0 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.6 CC(=O)CNC(=O)C AB02398 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(=O)NCC(=O)O AB00351 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.4 CC(=O)\C=C\OC AB00959 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.9 B(\C=C\C(=O)OC)(O)O AB23136 [0,1,0,0,0,0|1,0,1]=3 6 B8R0.23 CC(CC(=O)C)C(=O)O PB27433 [0,1,0,0,0,0|1,0,2]=4 7 B8R1.3 Cc1ccc(=O)[nH]n1 PB21643 [0,0,0,1,0,0|3,0,0]=4 8 B8R1.3 Cc1ccc(cn1)O PB30543 [0,0,0,1,0,0|3,0,0]=4 9 B8R1.3 Cc1ccc(nc1)O AB13138 [0,0,0,1,0,0|3,0,0]=4 10 B8R1.3 c1c(ncc(n1)O)O AB44015 [0,0,0,1,0,0|3,0,0]=4 11 B8R1.3 c1cc(ncc1Br)O AB05097 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.3 c1cc(ncc1I)O AB05112 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.3 c1cc(ncc1N)O AB15078 [0,0,0,1,0,0|3,0,0]=4 14 B8R1.3 c1cc(ncc1O)Br PB15771 [0,0,0,1,0,0|3,0,0]=4 15 B8R1.3 c1cc(ncc1O)Cl PB32188 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.3 c1cc(ncc1O)F AB08123 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.3 c1cc(ncc1O)I AB50021 [0,0,0,1,0,0|3,0,0]=4 18 B8R1.3 c1cc(ncc1O)N AB15563 [0,0,0,1,0,0|3,0,0]=4 19 B8R1.3 c1cc(nnc1O)Cl PB29050 [0,0,0,1,0,0|3,0,0]=4 20 B8R1.23 C1C(CC1=O)C(=O)O PB20916 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.23 C1[C@@H](NC1=O)C(=O)O PB27000 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.23 C1[C@H](NC1=O)C(=O)O PB21715 [0,0,0,1,0,0|1,0,2]=4 23 B5R0.1 CC(=O)\C=N\O AB00206 [2,0,0,0,0,0|2,0,0]=4 24 B9R0.7 C(C(=O)O)NC(=O)C(=O)O AB07678 [0,1,0,0,0,1|0,0,1]=3 25 B9R0.42 CC(C(=O)O)NC(=O)OC AB63726 [0,2,0,0,0,0|1,0,1]=4 26 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)N AB04906 [0,2,0,0,0,0|0,0,2]=4 27 B9R0.11 C[C@](CC(=O)O)(C(=O)O)N AB03942 [0,2,0,0,0,0|0,0,2]=4 28 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O AB14268 [0,2,0,0,0,0|0,0,2]=4 29 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O AB31283 [0,2,0,0,0,0|0,0,2]=4 30 B7R1.2 Cc1ccc(o1)Br AB64979 [1,0,0,1,0,0|2,0,0]=4 31 B7R1.2 Cc1cnc(o1)O AB53086 [1,0,0,1,0,0|2,0,0]=4 32 B7R1.3 c1cc(nnc1)O PB32258 [1,0,0,1,0,0|2,0,0]=4 33 B9R1.35 C1=NC(=O)N=C1C(=O)O AB09197 [0,0,0,1,0,1|1,0,0]=3 34 B9R1.35 C1C=C(N=C1Br)C(=O)O MB19809 [0,0,0,1,0,1|2,0,0]=4 35 B9R1.35 C1CC(=O)C=C1C(=O)O CB11482 [0,0,0,1,0,1|1,0,1]=4 36 B9R1.35 CC(=O)c1ccc(o1)Br AB25597 [0,0,0,1,0,1|2,0,0]=4 37 B9R1.35 CC(=O)c1cnc(o1)N AB54806 [0,0,0,1,0,1|2,0,0]=4 38 B9R1.35 Cc1[nH]c(cn1)C(=O)O AB05025 [0,0,0,1,0,1|2,0,0]=4 39 B9R1.35 Cc1cc(cs1)C(=O)O PB14265 [0,0,0,1,0,1|2,0,0]=4 40 B9R1.35 Cc1cc(sc1)C(=O)O PB14117 [0,0,0,1,0,1|2,0,0]=4 41 B9R1.35 Cc1ccc(s1)C(=O)O AB00425 [0,0,0,1,0,1|1,1,0]=4 42 B9R1.35 Cc1cnc(o1)C(=O)O AB53258 [0,0,0,1,0,1|1,0,0]=3 43 B9R1.35 Cc1cnc(s1)C(=O)O AB43204 [0,0,0,1,0,1|1,1,0]=4 44 B9R1.35 Cc1coc(n1)C(=O)O PB31618 [0,0,0,1,0,1|2,0,0]=4 45 B9R1.35 Cc1csc(n1)C(=O)O PB26270 [0,0,0,1,0,1|2,0,0]=4 46 B9R1.35 Cc1nc(co1)C(=O)O AB05124 [0,0,0,1,0,1|2,0,0]=4 47 B9R1.35 Cc1nc(cs1)C(=O)O AB14027 [0,0,0,1,0,1|2,0,0]=4 48 B9R1.35 Cc1ncc(s1)C(=O)O PB12949 [0,0,0,1,0,1|1,1,0]=4 49 B9R1.35 c1([nH]c(nn1)O)C(=O)O AB30461 [0,0,0,1,0,1|2,0,0]=4 50 B9R1.35 c1c(coc1Br)C(=O)O AB45895 [0,0,0,1,0,1|2,0,0]=4 51 B9R1.35 c1c(coc1C(=O)O)Br AB03318 [0,0,0,1,0,1|2,0,0]=4 52 B9R1.35 c1c(csc1Br)C(=O)O PB20302 [0,0,0,1,0,1|2,0,0]=4 53 B9R1.35 c1c(csc1C(=O)O)Br PB29256 [0,0,0,1,0,1|2,0,0]=4 54 B9R1.35 c1c(csc1C(=O)O)Cl PB25964 [0,0,0,1,0,1|2,0,0]=4 55 B9R1.35 c1c(csc1Cl)C(=O)O PB17106 [0,0,0,1,0,1|2,0,0]=4 56 B9R1.35 c1c(csc1F)C(=O)O PB18609 [0,0,0,1,0,1|2,0,0]=4 57 B9R1.35 c1c(nc(o1)Br)C(=O)O PB14959 [0,0,0,1,0,1|2,0,0]=4 58 B9R1.35 c1c(nc(o1)C(=O)O)Br AB59761 [0,0,0,1,0,1|2,0,0]=4 59 B9R1.35 c1c(nc(o1)Cl)C(=O)O PB20528 [0,0,0,1,0,1|2,0,0]=4 60 B9R1.35 c1c(nc(o1)N)C(=O)O PB31410 [0,0,0,1,0,1|2,0,0]=4 61 B9R1.35 c1c(nc(s1)Br)C(=O)O AB20482 [0,0,0,1,0,1|2,0,0]=4 62 B9R1.35 c1c(nc(s1)C(=O)O)Br PB32743 [0,0,0,1,0,1|2,0,0]=4 63 B9R1.35 c1c(nc(s1)Cl)C(=O)O CB11341 [0,0,0,1,0,1|2,0,0]=4 64 B9R1.35 c1c(nc(s1)N)C(=O)O AB07466 [0,0,0,1,0,1|2,0,0]=4 65 B9R1.35 c1c(sc(n1)Br)C(=O)O PB12322 [0,0,0,1,0,1|1,1,0]=4 66 B9R1.35 c1c(sc(n1)C(=O)O)Br PB31583 [0,0,0,1,0,1|1,1,0]=4 67 B9R1.35 c1c(sc(n1)C(=O)O)Cl PB26550 [0,0,0,1,0,1|1,1,0]=4 68 B9R1.35 c1c(sc(n1)C(=O)O)N PB33442 [0,0,0,1,0,1|1,1,0]=4 69 B9R1.35 c1c(sc(n1)C(=O)O)N PB37974 [0,0,0,1,0,1|1,1,0]=4 70 B9R1.35 c1c(sc(n1)N)C(=O)O AB23200 [0,0,0,1,0,1|1,1,0]=4 71 B9R1.35 c1cc(sc1C(=O)O)Br PB21666 [0,0,0,1,0,1|1,1,0]=4 72 B9R1.35 c1cc(sc1C(=O)O)Cl PB12047 [0,0,0,1,0,1|1,1,0]=4 73 B9R1.35 c1cc(sc1C(=O)O)F PB22097 [0,0,0,1,0,1|1,1,0]=4 74 B9R1.35 c1cc(sc1C(=O)O)N MB07244 [0,0,0,1,0,1|1,1,0]=4 75 B9R1.1 COc1ccc(cn1)O CB10969 [0,1,0,1,0,0|2,0,0]=4 76 B9R1.1 c1cc(ncc1O)C=O AB59867 [0,1,0,1,0,0|2,0,0]=4 77 B9R1.69 Cc1cc(nnc1O)O PB15638 [0,1,0,1,0,0|2,0,0]=4 78 B9R1.69 c1c(c(cnc1O)O)Cl AB84006 [0,1,0,1,0,0|2,0,0]=4 79 B9R1.69 c1c(cnc(c1Cl)O)O AB71133 [0,1,0,1,0,0|2,0,0]=4 80 B9R1.69 c1cc(nc(c1Cl)O)O AB84078 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.69 c1cc(nc(c1O)Cl)O AB71131 [0,1,0,1,0,0|2,0,0]=4