0 B8R0.9 [15NH2]CC(=O)CCC(=O)O D98679 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 C#CCNCC(=O)O AT20711 [1,0,0,0,0,0|1,0,2]=4 2 B7R0.4 C#CCOCC(=O)O AT18966 [1,0,0,0,0,0|1,0,2]=4 3 B7R0.4 C#CCSCC(=O)O AT18970 [1,0,0,0,0,0|1,0,2]=4 4 B7R0.4 C=CCOCC(=O)O D77063 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.4 CNCCCC(N)=O AB11605 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.4 NC(=O)CCCCBr AC9465 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.4 NC(=O)CCCCCl AC5718 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.4 NCCCCC(N)=O AC3685 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.4 NCCSCC(=O)O AT25571 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.6 C=C(Br)CCC(=O)O C11119 [1,0,0,0,0,0|1,0,1]=3 11 B9R0.7 O=C(O)CC[C@H](O)C(=O)O FD21404 [0,1,0,0,0,0|2,0,0]=3 12 B9R0.7 [15NH2]C(=O)CC[C@H]([15NH2])C(=O)O 41401 [0,1,0,0,0,0|2,0,0]=3 13 B9R1.35 NC1CNC(C(=O)O)C1 F19644 [0,0,0,1,0,0|1,0,1]=3 14 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 86111 [0,0,0,1,0,0|0,0,0]=1 15 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 AC1030 [0,0,0,1,0,0|0,0,2]=3 16 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 S11069 [0,0,0,1,0,0|0,0,2]=3 17 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 C15010 [0,0,0,1,0,0|1,0,1]=3 18 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 C74364 [0,0,0,1,0,0|1,0,1]=3 19 B9R1.35 O=C(O)C1CC(F)CN1 39473 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 P13403 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 P14546 [0,0,0,1,0,0|2,0,1]=4 22 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 P10236 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 P11252 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.69 N[C@H]1CCC(=O)NC1=O AC9237 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.125 C[C@@]1(C=O)CCC(=O)N1 P15163 [0,0,0,1,0,0|3,0,0]=4 26 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,0,0,0,1,0|1,0,1]=3 27 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,0,0,0,1,0|1,0,1]=3 28 B6R0.1 C=C[C@@H](C)CCC T72328 [2,0,0,0,0,0|1,0,1]=4 29 B6R0.1 CC[C@H](N)CCO AT22371 [2,0,0,0,0,0|0,0,2]=4 30 B6R0.1 NC[C@@H](N)CCO AT20759 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.1 N[C@H](CO)CCO AB10001 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.4 C=C\C=C/C(=O)O C74528 [2,0,0,0,0,0|0,0,2]=4 33 B6R0.4 C=C\C=C\C(=O)O 35918 [2,0,0,0,0,0|0,0,2]=4 34 B6R0.4 CCNCC(=O)O T72729 [2,0,0,0,0,0|1,0,1]=4 35 B6R0.4 C[C@H](N)CCCO AT20758 [2,0,0,0,0,0|0,0,2]=4 36 B6R0.4 C[C@H](O)CCCN AT20756 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.4 NC(=O)CCCO AT20755 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.4 NCCCC(=O)O T70552 [2,0,0,0,0,0|0,0,0]=2 39 B6R0.4 NCCCC(N)=O AC5898 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.4 NOCCC(=O)O AT14539 [2,0,0,0,0,0|1,0,0]=3 41 B6R0.6 C=CCCCC=C T72268 [2,0,0,0,0,0|1,0,0]=3 42 B8R0.8 C=CCC[C@H](N)C(=O)O AT23573 [1,1,0,0,0,0|2,0,0]=4 43 B8R0.8 C=CCC[C@H](N)C(=O)O AT23574 [1,1,0,0,0,0|2,0,0]=4 44 B8R0.5 C=CC[C@H](N)CC(=O)O 77811 [1,1,0,0,0,0|0,0,0]=2 45 B8R0.5 CCC[C@H](N)CC(=O)O N15479 [1,1,0,0,0,0|0,0,2]=4 46 B8R0.5 CCC[C@H](N)CC(=O)O N15480 [1,1,0,0,0,0|0,0,2]=4 47 B8R0.7 CCCCNCC(=O)O D87235 [1,1,0,0,0,0|0,0,2]=4 48 B8R0.7 O=C(O)CCOCCBr C70446 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.7 O=C(O)CCOCCO C70447 [1,1,0,0,0,0|1,0,1]=4 50 B8R0.7 O=CNCCCC(=O)O AB3831 [1,1,0,0,0,0|1,0,0]=3 51 B8R0.28 CC(=O)CCCC(C)=O AC9369 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.28 CN(C)CCCC(=O)O A11102 [1,1,0,0,0,0|1,0,1]=4 53 B8R0.28 NC(=O)NCCC(=O)O A12540 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O AC8171 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21180 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.23 N[C@@H](CC(F)F)C(=O)O F53560 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.23 [15NH2]C(=O)C[C@H]([15NH2])C(=O)O 41391 [1,1,0,0,0,0|1,0,1]=4 58 B8R0.2 C=C[C@@H](C)[C@H](N)C(=O)O C90327 [0,1,0,0,1,0|1,0,0]=3 59 B10R0.98 O=C(O)CCC[C@H](O)C(=O)O AC1615 [0,1,0,0,0,1|2,0,0]=4 60 B10R0.12 N[C@@H](CCC(=O)O)C(F)(F)F 52476 [0,2,0,0,0,0|1,0,1]=4 61 B10R0.93 CC(CC(C)C(=O)O)C(=O)O AC5543 [0,2,0,0,0,0|2,0,0]=4 62 B10R0.93 NC(CC(F)C(=O)O)C(=O)O D87862 [0,2,0,0,0,0|1,0,0]=3 63 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O F17717 [0,2,0,0,0,0|2,0,0]=4 64 B10R0.26 C=CC[S@@](=O)C[C@@H](N)C(=O)O AT24294 [0,2,0,0,0,0|2,0,0]=4 65 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10136 [0,2,0,0,0,0|1,0,1]=4 66 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10137 [0,2,0,0,0,0|1,0,1]=4 67 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O FD10301 [0,2,0,0,0,0|1,0,1]=4 68 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O F12352 [0,2,0,0,0,0|0,0,1]=3 69 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O FD10280 [0,2,0,0,0,0|0,0,1]=3 70 B8R1.1 C=C[C@@H]1COC(=O)C1 88424 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.1 CC[C@H]1CCC(=O)N1 D72846 [1,0,0,1,0,0|0,0,2]=4 72 B8R1.1 O=C1CC[C@H](CI)N1 AT14276 [1,0,0,1,0,0|1,0,1]=4 73 B8R1.3 N[C@H]1CCC(=O)NC1 70845 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.50 N[C@H]1CCN(O)C1=O 51422 [1,0,0,1,0,0|2,0,0]=4 75 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [1,0,0,1,0,0|2,0,0]=4 76 B8R1.7 O=C(O)[C@@H]1C=CCN1 F10849 [1,0,0,1,0,0|1,0,0]=3 77 B8R1.7 O=C(O)[C@@H]1CCCS1 98590 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.7 O=C(O)[C@@H]1CCCS1 98591 [1,0,0,1,0,0|1,0,1]=4 79 B8R1.7 O=C(O)[C@@H]1CCNO1 AT14856 [1,0,0,1,0,0|2,0,0]=4 80 B8R1.34 O=C(O)CC1CNC1 A50755 [1,0,0,1,0,0|1,0,1]=4 81 B8R1.34 O=C(O)CC1CNC1 P10897 [1,0,0,1,0,0|1,0,1]=4 82 B8R1.43 CCC1CC1C(=O)O AT12378 [1,0,0,1,0,0|0,0,2]=4 83 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 37681 [1,0,0,1,0,0|1,0,1]=4 84 B8R1.23 NC1CC(C(=O)O)C1 87717 [1,0,0,1,0,0|0,0,1]=3 85 B8R1.77 O=C(O)C1CC1(F)Br F50745 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.18 N[C@H]1CC(=O)NC1=O AT18952 [0,0,0,1,1,0|2,0,0]=4 87 B8R1.18 N[C@H]1CC(=O)NC1=O AT18959 [0,0,0,1,1,0|2,0,0]=4 88 B8R1.18 N[C@H]1CC(=O)NC1=O AT18960 [0,0,0,1,1,0|2,0,0]=4 89 B10R1.54 CC(=O)O[C@@H]1C=C[C@@H](O)C1 F18070 [0,0,0,1,0,1|2,0,0]=4 90 B10R1.54 CC(=O)O[C@@H]1C=C[C@H](O)C1 62221 [0,0,0,1,0,1|2,0,0]=4 91 B10R1.194 CC1=C(C(=O)O)CC[C@@H]1O 97942 [0,0,0,1,0,1|1,0,1]=4 92 B10R1.119 CN1C(=O)CC[C@H](N)C1=O AT18260 [0,1,0,1,0,0|2,0,0]=4 93 B10R1.63 C[C@]1(N)CCC(=O)NC1=O AC5324 [0,1,0,1,0,0|2,0,0]=4 94 B10R1.63 O=C1CCC(F)(F)C(=O)O1 80764 [0,1,0,1,0,0|2,0,0]=4 95 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P11798 [0,1,0,1,0,0|0,0,2]=4 96 B10R1.66 O=C(O)CCN1C=CN=N1 W18328 [0,1,0,1,0,0|1,0,1]=4 97 B10R2.43 O=C1OC(=O)C2CC1C2 54028 [0,0,0,2,0,0|2,0,0]=4 98 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,0,0,0,2,0|0,0,0]=2 99 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,0,0,0,2,0|0,0,0]=2 100 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,0,0,0,2,0|0,0,0]=2 101 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,0,0,0,2,0|1,0,1]=4 102 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,0,0,0,2,0|1,0,1]=4