0 B8R0.9 C=CC(N)CCC(=O)O SYN5658 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.9 CCC(=O)CCC(=O)O 8820AC [0,0,0,0,0,0|1,0,3]=4 2 B8R0.9 CCS(=O)CCC(=O)O 4032AD [0,0,0,0,0,0|2,0,2]=4 3 B7R0.4 C=CCCOC(C)=O 3121AL [1,0,0,0,0,0|2,0,0]=3 4 B7R0.4 CCCSCC(=O)O 6980AD [1,0,0,0,0,0|1,0,2]=4 5 B7R0.4 CNCCCC(=O)O 2115AA [1,0,0,0,0,0|1,0,1]=3 6 B7R0.4 N#CCCCC(=O)O W5958 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.6 CC(C)CCC(=O)O 9893AB [1,0,0,0,0,0|1,0,1]=3 8 B7R0.6 C[S+](C)CCC(=O)O 4030AL [1,0,0,0,0,0|2,0,1]=4 9 B7R0.6 N=C(N)NCC(=O)O 4588AD [1,0,0,0,0,0|2,0,1]=4 10 B7R0.6 O=C(O)CC[N+](=O)[O-] 6949AB [1,0,0,0,0,0|3,0,0]=4 11 B9R0.7 C=C(C)C(=O)NCC(=O)O 1598AB [0,1,0,0,0,0|2,0,1]=4 12 B9R0.7 CC(=O)OC[C@@H](N)C(=O)O 7119AH [0,1,0,0,0,0|3,0,0]=4 13 B9R0.7 CC(NCC(=O)O)C(=O)O 0376AE [0,1,0,0,0,0|3,0,0]=4 14 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O 4199AL [0,1,0,0,0,0|2,0,0]=3 15 B9R0.7 NC(=O)CC[C@@H](N)C(N)=O 7104AH [0,1,0,0,0,0|2,0,0]=3 16 B9R0.7 NC(=O)[C@H](N)CCC(=O)O V4088 [0,1,0,0,0,0|1,0,0]=2 17 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] 1871AB [0,1,0,0,0,0|1,0,0]=2 18 B9R0.7 O=C(O)CCC(F)=C(F)F 8684AC [0,1,0,0,0,0|2,0,1]=4 19 B9R0.23 CCC(C)C(N)CC(=O)O 2728AE [0,1,0,0,0,0|1,0,2]=4 20 B9R1.1 O=CC1CCC(=O)CC1 6740AC [0,0,0,1,0,0|3,0,0]=4 21 B9R1.35 NC1CNC(C(=O)O)C1 Y7723 [0,0,0,1,0,0|1,0,1]=3 22 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 Y6706 [0,0,0,1,0,0|0,0,0]=1 23 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 Y6730 [0,0,0,1,0,0|0,0,2]=3 24 B9R1.35 N[C@@H]1CN[C@@H](C(=O)O)C1 W4980 [0,0,0,1,0,0|1,0,1]=3 25 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 0632AA [0,0,0,1,0,0|0,0,0]=1 26 B9R1.35 O=C(O)C1CCC(O)C1 0331AA [0,0,0,1,0,0|1,0,2]=4 27 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 9051AB [0,0,0,1,0,0|2,0,1]=4 28 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 W9014 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.69 NC1CCC(=O)NC1=O 1594AB [0,0,0,1,0,0|2,0,0]=3 30 B9R1.69 N[C@H]1CCC(=O)NC1=O 9164AH [0,0,0,1,0,0|2,0,0]=3 31 B9R1.84 O=C(O)CCC1CCC1 3714AE [0,0,0,1,0,0|1,0,2]=4 32 B9R1.95 COC1CC(C(=O)O)C1 6586AB [0,0,0,1,0,0|2,0,1]=4 33 B9R1.95 O=C(O)C1CC(CBr)C1 X8764 [0,0,0,1,0,0|2,0,1]=4 34 B7R0.2 C=CC(C)CC(=O)O 9796AA [0,0,0,0,1,0|1,0,0]=2 35 B7R0.2 C=CC(C)OC(C)=O 6010AL [0,0,0,0,1,0|3,0,0]=4 36 B7R0.2 CCC(N)CC(=O)O W4035 [0,0,0,0,1,0|0,0,2]=3 37 B7R0.2 COC(C)CC(=O)O 0132AA [0,0,0,0,1,0|2,0,1]=4 38 B7R0.2 NCC(N)CC(=O)O 5843AA [0,0,0,0,1,0|1,0,1]=3 39 B7R0.2 NC[C@H](O)CC(=O)O Z5048 [0,0,0,0,1,0|2,0,1]=4 40 B6R0.1 C=CC(C)CCC 6092AL [2,0,0,0,0,0|1,0,1]=4 41 B6R0.4 C=CCCC(=C)C 5696AL [2,0,0,0,0,0|2,0,0]=4 42 B6R0.4 C=C\C=C\C(=O)O Z4964 [2,0,0,0,0,0|0,0,2]=4 43 B6R0.4 CC(=O)SCCN 5884AD [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 CC(C)CCC=O Y1162 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.4 CCCCC(=O)Br 7391AF [2,0,0,0,0,0|1,0,1]=4 46 B6R0.4 CCNCC(=O)O X5133 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.4 CNCCC(=O)O 5026AF [2,0,0,0,0,0|1,0,1]=4 48 B6R0.4 NC(=O)CCCCl Y1653 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.4 O=C(O)CCCS 7264AF [2,0,0,0,0,0|1,0,0]=3 50 B6R0.6 C=CCCCC#N 6777AL [2,0,0,0,0,0|1,0,1]=4 51 B6R0.6 C=CCC\C=C\C 4658AL [2,0,0,0,0,0|1,0,1]=4 52 B6R0.6 C=CCOCC=C 7030AL [2,0,0,0,0,0|2,0,0]=4 53 B6R0.6 O=CCCCCO Z3600 [2,0,0,0,0,0|1,0,1]=4 54 B8R0.5 C#CC[C@@H](N)CC(=O)O 3836AB [1,1,0,0,0,0|0,0,2]=4 55 B8R0.5 C#CC[C@H](N)CC(=O)O 3835AB [1,1,0,0,0,0|0,0,2]=4 56 B8R0.5 C=CC[C@@H](N)CC(=O)O Z5979 [1,1,0,0,0,0|0,0,0]=2 57 B8R0.5 C=CC[C@H](N)CC(=O)O Z5808 [1,1,0,0,0,0|0,0,0]=2 58 B8R0.7 C=CCCCCB(O)O N890 [1,1,0,0,0,0|1,0,1]=4 59 B8R0.7 C=CCOCCC(=O)O 7716AD [1,1,0,0,0,0|0,0,0]=2 60 B8R0.7 NCCCNCC(=O)O 8332AL [1,1,0,0,0,0|1,0,1]=4 61 B8R0.28 C=C(C)CCCC(=O)O X3484 [1,1,0,0,0,0|0,0,0]=2 62 B8R0.28 CC(=O)SCCC(=O)O 0636AQ [1,1,0,0,0,0|1,0,1]=4 63 B8R0.28 NC(=O)CCCC(=O)O 8447AD [1,1,0,0,0,0|1,0,0]=3 64 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 9975AA [1,1,0,0,0,0|1,0,1]=4 65 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 6580AH [1,1,0,0,0,0|1,0,1]=4 66 B8R0.29 CC(C)(N)CCC(=O)O 0201AE [1,1,0,0,0,0|0,0,1]=3 67 B10R0.43 O=C(O)CCC(F)(F)C(=O)O Z4684 [0,2,0,0,0,0|2,0,0]=4 68 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O X5352 [0,2,0,0,0,0|1,0,0]=3 69 B10R0.93 N[C@@H](C[C@@H](N)C(=O)O)C(=O)O 4049AC [0,2,0,0,0,0|1,0,0]=3 70 B10R0.93 N[C@@H](C[C@H](F)C(=O)O)C(=O)O 2978AF [0,2,0,0,0,0|1,0,0]=3 71 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O 8001AA [0,2,0,0,0,0|1,0,0]=3 72 B10R0.93 N[C@@H](C[C@H](O)C(=O)O)C(=O)O 7034AH [0,2,0,0,0,0|1,0,0]=3 73 B10R0.45 CCC(C=O)CCC(=O)OC 2820AJ [0,2,0,0,0,0|2,0,0]=4 74 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O 9056AF [0,2,0,0,0,0|2,0,0]=4 75 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O V9760 [0,2,0,0,0,0|2,0,0]=4 76 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O Z5845 [0,2,0,0,0,0|1,0,1]=4 77 B8R1.1 C=CC1CCC(=O)N1 X4185 [1,0,0,1,0,0|0,0,0]=2 78 B8R1.1 NC[C@H]1CCC(=O)N1 X5489 [1,0,0,1,0,0|1,0,1]=4 79 B8R1.1 N[C@@H]1C=C[C@H](CO)C1 2847AB [1,0,0,1,0,0|0,0,1]=3 80 B8R1.3 NC1CCC(=O)NC1 7736AA [1,0,0,1,0,0|1,0,1]=4 81 B8R1.3 N[C@H]1CCC(=O)NC1 0353AC [1,0,0,1,0,0|1,0,1]=4 82 B8R1.3 O[C@@H]1C=C[C@@H](O)CC1 5716AB [1,0,0,1,0,0|1,0,1]=4 83 B8R1.7 NC(=O)[C@@H]1C=CCN1 5249AH [1,0,0,1,0,0|2,0,0]=4 84 B8R1.7 O=C(O)C1C=CCN1 0852AE [1,0,0,1,0,0|1,0,0]=3 85 B8R1.7 O=C(O)C1C=CCO1 1916AL [1,0,0,1,0,0|1,0,0]=3 86 B8R1.7 O=C(O)[C@@H]1CCCN1 2188AC [1,0,0,1,0,0|1,0,1]=4 87 B8R1.7 O=C(O)[C@H]1CCOC1 Z1983 [1,0,0,1,0,0|1,0,1]=4 88 B8R1.34 O=C(O)CC1COC1 3631AD [1,0,0,1,0,0|1,0,1]=4 89 B8R1.23 NC1CC(C(=O)O)C1 2935AC [1,0,0,1,0,0|0,0,1]=3 90 B8R1.23 NC1CC(C(=O)O)C1 3481AA [1,0,0,1,0,0|0,0,1]=3 91 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 W8206 [1,0,0,1,0,0|0,0,1]=3 92 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 2936AC [1,0,0,1,0,0|0,0,1]=3 93 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 W8205 [1,0,0,1,0,0|0,0,1]=3 94 B8R1.23 O=C(O)C1CC(Cl)C1 4357AB [1,0,0,1,0,0|1,0,1]=4 95 B8R1.23 O=C(O)C1CC(F)C1 2538AD [1,0,0,1,0,0|1,0,1]=4 96 B8R1.23 O=C1CC(C(=O)O)N1 Y4879 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.23 O=C1C[C@@H](C(=O)O)N1 1251AL [1,0,0,1,0,0|1,0,1]=4 98 B8R1.77 O=C(O)C1CC1(Cl)Cl 5151AE [1,0,0,1,0,0|2,0,0]=4 99 B10R1.54 CC(=O)O[C@@H]1C=C[C@H](O)C1 1041AL [0,0,0,1,0,1|2,0,0]=4 100 B10R1.54 CC(=O)O[C@H]1C=C[C@@H](O)C1 X6355 [0,0,0,1,0,1|2,0,0]=4 101 B10R1.54 NC1CCN(CC(=O)O)C1 1087AJ [0,0,0,1,0,1|0,0,2]=4 102 B10R1.54 NC1CCN(CC(=O)O)C1 4267AH [0,0,0,1,0,1|0,0,2]=4 103 B10R1.349 O=C(O)C1CC(C(=O)O)C1 W7423 [0,1,0,1,0,0|2,0,0]=4 104 B10R1.113 N[C@@H]1CCC[C@@H](C(=O)O)C1 0960AF [0,1,0,1,0,0|0,0,2]=4 105 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 8462AA [0,1,0,1,0,0|0,0,2]=4 106 B10R1.66 O=C(O)CCC1=CC=CN1 X6372 [0,1,0,1,0,0|0,0,1]=3 107 B10R1.66 O=C(O)CCC1=CNC=N1 Y6981 [0,1,0,1,0,0|0,0,2]=4 108 B10R1.66 O=C(O)CCN1C=CN=C1 W4087 [0,1,0,1,0,0|1,0,1]=4 109 B10R1.1 C=CCC1C=CC(=O)CC1 2970AE [0,1,0,1,0,0|2,0,0]=4 110 B6R0.2 C[C@H](Br)CC(=O)O V0016 [1,0,0,0,1,0|1,0,1]=4 111 B6R0.2 NC(=O)CC(=O)O 1571AB [1,0,0,0,1,0|1,0,1]=4 112 B6R0.3 NCC(N)C(=O)O 3293AL [0,0,0,0,2,0|1,0,1]=4 113 B6R0.3 NC[C@H](N)C(=O)O 0179AB [0,0,0,0,2,0|1,0,1]=4 114 B6R0.3 N[C@H](CCl)C(=O)O 5119AB [0,0,0,0,2,0|1,0,1]=4