0 B9R0.39 CC(=O)NC(CO)C(=O)O 4158-1-Y2 [0,0,0,0,0,0|0,1,0]=1 1 B9R0.39 CCC(CC(=O)O)C(=O)O 2121-1-21 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.16 C=CC(CC)OC(C)=O 2324-1-0G [1,0,0,0,0,0|3,0,0]=4 3 B8R0.23 CC(=O)CC(C)C(=O)O 2129-1-0G [1,0,0,0,0,0|1,0,0]=2 4 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 2123-1-S2 [1,0,0,0,0,0|1,0,0]=2 5 B8R0.23 CC(CC(=O)O)C(=O)O 2121-1-0D [1,0,0,0,0,0|2,0,0]=3 6 B8R0.23 CS(=O)C[C@H](N)C(=O)O 8162-1-R0 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.23 C[C@@H](CC(=O)O)C(=O)O 2121-1-S3 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.23 C[C@H](CC(=O)O)C(=O)O 2121-1-R3 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.23 C\C(=C\C(=O)O)C(=O)O 2321-1-Z3 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.23 NC(=O)CC(N)C(=O)O 4157-1-26 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 NC(=O)C[C@H](N)C(=O)O 5157-1-01 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 NC(CC(=O)O)C(=O)O 4157-1-0G [1,0,0,0,0,0|3,0,0]=4 13 B8R0.23 O=C(O)CC(S)C(=O)O 6161-1-X2 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 2121-9-S2 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.23 O=C(O)C[C@H](O)C(=O)O 2129-1-S4 [1,0,0,0,0,0|2,1,0]=4 16 B10R0.23 CCC[C@@H](NC(C)=O)C(=O)O 4258-1-RB [0,1,0,0,0,0|1,0,0]=2 17 B10R0.23 CCC[C@H](NC(C)=O)C(=O)O 4158-1-SB [0,1,0,0,0,0|1,0,0]=2 18 B10R0.23 [C@H](CCC)(NC(C)=O)C(=O)O 4158-1-16 [0,1,0,0,0,0|1,0,0]=2 19 B10R0.53 CCC(NC(=O)CCl)C(=O)O 4158-5-0K [0,1,0,0,0,0|1,0,0]=2 20 B10R0.162 CC(=O)N[C@@H](C(=O)O)C(C)C 4158-1-0P [0,1,0,0,0,0|1,0,0]=2 21 B10R0.162 [C@@H](\N=C(/C)O)(C(=O)O)[C@@H](C)O 4158-1-1C [0,1,0,0,0,0|0,1,2]=4 22 B10R1.59 C=C1C[C@H](N)[C@H](C(=O)O)C1 4357-1-02 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.64 CC(=O)OC1CCNC1=O 4H48-1-CL [0,0,0,1,0,0|3,0,0]=4 24 B10R1.113 CC1CCCC(C(=O)O)N1 4H21-5-44 [0,0,0,1,0,0|2,0,1]=4 25 B10R1.113 CC1COCC(C(=O)O)N1 4H21-5-43 [0,0,0,1,0,0|1,1,1]=4 26 B10R1.113 O=C1C=CCC(C(=O)O)C1 2429-1-03 [0,0,0,1,0,0|2,0,1]=4 27 B10R1.113 O=C1CC(C(=O)O)CCN1 4H58-1-C7 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.361 O=C(O)C1CCC1C(=O)O 2221-1-Y4 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O 2221-1-1E [0,0,0,1,0,0|3,0,0]=4 30 B8R0.18 CCC(C(C)=O)C(C)=O 2118-1-08 [0,0,0,0,1,0|2,0,0]=3 31 B7R0.5 CCCC(C)C(=O)O 2121-1-0R [2,0,0,0,0,0|1,0,1]=4 32 B7R0.15 CNC(CS)C(=O)O 8161-5-02 [2,0,0,0,0,0|0,0,0]=2 33 B7R0.15 CN[C@@H](CO)C(=O)O 4157-1-59 [2,0,0,0,0,0|0,1,0]=3 34 B7R0.2 C=CC(C)OC(C)=O 2323-1-1F [2,0,0,0,0,0|2,0,0]=4 35 B7R0.2 CC(=O)NC(C)CN 4148-1-0B [2,0,0,0,0,0|1,0,1]=4 36 B7R0.2 CC(=O)NC(C)CN 4148-5-0L [2,0,0,0,0,0|1,0,1]=4 37 B7R0.6 C=C(C)CCC(=O)O 2321-1-0E [2,0,0,0,0,0|2,0,0]=4 38 B7R0.6 CC(=O)NNC(C)=O 4139-1-02 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.6 CC(=O)\C=C\C(=O)O 2329-1-08 [2,0,0,0,0,0|1,0,1]=4 40 B7R0.6 O=C(O)CCC(=O)O 2121-1-24 [2,0,0,0,0,0|2,0,0]=4 41 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl 2116-5-29 [1,1,0,0,0,0|2,0,0]=4 42 B9R0.42 CC(NC(=O)CN)C(=O)O 4157-1-25 [1,1,0,0,0,0|0,0,0]=2 43 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 4157-1-R9 [1,1,0,0,0,0|2,0,0]=4 44 B9R0.42 [C@@H](C)(NC(=O)CCl)C(=O)O 4158-5-34 [1,1,0,0,0,0|0,0,0]=2 45 B9R0.79 CC(C(=O)O)C(C)C(=O)O 2121-1-0H [1,1,0,0,0,0|2,0,0]=4 46 B9R0.54 CC(C)C(C(=O)O)C(=O)O 2121-1-0N [0,1,0,0,1,0|2,0,0]=4 47 B11R0.313 CC(C)(C)SNC(CS)C(=O)O 8166-1-12 [0,1,0,0,0,1|1,0,1]=4 48 B11R0.115 CC[C@H](C)[C@@H](NC(C)=O)C(=O)O 4158-1-0U [0,2,0,0,0,0|1,0,0]=3 49 B11R0.115 CC[C@H](C)[C@H](NC(C)=O)C(=O)O 4158-1-44 [0,2,0,0,0,0|1,0,0]=3 50 B11R0.115 COC(=O)[C@@H](NC(C)=O)C(C)C 4158-1-S03 [0,2,0,0,0,0|1,0,0]=3 51 B11R0.160 CCCCC(NC(C)=O)C(=O)O 4158-1-92 [0,2,0,0,0,0|1,0,0]=3 52 B11R0.160 CCCC[C@@H](NC(C)=O)C(=O)O 4158-1-RX [0,2,0,0,0,0|1,0,0]=3 53 B11R0.160 CCCC[C@H](NC(C)=O)C(=O)O 4158-1-SX [0,2,0,0,0,0|1,0,0]=3 54 B11R0.160 CSCCC(NC(=N)N)C(=O)O 8166-1-05 [0,2,0,0,0,0|2,0,0]=4 55 B11R0.236 CCC[C@H](NC(=O)CCl)C(=O)O 4158-5-35 [0,2,0,0,0,0|1,0,0]=3 56 B11R0.88 CCC(CC(=O)OC)C(=O)OC 2123-1-28 [0,2,0,0,0,0|2,0,0]=4 57 B11R0.108 COC(=O)N[C@@H](C(=O)O)C(C)C 4158-1-RH [0,2,0,0,0,0|1,0,0]=3 58 B11R0.108 COC(=O)N[C@H](C(=O)O)C(C)C 4158-1-SH [0,2,0,0,0,0|1,0,0]=3 59 B11R0.108 [C@@H](NC(=O)CCl)(C(=O)O)C(C)C 4158-5-36 [0,2,0,0,0,0|1,0,0]=3 60 B11R0.234 CC(=O)NC(C(=O)O)C(C)(C)C 4158-1-1A [0,2,0,0,0,0|1,0,0]=3 61 B9R1.6 O=C(O)C1CCCSC1 6H66-1-41 [1,0,0,1,0,0|1,0,1]=4 62 B9R1.6 O=C(O)C1CNCCN1 4H57-1-27 [1,0,0,1,0,0|1,0,1]=4 63 B9R1.6 O=C(O)C1CNCCN1 4H57-5-05 [1,0,0,1,0,0|1,0,1]=4 64 B9R1.6 O=C(O)C1CSCCN1 8H21-5-01 [1,0,0,1,0,0|0,0,1]=3 65 B9R1.6 O=C(O)[C@@H]1CCCCN1 4H58-1-SE [1,0,0,1,0,0|1,0,1]=4 66 B9R1.6 O=C(O)[C@@H]1COCCN1 4H56-1-S55 [1,0,0,1,0,0|0,1,1]=4 67 B9R1.6 O=C(O)[C@@H]1COCCN1 4H58-5-S9 [1,0,0,1,0,0|0,1,1]=4 68 B9R1.6 O=C(O)[C@H]1CNCCN1 4H57-1-R3 [1,0,0,1,0,0|1,0,1]=4 69 B9R1.6 O=C(O)[C@H]1COCCN1 4H21-1-29 [1,0,0,1,0,0|0,1,1]=4 70 B9R1.35 CC1NC(C(=O)O)CS1 8H21-1-72 [1,0,0,1,0,0|0,0,1]=3 71 B9R1.35 O=C1CCC(C(=O)O)C1 2229-1-06 [1,0,0,1,0,0|2,0,0]=4 72 B9R1.35 O=C1CCC(C(=O)O)N1 4H58-1-009 [1,0,0,1,0,0|1,0,0]=3 73 B9R1.35 O=C1NC(C(=O)O)CO1 4H58-1-346 [1,0,0,1,0,0|0,1,0]=3 74 B9R1.35 O=C1NCC(C(=O)O)N1 4H29-1-1Q [1,0,0,1,0,0|1,0,0]=3 75 B9R1.35 O=C1N[C@@H](C(=O)O)CO1 4H58-1-R15 [1,0,0,1,0,0|0,1,0]=3 76 B9R1.35 O=C1N[C@H](C(=O)O)CO1 4H58-1-S15 [1,0,0,1,0,0|0,1,0]=3 77 B9R1.2 O=C1CCCC(CO)N1 4H48-1-CE [1,0,0,1,0,0|1,0,1]=4 78 B9R1.2 O=C1CCC[C@@H](CO)N1 4H31-1-S0 [1,0,0,1,0,0|1,0,1]=4 79 B9R1.2 O=C1CCC[C@H](CO)N1 4H31-1-R0 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.152 CC1(C(=O)O)CC(=O)C1 2H29-1-33 [1,0,0,1,0,0|1,0,0]=3 81 B9R1.27 CCC1C(=O)CCC1=O 2218-1-0H [0,0,0,1,1,0|2,0,0]=4 82 B9R1.168 CC(=O)C1(C(=O)O)CC1 2229-1-X7 [0,0,0,1,1,0|1,0,0]=3 83 B11R1.645 CC(=O)N[C@H]1CC(=O)OC1=O 4H58-1-SH [0,0,0,1,0,1|0,1,1]=4 84 B11R1.167 CC(C)[C@H]1NC(=O)CNC1=O 4H48-1-RE [0,1,0,1,0,0|2,0,0]=4 85 B11R1.23 COC(=O)C1CCCC(=O)C1 2223-1-0J [0,1,0,1,0,0|2,0,0]=4 86 B7R0.16 CC(=O)C(Cl)C(N)=O 4148-5-16 [1,0,0,0,1,0|2,0,0]=4 87 B7R0.16 CC(C(=O)O)C(=O)O 2121-1-0M [1,0,0,0,1,0|1,0,0]=3 88 B7R0.16 O=C(O)C(F)C(=O)O 2121-3-1D [1,0,0,0,1,0|2,0,0]=4 89 B9R0.7 CC(=O)OCC(N)C(=O)O 4157-1-X8 [1,0,0,0,0,1|2,0,0]=4 90 B9R0.7 CC(=O)SCC(C)C(=O)O 6166-1-X3 [1,0,0,0,0,1|1,0,0]=3 91 B9R0.7 CC(=O)SCC(C)C(N)=O 8169-1-09 [1,0,0,0,0,1|2,0,0]=4 92 B9R0.7 CC(CCC(=O)O)C(=O)O 2121-1-40 [1,0,0,0,0,1|2,0,0]=4 93 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O 2121-1-0V [1,0,0,0,0,1|2,0,0]=4 94 B9R0.7 C[C@H](CCC(=O)O)C(=O)O 2121-1-R2 [1,0,0,0,0,1|2,0,0]=4 95 B9R0.7 NC(=O)NC[C@H](N)C(=O)O 4157-1-W3 [1,0,0,0,0,1|2,0,0]=4 96 B9R0.7 [C@@H](C)(CSC(C)=O)C(=O)O 6166-1-S1 [1,0,0,0,0,1|1,0,0]=3 97 B9R0.53 CC(CC(=O)O)CC(=O)O 2121-1-28 [1,0,0,0,0,1|2,0,0]=4 98 B11R0.143 CC(=O)NC[C@@H](CBr)OC(C)=O 4158-9-S1 [0,0,0,0,0,2|2,0,0]=4