0 B6R0.4 CC(=O)\C=C\OC AB00959 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CC(C)N=C=O AB00193 [1,0,0,0,0,0|1,0,1]=3 2 B7R0.4 CC(C)CCN=C=O AB54602 [0,1,0,0,0,0|0,0,3]=4 3 B7R0.5 CC(C)C(=O)CC#N AB22304 [0,1,0,0,0,0|1,0,2]=4 4 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,1,0,0,0,0|2,0,1]=4 5 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [0,1,0,0,0,0|1,0,0]=2 6 B7R0.6 CN(C)\C=C\[N+](=O)[O-] AB02125 [0,1,0,0,0,0|2,0,0]=3 7 B7R0.8 CC(C)(C)CN=C=O AB55247 [0,1,0,0,0,0|1,0,2]=4 8 B7R1.2 C1C(CNC1=O)N PB17844 [0,0,0,1,0,0|2,0,1]=4 9 B7R1.2 C1[C@@H](CNC1=O)O PB23182 [0,0,0,1,0,0|2,0,1]=4 10 B7R1.2 C1[C@H](CNC1=O)O AB05836 [0,0,0,1,0,0|2,0,1]=4 11 B7R1.2 C1[C@H](CNC1=O)S PB29198 [0,0,0,1,0,0|2,0,1]=4 12 B7R1.2 CC1=NC(=O)N=C1 AB05017 [0,0,0,1,0,0|2,0,1]=4 13 B7R1.2 CN1CCC(=O)C1 PB26542 [0,0,0,1,0,0|1,0,2]=4 14 B7R1.2 Cc1ccc(o1)Br AB64979 [0,0,0,1,0,0|2,0,1]=4 15 B7R1.2 Cc1ccn(n1)C PB27396 [0,0,0,1,0,0|3,0,0]=4 16 B7R1.2 Cn1ccc(c1)Br AB63663 [0,0,0,1,0,0|2,0,1]=4 17 B7R1.2 Cn1ccc(n1)Br PB19136 [0,0,0,1,0,0|3,0,0]=4 18 B7R1.2 Cn1ccc(n1)I PB26365 [0,0,0,1,0,0|3,0,0]=4 19 B7R1.2 Cn1ccc(n1)N PB12171 [0,0,0,1,0,0|3,0,0]=4 20 B7R1.3 Cc1cccnn1 PB33649 [0,0,0,1,0,0|2,0,1]=4 21 B7R1.7 C1CC1CN=C=O AB71485 [0,0,0,1,0,0|1,0,2]=4 22 B4R0.1 CC(=O)C=O AB00820 [2,0,0,0,0,0|1,0,1]=4 23 B4R0.2 C=CCCBr AB00123 [2,0,0,0,0,0|1,0,1]=4 24 B4R0.2 C=CCCN AB14698 [2,0,0,0,0,0|1,0,1]=4 25 B4R0.2 C=CCCO AB00288 [2,0,0,0,0,0|1,0,1]=4 26 B6R0.2 CC(C)CC(=N)N AB60903 [1,1,0,0,0,0|1,0,1]=4 27 B6R0.2 CC(C)CC(=S)N AB52630 [1,1,0,0,0,0|0,1,1]=4 28 B6R0.2 CC(C)O[N+](=O)[O-] AB00827 [1,1,0,0,0,0|2,0,0]=4 29 B6R0.3 CC(C)C(=N)NN AB56371 [1,1,0,0,0,0|2,0,0]=4 30 B6R0.3 CC(C)C(=O)NN PB30560 [1,1,0,0,0,0|2,0,0]=4 31 B6R0.5 CC(C)(C)N=C=O AB00190 [1,1,0,0,0,0|1,0,1]=4 32 B8R0.5 C\C(=C/OC)\C=[N+](C)C AB72235 [0,2,0,0,0,0|1,0,1]=4 33 B8R0.7 CCO\C=C\C=[N+](C)C AB72038 [0,2,0,0,0,0|1,0,1]=4 34 B8R0.28 CN(C)\C=C\C=[N+](C)C AB52496 [0,2,0,0,0,0|2,0,0]=4 35 B8R0.29 B(\C=C\C(C)(C)C)(O)O AB08072 [0,2,0,0,0,0|1,0,1]=4 36 B6R1.2 C1C=CCC1N CB10532 [1,0,0,1,0,0|1,0,1]=4 37 B6R1.2 CC1=CN=CC1 PB12076 [1,0,0,1,0,0|1,0,1]=4 38 B6R1.2 CC1=NC=CC1 AB12705 [1,0,0,1,0,0|1,0,1]=4 39 B6R1.2 Cn1cccn1 PB33818 [1,0,0,1,0,0|2,0,0]=4 40 B6R1.3 C1CC1CC=O AB51242 [1,0,0,1,0,0|0,0,1]=3 41 B6R1.3 C1CC1N=C=O AB10805 [1,0,0,1,0,0|1,0,1]=4 42 B6R1.3 C1CC1\C=C\Br AB76480 [1,0,0,1,0,0|1,0,0]=3 43 B6R1.5 C1C(CC1=O)Br PB30412 [1,0,0,1,0,0|1,0,1]=4 44 B6R1.5 C1C(CC1=O)F PB36975 [1,0,0,1,0,0|1,0,1]=4 45 B6R1.5 C1C(CC1=O)N PB20766 [1,0,0,1,0,0|1,0,1]=4 46 B6R1.1 C1CNCC=C1 PB15670 [1,0,0,1,0,0|1,0,1]=4 47 B8R1.1 C1=C(N=CC1Cl)C=O PB27576 [0,1,0,1,0,0|1,0,1]=4 48 B8R1.1 C1=NC(=NC1I)C=O AB60579 [0,1,0,1,0,0|2,0,0]=4 49 B8R1.1 C1C(CNC1=O)CN PB10686 [0,1,0,1,0,0|1,0,1]=4 50 B8R1.1 C1C(CNC1=O)CO PB26709 [0,1,0,1,0,0|1,0,1]=4 51 B8R1.1 C1[C@@H](CNC1=O)CN PB39244 [0,1,0,1,0,0|1,0,1]=4 52 B8R1.1 C1[C@@H](COC1=O)CF MB10069 [0,1,0,1,0,0|1,0,1]=4 53 B8R1.1 C1[C@H](CNC1=O)CN PB37026 [0,1,0,1,0,0|1,0,1]=4 54 B8R1.1 C1[C@H](COC1=O)CF MB19704 [0,1,0,1,0,0|1,0,1]=4 55 B8R1.1 CC1=CN=C(C1)C=O AB43814 [0,1,0,1,0,0|0,0,1]=3 56 B8R1.1 CC1=NC(=CC1)C=O AB43978 [0,1,0,1,0,0|1,0,1]=4 57 B8R1.1 CC1=NC(=NC1)C=O AB22828 [0,1,0,1,0,0|1,0,1]=4 58 B8R1.1 CC1=NN=C(C1)C=O AB49641 [0,1,0,1,0,0|1,0,1]=4 59 B8R1.1 Cc1[nH]c(cn1)C=O AB05024 [0,1,0,1,0,0|1,0,1]=4 60 B8R1.1 Cc1cc(on1)C=O CB11269 [0,1,0,1,0,0|1,0,1]=4 61 B8R1.1 Cc1ccc(s1)C=O AB00417 [0,1,0,1,0,0|1,0,1]=4 62 B8R1.1 Cc1cnc(s1)C=O AB43202 [0,1,0,1,0,0|1,0,1]=4 63 B8R1.1 Cc1coc(n1)C=O PB28183 [0,1,0,1,0,0|1,0,1]=4 64 B8R1.1 Cc1csc(n1)C=O PB14084 [0,1,0,1,0,0|1,0,1]=4 65 B8R1.1 Cc1nc(co1)C=O AB13940 [0,1,0,1,0,0|1,0,1]=4 66 B8R1.1 Cc1nc(cs1)C=O AB25415 [0,1,0,1,0,0|1,0,1]=4 67 B8R1.1 Cc1ncc(o1)C=O AB27658 [0,1,0,1,0,0|1,0,1]=4 68 B8R1.1 Cc1ncc(s1)C=O CB11336 [0,1,0,1,0,0|1,0,1]=4 69 B8R1.1 Cn1cc(cn1)C=O PB23185 [0,1,0,1,0,0|1,0,1]=4 70 B8R1.1 Cn1cc(nc1)C=O PB24797 [0,1,0,1,0,0|1,0,1]=4 71 B8R1.1 Cn1cc(nn1)C=O AB57105 [0,1,0,1,0,0|2,0,0]=4 72 B8R1.1 Cn1ccc(n1)C=O AB14508 [0,1,0,1,0,0|2,0,0]=4 73 B8R1.4 C1C(=CC=NC1=O)Br PB17828 [0,1,0,1,0,0|1,0,1]=4 74 B8R1.4 CC1CC(=O)CCN1 PB18889 [0,1,0,1,0,0|0,0,2]=4 75 B8R1.4 CC1CC(=O)CCO1 PB18115 [0,1,0,1,0,0|0,0,2]=4 76 B8R1.4 C[C@@H]1CC(=O)CCO1 PB35061 [0,1,0,1,0,0|0,0,2]=4 77 B8R1.4 C[C@H]1CC(=O)CCO1 PB15186 [0,1,0,1,0,0|0,0,2]=4 78 B8R1.4 Cc1cc[nH]c(=O)n1 PB19074 [0,1,0,1,0,0|1,0,1]=4 79 B8R1.18 CC1C(=O)NC(=O)O1 AB26261 [0,1,0,1,0,0|2,0,0]=4 80 B8R1.51 CC1(COC(=O)N1)C PB29297 [0,1,0,1,0,0|1,0,1]=4 81 B8R1.3 CC1CNC(=O)CN1 AB37204 [0,1,0,1,0,0|1,0,1]=4 82 B8R1.3 CC1CNC(=O)CO1 AB71787 [0,1,0,1,0,0|1,0,1]=4 83 B8R1.3 C[C@@H]1CNC(=O)CN1 AB37209 [0,1,0,1,0,0|1,0,1]=4 84 B8R1.3 C[C@H]1CNC(=O)CN1 AB37206 [0,1,0,1,0,0|1,0,1]=4 85 B8R1.3 Cc1ccc(=O)[nH]n1 PB21643 [0,1,0,1,0,0|1,0,1]=4 86 B8R1.7 CC(c1ccno1)N AB27932 [0,1,0,1,0,0|1,0,1]=4 87 B8R1.7 CC(c1ccoc1)N AB27902 [0,1,0,1,0,0|1,0,1]=4 88 B8R1.7 CC(c1ccoc1)N AB66830 [0,1,0,1,0,0|1,0,1]=4 89 B8R1.7 CC(c1cscn1)N AB27900 [0,1,0,1,0,0|2,0,0]=4 90 B8R1.7 CC(c1nccs1)N AB12719 [0,1,0,1,0,0|1,1,0]=4 91 B8R1.7 C[C@@H](c1nccs1)N AB66719 [0,1,0,1,0,0|1,1,0]=4 92 B8R1.7 C[C@H](c1nccs1)N AB68275 [0,1,0,1,0,0|1,1,0]=4 93 B8R1.35 B(\C=C\C1CC1)(O)O AB23138 [0,1,0,1,0,0|1,0,1]=4 94 B8R1.23 CC1CC(C1)C(=O)O PB21154 [0,1,0,1,0,0|0,0,2]=4 95 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O PB24101 [0,1,0,1,0,0|0,0,2]=4 96 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O PB24098 [0,1,0,1,0,0|0,0,2]=4 97 B8R1.77 CC1(CC1C(=O)O)C AB21127 [0,1,0,1,0,0|0,0,2]=4