0 B7R0.16 CC(C(=O)O)N(C)C 4028231 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.16 CC(C)C(N)C(C)C 4035462 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 CC(C)CC(=N)N 4012906 [1,0,0,0,0,0|3,0,0]=4 3 B6R0.2 NC(=O)CC(=O)O 4027194 [1,0,0,0,0,0|1,0,2]=4 4 B6R0.3 CC(C)\C(N)=N\O 4031815 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.3 CC(O)C(=N)NO 4041720 [1,0,0,0,0,0|1,0,2]=4 6 B6R0.3 CNC(C)C(N)=O 4031071 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.3 COC(C)C(=O)O 4020866 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.3 CSC(C)C(=O)O 4034068 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.3 NC(=O)\C(N)=N\O 4045328 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.2 CC(C)C(O)\C(N)=N/O 4045615 [0,1,0,0,0,0|3,0,0]=4 11 B8R0.2 CCN(C)C(C)C(=O)O 4027525 [0,1,0,0,0,0|3,0,0]=4 12 B8R0.18 CCC(C(=O)O)N(C)C 4028086 [0,1,0,0,0,0|3,0,0]=4 13 B8R0.37 C=C(C)C(C)(C)C(=O)O 4041350 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.77 CC1(C)CC1C(=O)O 4031328 [0,0,0,1,0,0|2,0,0]=3 15 B8R0.23 CC(C)N(C)CC(=O)O 4027636 [0,0,0,0,0,1|3,0,0]=4 16 B8R0.23 CC(C)NC(=O)C(=O)O 4030323 [0,0,0,0,0,1|2,0,1]=4 17 B8R0.23 CC(C)OC(C)C(=O)O 4020867 [0,0,0,0,0,1|2,0,0]=3 18 B8R0.23 CC(CC(=O)O)N(C)C 4027634 [0,0,0,0,0,1|3,0,0]=4 19 B8R0.23 CC(CN(C)C)C(=O)O 4028170 [0,0,0,0,0,1|3,0,0]=4 20 B5R0.1 C#CCC(=O)O 4035749 [2,0,0,0,0,0|0,0,2]=4 21 B5R0.1 CC(N)CCO 4027026 [2,0,0,0,0,0|1,0,1]=4 22 B5R0.1 CC(O)CNN 4028962 [2,0,0,0,0,0|2,0,0]=4 23 B5R0.1 CNCC(C)O 4035012 [2,0,0,0,0,0|2,0,0]=4 24 B5R0.1 NC(=O)CCO 4070037 [2,0,0,0,0,0|1,0,0]=3 25 B5R0.1 NCCC(N)=O 4034723 [2,0,0,0,0,0|2,0,0]=4 26 B5R0.3 CC\C(N)=N\O 4030035 [2,0,0,0,0,0|1,0,1]=4 27 B5R0.3 CC\C(N)=N\O 4089717 [2,0,0,0,0,0|1,0,1]=4 28 B5R0.3 N\C(CO)=N/O 4045643 [2,0,0,0,0,0|1,0,1]=4 29 B5R0.5 CC(O)C(=N)N 4048497 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.2 CC(C)CC(=O)NN 3014977 [1,1,0,0,0,0|2,0,0]=4 31 B7R0.2 CC(C)CC(=O)NN 4032888 [1,1,0,0,0,0|2,0,0]=4 32 B7R0.2 CC(O)CC(=O)NN 3015526 [1,1,0,0,0,0|1,0,0]=3 33 B7R0.2 CCC(C)CC(C)=O 4031282 [1,1,0,0,0,0|2,0,0]=4 34 B7R0.2 CCN(C)CC(=O)O 4026801 [1,1,0,0,0,0|2,0,0]=4 35 B7R0.2 CNC(=O)CC(=O)O 4027258 [1,1,0,0,0,0|0,0,2]=4 36 B7R0.2 CNC(C)CC(=O)O 4035495 [1,1,0,0,0,0|1,0,0]=3 37 B7R0.2 CNC(C)CC(N)=O 4043924 [1,1,0,0,0,0|2,0,0]=4 38 B7R0.5 CCNC(C)C(N)=O 4030069 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.5 CCNC(C)C(N)=O 4089759 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.5 CCOC(C)C(=O)O 4020873 [1,1,0,0,0,0|1,0,0]=3 41 B7R0.5 CCSC(C)C(=O)O 4028492 [1,1,0,0,0,0|1,0,0]=3 42 B7R0.5 CNCC(C)C(=O)O 4043069 [1,1,0,0,0,0|1,0,0]=3 43 B7R0.10 CCC(C)C(=O)NN 4031480 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.10 CCC(C)\C(N)=N\O 4043559 [1,1,0,0,0,0|2,0,0]=4 45 B7R0.10 CCC(N)C(=O)NC 4033837 [1,1,0,0,0,0|1,0,0]=3 46 B7R0.10 CCC(N)C(=O)NO 4045655 [1,1,0,0,0,0|0,0,0]=2 47 B7R0.10 CNC(C)C(=O)OC 4044238 [1,1,0,0,0,0|2,0,0]=4 48 B7R0.10 COC(=O)C(C)CN 4052567 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.10 COC(C)\C(N)=N/O 4045625 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.13 CC(C)(CN)C(=O)O 4020272 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.13 COC(C)(C)C(=O)O 4021500 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.15 CC(C)C(CN)CO 4039938 [1,1,0,0,0,0|1,0,1]=4 53 B7R0.15 CCC(NC)C(N)=O 4029111 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.15 CCC(OC)C(=O)O 4020880 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.15 CNC(CO)C(C)C 4044773 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.41 CCC(CC)C(N)C(=O)O 4040457 [0,2,0,0,0,0|1,0,0]=3 57 B7R1.2 CC1CNC(=O)C1 4026755 [1,0,0,1,0,0|2,0,0]=4 58 B7R1.2 CC1COC(=O)N1 4045335 [1,0,0,1,0,0|2,0,0]=4 59 B7R1.20 CC(=O)CC1CC1 4002838 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.4 NC1CCNC1=O 4110613 [1,0,0,1,0,0|1,0,0]=3 61 B7R1.4 N[C@H]1COC[C@@H]1O 4034126 [1,0,0,1,0,0|0,0,1]=3 62 B9R1.41 C[C@@H]1OCC[C@H]1C(=O)O 4085092 [0,1,0,1,0,0|1,0,0]=3 63 B9R1.165 CC(N)(C(=O)O)C1CC1 4035474 [0,1,0,1,0,0|1,0,0]=3 64 B9R2.143 O=C(O)C1CC12CC2 4012322 [0,0,0,2,0,0|2,0,0]=4 65 B7R0.6 CC(C)NCC(=O)O 4028411 [1,0,0,0,0,1|1,0,0]=3 66 B7R0.6 CC(C)OCC(=O)O 4020858 [1,0,0,0,0,1|1,0,0]=3 67 B7R0.6 CC(C)SCC(=O)O 4028613 [1,0,0,0,0,1|1,0,0]=3