0 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,0,0,0|2,0,0]=2 1 B7R1.2 O=C1C=CC(=O)N1 T4820 [0,0,0,0,0,0|3,0,1]=4 2 B6R1.2 C[C-]1C=CC=C1 T20558 [1,0,0,0,0,0|1,0,2]=4 3 B6R1.2 Cn1ccnc1 T0575 [1,0,0,0,0,0|3,0,0]=4 4 B8R1.1 CC1=CC=C(C=O)O1 TCP2934 [0,1,0,0,0,0|2,0,1]=4 5 B8R1.1 NCC1=CC(=O)NO1 T20657 [0,1,0,0,0,0|1,0,0]=2 6 B8R1.18 C=C1CC(=O)OC1=O T5321 [0,1,0,0,0,0|3,0,0]=4 7 B8R1.18 CC1=CC(=O)C(C)O1 T22309 [0,1,0,0,0,0|0,0,0]=1 8 B8R1.18 CN1CC(=O)N=C1N T0496 [0,1,0,0,0,0|3,0,0]=4 9 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,0,0,0|3,0,0]=4 10 B8R1.18 NN1CC(=O)NC1=O T0668 [0,1,0,0,0,0|3,0,0]=4 11 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,0,1,0,0,0|1,0,2]=4 12 B6R0.2 CC(C)=CC(=O)O T5305 [0,0,1,0,0,0|2,0,0]=3 13 B6R0.2 CC(O)CC(=O)O T4947 [0,0,1,0,0,0|1,0,2]=4 14 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,0,1,0,0,0|1,0,2]=4 15 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,0,1,0,0,0|1,0,2]=4 16 B6R0.2 O=C(O)CC(=O)O T5291 [0,0,1,0,0,0|2,0,1]=4 17 B6R0.4 CSCCC(=O)O T5285 [0,0,1,0,0,0|3,0,0]=4 18 B6R0.4 O=CNCC(=O)O T4741 [0,0,1,0,0,0|3,0,0]=4 19 B8R1.3 Cc1cnc(C)cn1 T4801 [0,0,0,0,0,1|2,0,1]=4 20 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,1|3,0,0]=4 21 B5R0.1 CC(C)=CCO T4747 [1,0,1,0,0,0|0,0,2]=4 22 B5R0.1 CCCC(=O)[O-] T1393 [1,0,1,0,0,0|1,0,1]=4 23 B5R0.1 CCOC(N)=O T0051 [1,0,1,0,0,0|1,0,1]=4 24 B5R0.1 CNCC(=O)O T6975 [1,0,1,0,0,0|1,0,1]=4 25 B5R0.1 C\C=C\C(=O)O T5301 [1,0,1,0,0,0|0,0,0]=2 26 B5R0.1 NOCC(=O)O T5880 [1,0,1,0,0,0|2,0,0]=4 27 B5R0.3 CCC(C)C=O T5090 [1,0,1,0,0,0|1,0,1]=4 28 B5R1.1 C1=CON=C1 T7500 [2,0,0,0,0,0|1,0,0]=3 29 B5R1.1 C1=C[CH-]C=C1 T20786 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,1,0,0,0|1,0,1]=4 31 B7R0.6 CC(=O)CCC(=O)O T5551 [0,1,1,0,0,0|2,0,0]=4 32 B7R0.6 CC(=O)NCC(=O)O T4822 [0,1,1,0,0,0|2,0,0]=4 33 B7R1.4 C=C1CCOC1=O T5320 [1,1,0,0,0,0|1,0,1]=4 34 B9R1.69 CC1=CNC(=O)NC1=O TWO2759 [0,1,0,0,0,1|2,0,0]=4 35 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,0,0,1|0,0,1]=3 36 B9R1.37 CC1=C(O)C(=O)C(C)O1 T5547 [0,2,0,0,0,0|0,0,0]=2 37 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,2,0,0,0,0|2,0,0]=4 38 B5R0.5 CC(=O)C(=O)O T4804 [0,0,1,0,1,0|1,0,0]=3 39 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,0,1,0,1,0|1,0,1]=4 40 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,0,1,0,1,0|1,0,1]=4 41 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,0,1,0,1,0|1,0,1]=4 42 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,1,0,1,0|1,0,1]=4 43 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,0,1,0,1,0|1,0,1]=4 44 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,1,0,1,0|2,0,0]=4 45 B5R0.5 O=C(O)C(=O)O T5064 [0,0,1,0,1,0|2,0,0]=4