0 B7R0.4 C\C=C\C=C\C(=O)O T8019 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.4 C\C=C\C=C\C(=O)[O-] T4807 [0,0,0,0,0,0|0,0,1]=1 2 B6R0.4 CSCCC(=O)O T5285 [1,0,0,0,0,0|1,0,2]=4 3 B6R0.4 NC\C=C\C(=O)O T23414 [1,0,0,0,0,0|1,0,1]=3 4 B6R0.4 O=C(O)\C=C\CO T23473 [1,0,0,0,0,0|1,0,1]=3 5 B6R0.4 O=CNCC(=O)O T4741 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.6 CC\C=C/CCO T22295 [1,0,0,0,0,0|0,0,3]=4 7 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,1,0,0,0,0|1,0,2]=4 8 B8R0.28 C(SC(=N)N)=CC(=O)O T23556 [0,1,0,0,0,0|2,0,0]=3 9 B8R0.28 CC(=O)NCCC(=O)O T1373 [0,1,0,0,0,0|1,0,2]=4 10 B8R1.1 CC1=CC=C(C=O)O1 TCP2934 [0,0,0,1,0,0|2,0,0]=3 11 B8R1.4 Oc1cccc(O)n1 T4720 [0,0,0,1,0,0|2,0,0]=3 12 B8R1.7 O=C(O)C1=NC=NN1 T1371 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.7 O=C(O)c1ccco1 T5544 [0,0,0,1,0,0|1,0,0]=2 14 B8R1.7 O=C(O)c1ccoc1 T5277 [0,0,0,1,0,0|1,0,1]=3 15 B8R1.7 O=C(O)c1cnsc1 T4675 [0,0,0,1,0,0|2,0,1]=4 16 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|1,0,1]=4 17 B5R0.1 C\C=C\C(=O)O T5301 [2,0,0,0,0,0|0,0,0]=2 18 B7R0.5 CCCC(=O)C(=O)O T13484 [1,1,0,0,0,0|0,0,2]=4 19 B7R0.6 CC(=O)CCC(=O)O T5551 [1,1,0,0,0,0|0,0,2]=4 20 B7R0.6 CC(=O)NCC(=O)O T4822 [1,1,0,0,0,0|1,0,1]=4 21 B7R0.6 NC(=O)\C=C/C(=O)O T4905 [1,1,0,0,0,0|1,0,0]=3 22 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [1,1,0,0,0,0|1,0,0]=3 23 B7R0.6 O=C(O)\C=C\C(=O)O T2769 [1,1,0,0,0,0|1,0,0]=3 24 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [1,1,0,0,0,0|1,0,0]=3 25 B7R0.6 O=C([O-])\C=C\C(=O)[O-] T0001 [1,1,0,0,0,0|1,0,1]=4 26 B9R0.24 COC(=O)\C=C\C(=O)OC T0492 [0,2,0,0,0,0|1,0,0]=3 27 B9R0.2 CCCCC\C=C\C(=O)O T5261 [0,2,0,0,0,0|0,0,2]=4 28 B9R0.55 O=C(O)C\C=C\CC(=O)O T5246 [0,2,0,0,0,0|1,0,1]=4 29 B9R0.55 O=C(O)\C=C/C=C/C(=O)O T5588 [0,2,0,0,0,0|0,0,1]=3 30 B9R0.55 O=C(O)\C=C\C=C\C(=O)O T7154 [0,2,0,0,0,0|0,0,1]=3 31 B7R1.2 O=C1C=CC(=O)N1 T4820 [1,0,0,1,0,0|2,0,0]=4 32 B7R1.3 CC1=NC=CC=C1 T21323 [1,0,0,1,0,0|2,0,0]=4 33 B9R1.34 Cc1cc(O)cc(O)c1 T3748 [0,1,0,1,0,0|1,0,0]=3 34 B9R1.1 CCc1ccc(O)cc1 T5883 [0,1,0,1,0,0|1,0,1]=4 35 B9R1.1 COc1ccc(O)cc1 T0501 [0,1,0,1,0,0|2,0,0]=4 36 B9R1.1 O=Cc1ccc(O)cc1 T2S1814 [0,1,0,1,0,0|2,0,0]=4 37 B9R1.2 CNc1cccc(C)c1 T0557 [0,1,0,1,0,0|2,0,0]=4 38 B9R1.2 O=Cc1cccc(O)c1 T4778 [0,1,0,1,0,0|1,0,1]=4 39 B9R1.2 OCc1cccc(O)c1 T4760 [0,1,0,1,0,0|1,0,0]=3 40 B9R1.3 Cc1cccc(O)c1O T3742 [0,1,0,1,0,0|0,0,1]=3 41 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,1,0,0|1,0,0]=3 42 B9R1.3 OC1=CC=CC(O)=C1O T3749 [0,1,0,1,0,0|1,0,1]=4 43 B9R1.5 O=C1C=CC=CC=C1O T8087 [0,1,0,1,0,0|0,0,1]=3 44 B9R1.11 COC(=O)c1ccco1 T8022 [0,1,0,1,0,0|1,0,0]=3 45 B9R1.21 O=Cc1ccc(CO)o1 T2943 [0,1,0,1,0,0|1,0,1]=4 46 B9R1.6 CC(=O)c1ccccc1 T7446 [0,1,0,1,0,0|1,0,1]=4 47 B9R1.6 CC(=O)c1cnccn1 T5596 [0,1,0,1,0,0|2,0,0]=4 48 B9R1.6 NC(=O)C1=CC=CC=C1 T6780 [0,1,0,1,0,0|1,0,1]=4 49 B9R1.6 NC(=O)C1=CC=CC=N1 T6942 [0,1,0,1,0,0|1,0,1]=4 50 B9R1.6 NC(=O)C1=CC=NC=C1 T0552 [0,1,0,1,0,0|1,0,1]=4 51 B9R1.6 NC(=O)C1=CN=CC=C1 T0934 [0,1,0,1,0,0|1,0,1]=4 52 B9R1.6 NC(=O)c1cnccn1 T1426 [0,1,0,1,0,0|2,0,0]=4 53 B9R1.6 O=C(O)C1=CCCNC1 T7557 [0,1,0,1,0,0|0,0,2]=4 54 B9R1.6 O=C(O)C1=CCCNC1 TN1717 [0,1,0,1,0,0|0,0,2]=4 55 B9R1.6 O=C(O)C1=CCNCC1 T11684 [0,1,0,1,0,0|0,0,2]=4 56 B9R1.6 O=C(O)c1ccccc1 T0833 [0,1,0,1,0,0|0,0,1]=3 57 B9R1.6 O=C(O)c1ccccn1 T4850 [0,1,0,1,0,0|0,0,1]=3 58 B9R1.6 O=C(O)c1cccnc1 T0879 [0,1,0,1,0,0|0,0,1]=3 59 B9R1.6 O=C(O)c1ccncc1 Fr13756 [0,1,0,1,0,0|0,0,1]=3 60 B9R1.6 O=C(O)c1cnccn1 T0569 [0,1,0,1,0,0|1,0,0]=3 61 B9R1.6 O=C([O-])c1ccccc1 T8124 [0,1,0,1,0,0|0,0,2]=4 62 B9R1.6 O=C([O-])c1ccccn1 T4575 [0,1,0,1,0,0|0,0,2]=4 63 B9R1.69 Cc1ccc(N)c(N)c1 T7988 [0,1,0,1,0,0|2,0,0]=4 64 B9R1.69 Cc1ccc(O)c(O)c1 T4779 [0,1,0,1,0,0|1,0,0]=3 65 B9R1.69 NC1=C(O)C=C(F)C=C1 T1370 [0,1,0,1,0,0|2,0,0]=4