0 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.4 C#CCCC(=O)O T0580 [0,1,0,0,0,0|0,0,2]=3 2 B6R0.4 C#CCCC(=O)[O-] T13893 [0,1,0,0,0,0|0,0,2]=3 3 B6R0.4 CSCCC(=O)O T5285 [0,1,0,0,0,0|1,0,0]=2 4 B6R0.4 N=C(N)SCCN T7543 [0,1,0,0,0,0|3,0,0]=4 5 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|1,0,0]=2 6 B6R0.4 NC\C=C\C(=O)O T23414 [0,1,0,0,0,0|1,0,2]=4 7 B6R0.4 O=C(O)\C=C\CO T23473 [0,1,0,0,0,0|1,0,2]=4 8 B6R0.4 O=CNCC(=O)O T4741 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.6 CC\C=C/CCO T22295 [0,1,0,0,0,0|0,0,3]=4 10 B6R0.6 COCCCCO T7022 [0,1,0,0,0,0|0,0,2]=3 11 B6R0.6 ClCCNCCCl T0565 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.6 NCCCCCN T4895 [0,1,0,0,0,0|1,0,1]=3 13 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,0]=3 14 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,1]=4 15 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 16 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 17 B5R0.1 CCCC(=O)[O-] T1393 [1,1,0,0,0,0|0,0,0]=2 18 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,0]=3 19 B5R0.1 CCSC(=N)N T22761 [1,1,0,0,0,0|2,0,0]=4 20 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|1,0,0]=3 21 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,1]=3 22 B5R0.1 C\C=C\C(=O)O T5301 [1,1,0,0,0,0|0,0,2]=4 23 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,0]=3 24 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|2,0,0]=4 25 B5R0.1 NOCC(=O)O T5880 [1,1,0,0,0,0|2,0,0]=4 26 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,0]=2 27 B5R0.3 O=CC(O)CO T4918 [1,1,0,0,0,0|1,0,0]=3 28 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|1,0,1]=4 29 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|1,0,1]=4 30 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|0,0,2]=4 31 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|1,0,1]=4 32 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|1,0,0]=3 33 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|1,0,0]=3 34 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,0]=3 35 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|0,0,1]=3 36 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|0,0,0]=2 37 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|0,0,0]=2 38 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|0,0,0]=2 39 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|1,0,0]=3 40 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,0]=3 41 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,0]=3 42 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|1,0,0]=3 43 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,0]=3 44 B7R0.4 CCCCCC(C)N T0359 [0,2,0,0,0,0|1,0,1]=4 45 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|0,0,0]=2 46 B7R0.6 CC(=O)CCC(=O)O T5551 [0,2,0,0,0,0|0,0,1]=3 47 B7R0.6 CC(=O)NCC(=O)O T4822 [0,2,0,0,0,0|1,0,1]=4 48 B7R0.6 O=C(O)CCC(=O)O T2719 [0,2,0,0,0,0|1,0,1]=4 49 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [0,2,0,0,0,0|2,0,0]=4 50 B7R0.6 O=C([O-])CCC(=O)[O-] T8073 [0,2,0,0,0,0|1,0,1]=4 51 B7R0.8 C[P@@](=O)(O)CCCN T23368 [0,2,0,0,0,0|2,0,0]=4 52 B7R0.8 NCCCS(=O)(=O)O T0883 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.1 CSCCCN=C=S T7873 [0,2,0,0,0,0|0,1,1]=4 54 B7R0.1 NCCCNCCS TQ0133 [0,2,0,0,0,0|0,1,1]=4 55 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,1]=4 56 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,1]=4 57 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 58 B7R1.3 NN1CCCCC1 T0533 [0,1,0,1,0,0|1,0,1]=4 59 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,0]=2 60 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,2]=4 61 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,0]=3 62 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 63 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,0]=3 64 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 65 B7R1.14 O=S1(=O)CCCN1 T8615 [0,1,0,1,0,0|2,0,0]=4 66 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,0]=3