0 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)NCC(=O)O AB00351 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.6 CN(C)\C=C\[N+](=O)[O-] AB02125 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.4 CC(=O)\C=C\OC AB00959 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.9 B(\C=C\C(=O)OC)(O)O AB23136 [0,1,0,0,0,0|3,0,0]=4 6 B8R0.29 B(\C=C\C(C)(C)C)(O)O AB08072 [0,1,0,0,0,0|1,0,1]=3 7 B8R1.3 CC1CNC(=O)CN1 AB37204 [0,0,0,1,0,0|2,0,1]=4 8 B8R1.3 CC1CNC(=O)CO1 AB71787 [0,0,0,1,0,0|2,0,1]=4 9 B8R1.3 C[C@@H]1CNC(=O)CN1 AB37209 [0,0,0,1,0,0|2,0,1]=4 10 B8R1.3 C[C@H]1CNC(=O)CN1 AB37206 [0,0,0,1,0,0|2,0,1]=4 11 B8R1.3 Cc1ccc(=O)[nH]n1 PB21643 [0,0,0,1,0,0|2,0,1]=4 12 B8R1.3 Cc1ccc(cn1)O PB30543 [0,0,0,1,0,0|2,0,1]=4 13 B8R1.3 Cc1ccc(nc1)O AB13138 [0,0,0,1,0,0|1,0,2]=4 14 B8R1.23 C1C(CC1Cl)C(=O)O PB13057 [0,0,0,1,0,0|1,0,2]=4 15 B8R1.23 C1C(CC1F)C(=O)O PB20399 [0,0,0,1,0,0|1,0,2]=4 16 B8R1.23 C1C(CC1O)C(=O)O PB26416 [0,0,0,1,0,0|1,0,2]=4 17 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N PB12385 [0,0,0,1,0,0|1,0,2]=4 18 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N PB25257 [0,0,0,1,0,0|1,0,2]=4 19 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O PB34748 [0,0,0,1,0,0|1,0,2]=4 20 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N PB21941 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N PB31884 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.23 CC1CC(C1)C(=O)O PB21154 [0,0,0,1,0,0|0,0,2]=3 23 B8R1.23 CN1CC(C1)C(=O)O PB25405 [0,0,0,1,0,0|1,0,2]=4 24 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O PB24101 [0,0,0,1,0,0|0,0,2]=3 25 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O PB24098 [0,0,0,1,0,0|0,0,2]=3 26 B8R1.35 B(\C=C\C1CC1)(O)O AB23138 [0,0,0,1,0,0|1,0,1]=3 27 B8R1.51 CC1(COC(=O)N1)C PB29297 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.77 CC1(CC1C(=O)O)C AB21127 [0,0,0,1,0,0|0,0,2]=3 29 B6R0.2 B(C=C(C)C)(O)O AB08065 [0,0,0,0,1,0|1,0,2]=4 30 B6R0.2 B(CC(C)C)(O)O AB03722 [0,0,0,0,1,0|1,0,2]=4 31 B6R0.2 CC(C)CC(=N)N AB60903 [0,0,0,0,1,0|2,0,1]=4 32 B6R0.2 CC(C)CC(=S)N AB52630 [0,0,0,0,1,0|1,1,1]=4 33 B6R0.2 CC(C)O[N+](=O)[O-] AB00827 [0,0,0,0,1,0|2,0,1]=4 34 B8R0.28 CC(=NOCC(=O)O)C AB13789 [0,0,0,0,0,1|1,0,2]=4 35 B5R0.1 B(\C=C\C)(O)O AB11274 [2,0,0,0,0,0|1,0,1]=4 36 B5R0.1 CC(C)N=C=O AB00193 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.2 CCC(CC(=O)O)N AB01525 [1,1,0,0,0,0|0,0,2]=4 38 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.4 B(\C=C\CCC)(O)O AB08112 [1,1,0,0,0,0|1,0,1]=4 40 B7R0.4 B(\C=C\COC)(O)O AB17382 [1,1,0,0,0,0|1,0,1]=4 41 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [1,1,0,0,0,0|0,0,2]=4 42 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [1,1,0,0,0,0|0,0,2]=4 43 B7R0.5 CCOC(=O)C(=O)N AB00911 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.9 CC(C)(C)OC(=O)N PB11584 [0,1,0,0,1,0|2,0,0]=4 45 B7R0.16 CC(C)[C@@H](C(=O)O)N AB02570 [0,1,0,0,1,0|0,0,1]=3 46 B7R0.16 CC(C)[C@H](C(=O)O)N AB02568 [0,1,0,0,1,0|0,0,1]=3 47 B9R0.7 CC(C)CC[C@@H](C(=O)O)N AB15913 [0,1,0,0,0,1|0,0,2]=4 48 B9R0.7 CC(C)CC[C@H](C(=O)O)N AB29542 [0,1,0,0,0,1|0,0,2]=4 49 B9R0.11 CC(C)C[C@@](C)(C(=O)O)N AB09832 [0,2,0,0,0,0|0,0,2]=4 50 B9R0.11 CC(C)C[C@](C)(C(=O)O)N AB48913 [0,2,0,0,0,0|0,0,2]=4 51 B9R0.39 CC(C)CC(CN)C(=O)O AB35728 [0,2,0,0,0,0|0,0,2]=4 52 B9R0.39 CC(C)C[C@@H](CN)C(=O)O AB35730 [0,2,0,0,0,0|0,0,2]=4 53 B9R0.39 CC(C)C[C@H](CN)C(=O)O AB35733 [0,2,0,0,0,0|0,0,2]=4 54 B9R0.57 CC(C)(C)C[C@@H](C(=O)O)N AB02684 [0,2,0,0,0,0|0,0,2]=4 55 B9R0.57 CC(C)(C)C[C@H](C(=O)O)N AB01734 [0,2,0,0,0,0|0,0,2]=4 56 B7R1.2 Cc1ccc(o1)Br AB64979 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.3 C1COC(=O)CN1 AB71646 [1,0,0,1,0,0|1,0,1]=4 58 B7R1.18 C1CN(C1)C(=O)O AB16585 [1,0,0,1,0,0|1,0,1]=4 59 B7R1.18 C1CNC1C(=O)O PB12060 [1,0,0,1,0,0|1,0,1]=4 60 B7R1.18 C1CN[C@H]1C(=O)O PB29123 [1,0,0,1,0,0|1,0,1]=4 61 B7R1.18 C1COC1C(=O)O PB26385 [1,0,0,1,0,0|1,0,1]=4 62 B7R1.20 C1CC1CC(=O)O PB21648 [1,0,0,1,0,0|0,0,2]=4 63 B9R1.35 C1=C(N=CC1N)C(=O)O AB43641 [0,0,0,1,0,1|1,0,1]=4 64 B9R1.35 C1=NC(=NC1N)C(=O)O AB07902 [0,0,0,1,0,1|2,0,0]=4 65 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O MB00931 [0,0,0,1,0,1|1,0,0]=3 66 B9R1.35 CC(C)c1cnc(o1)Cl AB68315 [0,0,0,1,0,1|1,0,0]=3 67 B9R1.35 CC(C)c1cnc(o1)N AB64703 [0,0,0,1,0,1|1,0,0]=3 68 B9R1.35 CC(C)c1coc(n1)Br AB68314 [0,0,0,1,0,1|2,0,0]=4 69 B9R1.35 CC(C)c1coc(n1)Cl AB68311 [0,0,0,1,0,1|2,0,0]=4 70 B9R1.35 CC(C)c1coc(n1)N AB68299 [0,0,0,1,0,1|2,0,0]=4 71 B9R1.35 CC(C)c1nc(=O)[nH]o1 AB25066 [0,0,0,1,0,1|2,0,0]=4 72 B9R1.35 CC(C)c1nc(cs1)Br MB04003 [0,0,0,1,0,1|2,0,0]=4 73 B9R1.35 CC(C)c1ncc(s1)Br MB09628 [0,0,0,1,0,1|1,1,0]=4 74 B9R1.35 CC(C)c1nnc(o1)N PB17590 [0,0,0,1,0,1|2,0,0]=4 75 B9R1.35 CC1=NN=C(C1)C(=O)O PB13019 [0,0,0,1,0,1|1,0,1]=4 76 B9R1.35 C[C@@H]1C[C@@H](NC1)C(=O)O AB31640 [0,0,0,1,0,1|0,0,2]=4 77 B9R1.35 C[C@H]1C[C@H](NC1)C(=O)O AB42905 [0,0,0,1,0,1|0,0,2]=4 78 B9R1.35 Cc1[nH]c(cn1)C(=O)O AB05025 [0,0,0,1,0,1|1,0,1]=4 79 B9R1.35 Cc1[nH]cc(n1)C(C)C AB24901 [0,0,0,1,0,1|2,0,0]=4 80 B9R1.35 Cc1cc(cs1)C(=O)O PB14265 [0,0,0,1,0,1|0,0,2]=4 81 B9R1.35 Cc1cc(sc1)C(=O)O PB14117 [0,0,0,1,0,1|0,0,2]=4 82 B9R1.35 Cc1ccc(s1)C(=O)O AB00425 [0,0,0,1,0,1|1,0,1]=4 83 B9R1.35 Cc1cnc(o1)C(=O)O AB53258 [0,0,0,1,0,1|1,0,1]=4 84 B9R1.35 Cc1cnc(s1)C(=O)O AB43204 [0,0,0,1,0,1|1,0,1]=4 85 B9R1.35 Cc1coc(n1)C(=O)O PB31618 [0,0,0,1,0,1|1,0,1]=4 86 B9R1.35 Cc1csc(n1)C(=O)O PB26270 [0,0,0,1,0,1|1,0,1]=4 87 B9R1.35 Cc1nc(co1)C(=O)O AB05124 [0,0,0,1,0,1|1,0,1]=4 88 B9R1.35 Cc1nc(cs1)C(=O)O AB14027 [0,0,0,1,0,1|1,0,1]=4 89 B9R1.35 Cc1ncc(s1)C(=O)O PB12949 [0,0,0,1,0,1|1,0,1]=4 90 B9R1.35 Cn1cc(cn1)C(=O)O PB27447 [0,0,0,1,0,1|1,0,1]=4 91 B9R1.35 Cn1cc(nc1)C(=O)O PB21172 [0,0,0,1,0,1|1,0,1]=4 92 B9R1.35 Cn1ccc(n1)C(=O)O PB29090 [0,0,0,1,0,1|2,0,0]=4 93 B9R1.10 CC1(OCC(=O)CO1)C MB01392 [0,1,0,1,0,0|1,0,1]=4 94 B9R1.69 Cc1ccc(nc1C)O AB54521 [0,1,0,1,0,0|1,0,1]=4 95 B9R1.95 C1C(CC1C(=O)O)CN PB35806 [0,1,0,1,0,0|0,0,2]=4 96 B9R1.95 C1C(CC1C(=O)O)CO PB10714 [0,1,0,1,0,0|0,0,2]=4 97 B9R1.95 COC1CC(C1)C(=O)O PB16064 [0,1,0,1,0,0|0,0,2]=4 98 B9R1.95 CO[C@H]1C[C@@H](C1)C(=O)O PB37294 [0,1,0,1,0,0|0,0,2]=4 99 B9R1.95 CO[C@H]1C[C@H](C1)C(=O)O PB16996 [0,1,0,1,0,0|0,0,2]=4 100 B9R1.112 C1CC1C[C@@H](C(=O)O)N AB16716 [0,1,0,1,0,0|0,0,2]=4 101 B9R1.137 C1CC1C(CC(=O)O)N AB10167 [0,1,0,1,0,0|0,0,2]=4 102 B9R1.137 C1CC1[C@@H](CC(=O)O)N AB36095 [0,1,0,1,0,0|0,0,2]=4 103 B9R1.137 C1CC1[C@H](CC(=O)O)N AB23543 [0,1,0,1,0,0|0,0,2]=4 104 B9R1.164 CC1(CC(=C1)C(=O)O)C PB18244 [0,1,0,1,0,0|0,0,0]=2 105 B9R1.164 CC1(CC(C1)C(=O)O)C PB14266 [0,1,0,1,0,0|0,0,2]=4 106 B9R1.164 CC1(CC(C1)C(=O)O)O PB15169 [0,1,0,1,0,0|0,0,2]=4 107 B9R1.164 C[C@]1(C[C@@H](C1)C(=O)O)O PB36576 [0,1,0,1,0,0|0,0,2]=4 108 B9R1.164 C[C@]1(C[C@H](C1)C(=O)O)O PB35306 [0,1,0,1,0,0|0,0,2]=4 109 B9R2.143 C1CC12CC2C(=O)O PB20104 [0,0,0,2,0,0|0,0,2]=4 110 B5R0.5 B(C(C)C)(O)O AB08847 [0,0,0,0,2,0|1,0,1]=4 111 B5R0.5 CC(C(=O)N)N AB43014 [0,0,0,0,2,0|2,0,0]=4 112 B5R0.5 CC(C)C(=N)N AB07702 [0,0,0,0,2,0|2,0,0]=4 113 B5R0.5 CC(C)C(=S)N AB32169 [0,0,0,0,2,0|1,1,0]=4 114 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [0,0,0,0,2,0|1,0,0]=3 115 B5R0.5 C[C@@H](C(=O)O)N AB02601 [0,0,0,0,2,0|1,0,0]=3