0,1,0,0|2,0,0]=4 85 B9R1.6 O=C(O)C1CCNCC1 SBB003906 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.6 O=C(O)C1CCNCC1 SBB004231 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.6 O=C(O)C1CCOCC1 SBB027643 [1,0,0,1,0,0|1,1,0]=4 88 B9R1.6 O=C(O)C1CCSCC1 SBB053436 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.6 O=C(O)C1CCSCN1 SBB014841 [1,0,0,1,0,0|0,0,1]=3 90 B9R1.6 O=C(O)C1CSCCN1 SBB053350 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.6 O=C(O)[C@@H]1CCCCN1 SBB006732 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.6 OC(=O)C1CNCCN1 SBB004226 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 SBB004232 [1,0,0,1,0,0|2,0,0]=4 94 B9R1.112 N[C@@H](CC1CC1)C(=O)O SBB065934 [1,0,0,1,0,0|1,0,0]=3 95 B9R1.163 OC(=O)C1(N)CCCC1 SBB004230 [1,0,0,1,0,0|1,0,0]=3 96 B11R1.3 CCN1CCC(C(=O)O)CC1 SBB111902 [0,1,0,1,0,0|2,0,0]=4 97 B11R1.3 COC1CCC(C(=O)O)CC1 SBB053474 [0,1,0,1,0,0|2,0,0]=4 98 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 SBB006715 [0,1,0,1,0,0|2,0,0]=4 99 B11R1.3 O=C(O)C1CCC(CO)CC1 SBB302353 [0,1,0,1,0,0|2,0,0]=4 100 B11R1.3 [C@H]1(CC)CC[C@H](C(=O)O)CC1 SBB059323 [0,1,0,1,0,0|2,0,0]=4 101 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [0,0,0,0,2,0|2,0,0]=4 102 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [0,0,0,0,2,0|2,0,0]=4 103 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [0,0,0,0,2,0|1,0,0]=3 104 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [0,0,0,0,2,0|2,0,0]=4 105 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [0,0,0,0,2,0|2,0,0]=4 106 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [0,0,0,0,2,0|2,0,0]=4 107 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,0,0,2,0|2,0,0]=4 108 B9R0.55 CC(=O)CCCCC(=O)O SBB068339 [1,0,0,0,0,1|2,0,0]=4 109 B9R0.55 CC(=O)NCCCC(=O)O SBB028464 [1,0,0,0,0,1|2,0,0]=4 110 B9R0.55 CC(C)CCCCC(=O)O SBB065917 [1,0,0,0,0,1|1,0,0]=3 111 B11R0.6 OC(=O)CC(C)CCC=C(C)C SBB006596 [0,0,0,0,0,2|2,0,0]=4