0 B5R0.2 NCCCCN T22213 [0,0,0,0,0,0|2,0,2]=4 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 C=CCNC(N)=S T0418 [0,1,0,0,0,0|1,1,0]=3 4 B6R0.4 CSCCC(=O)O T5285 [0,1,0,0,0,0|1,0,1]=3 5 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|1,0,1]=3 6 B6R0.4 O=CNCC(=O)O T4741 [0,1,0,0,0,0|2,0,0]=3 7 B6R1.1 c1cncnc1 T4809 [0,0,0,1,0,0|2,0,1]=4 8 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,1]=4 9 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,1]=4 10 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 11 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 12 B5R0.1 CCCC(=O)[O-] T1393 [1,1,0,0,0,0|0,0,1]=3 13 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4 14 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|1,0,1]=4 15 B5R0.1 C\C=C\C(=O)O T5301 [1,1,0,0,0,0|0,0,2]=4 16 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,0]=3 17 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|2,0,0]=4 18 B5R0.1 NOCC(=O)O T5880 [1,1,0,0,0,0|2,0,0]=4 19 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3 20 B5R0.3 O=CC(O)CO T4918 [1,1,0,0,0,0|1,0,0]=3 21 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|1,0,1]=4 22 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|1,0,1]=4 23 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,1]=4 24 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|0,0,2]=4 25 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|0,0,2]=4 26 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|0,0,2]=4 27 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|1,0,1]=4 28 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,1]=4 29 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,1]=4 30 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|1,0,1]=4 31 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,1]=4 32 B7R0.4 C\C=C\C=C\C(=O)O T8019 [0,2,0,0,0,0|0,0,2]=4 33 B7R0.4 C\C=C\C=C\C(=O)[O-] T4807 [0,2,0,0,0,0|0,0,2]=4 34 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|0,0,2]=4 35 B7R0.6 CC(=O)CCC(=O)O T5551 [0,2,0,0,0,0|0,0,1]=3 36 B7R0.6 CC(=O)NCC(=O)O T4822 [0,2,0,0,0,0|1,0,1]=4 37 B7R0.6 N=C(N)NCC(=O)O T4238 [0,2,0,0,0,0|2,0,0]=4 38 B7R0.6 O=C(O)CCC(=O)O T2719 [0,2,0,0,0,0|1,0,0]=3 39 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [0,2,0,0,0,0|2,0,0]=4 40 B7R0.6 O=C([O-])CCC(=O)[O-] T8073 [0,2,0,0,0,0|1,0,0]=3 41 B7R0.1 C=CCSSCC=C TN1576 [0,2,0,0,0,0|1,0,0]=3 42 B5R1.1 C1=CON=C1 T7500 [1,0,0,1,0,0|2,0,0]=4 43 B5R1.1 C1=C[CH-]C=C1 T20786 [1,0,0,1,0,0|0,0,2]=4 44 B7R1.2 O=C1C=CC(=O)N1 T4820 [0,1,0,1,0,0|1,0,1]=4 45 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,2]=4 46 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,0]=2 47 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 48 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 49 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4 50 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 51 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,1]=4