0 B7R0.4 B(\C=C\CCC)(O)O AB08112 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.4 B(\C=C\COC)(O)O AB17382 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CCCCO[N+](=O)[O-] AB01790 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.4 CC(=O)\C=C\OC AB00959 [1,0,0,0,0,0|1,0,0]=2 4 B6R0.6 CCCNCCC AB02251 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.5 CCCC(CC(=O)O)N AB01975 [0,1,0,0,0,0|1,0,2]=4 6 B8R0.5 CCOC(=O)CC(=O)O AB01280 [0,1,0,0,0,0|2,0,1]=4 7 B8R0.5 CCOC(=O)CC(=O)[O-] AB01563 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.7 B(\C=C\CCCC)(O)O AB08038 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.7 CCO\C=C\C=[N+](C)C AB72038 [0,1,0,0,0,0|2,0,1]=4 10 B8R1.1 C1C(CNC1=O)CN PB10686 [0,0,0,1,0,0|2,0,1]=4 11 B8R1.1 C1C(CNC1=O)CO PB26709 [0,0,0,1,0,0|2,0,1]=4 12 B8R1.1 C1[C@@H](CNC1=O)CN PB39244 [0,0,0,1,0,0|2,0,1]=4 13 B8R1.1 C1[C@@H](COC1=O)CF MB10069 [0,0,0,1,0,0|2,0,1]=4 14 B8R1.1 C1[C@H](CNC1=O)CN PB37026 [0,0,0,1,0,0|2,0,1]=4 15 B8R1.1 C1[C@H](COC1=O)CF MB19704 [0,0,0,1,0,0|2,0,1]=4 16 B8R1.1 Cc1ccc(s1)CCl AB50993 [0,0,0,1,0,0|1,1,1]=4 17 B8R1.1 Cc1ccc(s1)CN AB07827 [0,0,0,1,0,0|1,1,1]=4 18 B8R1.4 C1CNC(=O)CC1N PB11631 [0,0,0,1,0,0|2,0,1]=4 19 B8R1.4 C1CNC(=O)C[C@@H]1O AB29511 [0,0,0,1,0,0|2,0,1]=4 20 B8R1.4 CC1CC(=O)CCN1 PB18889 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.4 CC1CC(=O)CCO1 PB18115 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.4 CC1CNCC(=O)N1 AB37299 [0,0,0,1,0,0|2,0,1]=4 23 B8R1.4 CN1CCCC(=O)C1 AB39316 [0,0,0,1,0,0|1,0,2]=4 24 B8R1.4 C[C@@H]1CC(=O)CCO1 PB35061 [0,0,0,1,0,0|1,0,2]=4 25 B8R1.4 C[C@@H]1CNCC(=O)N1 AB37303 [0,0,0,1,0,0|2,0,1]=4 26 B8R1.4 C[C@H]1CC(=O)CCO1 PB15186 [0,0,0,1,0,0|1,0,2]=4 27 B8R1.4 C[C@H]1CNCC(=O)N1 AB37302 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.7 B(C1=CCCC1)(O)O AB11270 [0,0,0,1,0,0|2,0,1]=4 29 B8R1.7 C1C=C(C=N1)C(=O)O MB01464 [0,0,0,1,0,0|2,0,1]=4 30 B8R1.7 C1C=C(N=N1)C(=O)N CB11465 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.7 C1C=C(N=N1)C(=O)O AB06191 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.7 C1C=C(N=N1)C(=O)O PB17100 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.7 C1CCC(C1)C(=O)O AB00138 [0,0,0,1,0,0|1,0,2]=4 34 B8R1.7 C1COC=C1C(=O)O PB26262 [0,0,0,1,0,0|2,0,0]=3 35 B8R1.7 C1C[C@@H](NC1)C(=O)N AB04106 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.7 C1C[C@@H](NC1)C(=O)O AB02582 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.7 C1C[C@H](NC1)C(=O)N AB00394 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.7 CC(=O)C1=CN=CC1 AB02749 [0,0,0,1,0,0|1,0,1]=3 39 B8R1.7 CC(=O)c1ccsc1 PB17033 [0,0,0,1,0,0|1,0,2]=4 40 B8R1.7 CC(=O)c1cocn1 AB73503 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.22 C1CC(=O)CCNC1 PB26051 [0,0,0,1,0,0|1,0,2]=4 42 B8R1.22 C1CC(=O)CCOC1 AB76453 [0,0,0,1,0,0|1,0,2]=4 43 B8R1.22 C1CNCC(=O)NC1 AB30280 [0,0,0,1,0,0|2,0,1]=4 44 B8R1.22 C1CNCCNC1=O AB07054 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.34 C1C(=C[N+](=O)[O-])CO1 PB22637 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.34 CC(=O)NC1CNC1 PB23547 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.34 CC(=O)SC1CNC1 PB19657 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.35 B(\C=C\C1CC1)(O)O AB23138 [0,0,0,1,0,0|2,0,1]=4 49 B5R0.1 CC(=O)\C=N\O AB00206 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.2 CCC(CC(=O)O)N AB01525 [1,1,0,0,0,0|1,0,1]=4 51 B7R0.2 C\C(=C/C(=O)OC)\N AB00926 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [1,1,0,0,0,0|1,0,0]=3 53 B7R0.3 CCO\C=C(/C)\C#N AB77030 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.3 COC(=O)CCCO AB65249 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [1,1,0,0,0,0|1,0,1]=4 56 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [1,1,0,0,0,0|1,0,1]=4 57 B7R0.5 CCOC(=O)C(=O)N AB00911 [1,1,0,0,0,0|2,0,0]=4 58 B7R0.6 CC(=O)CNC(=O)C AB02398 [1,1,0,0,0,0|1,0,1]=4 59 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [1,1,0,0,0,0|1,0,0]=3 60 B7R1.2 C1C(CNC1=O)N PB17844 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.2 C1[C@@H](CNC1=O)O PB23182 [1,0,0,1,0,0|2,0,0]=4 62 B7R1.2 C1[C@H](CNC1=O)O AB05836 [1,0,0,1,0,0|2,0,0]=4 63 B7R1.2 C1[C@H](CNC1=O)S PB29198 [1,0,0,1,0,0|2,0,0]=4 64 B7R1.2 CN1CCC(=O)C1 PB26542 [1,0,0,1,0,0|1,0,1]=4 65 B7R1.2 Cc1ccn(n1)C PB27396 [1,0,0,1,0,0|2,0,0]=4 66 B7R1.3 C1CC(=O)CNC1 AB27650 [1,0,0,1,0,0|1,0,1]=4 67 B7R1.3 C1CC(=O)CNC1 PB26241 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.3 C1CC(=O)COC1 PB27461 [1,0,0,1,0,0|1,0,1]=4 69 B7R1.3 C1CC(=O)CSC1 PB28980 [1,0,0,1,0,0|1,0,1]=4 70 B7R1.3 C1CNC(=O)CN1 PB23229 [1,0,0,1,0,0|2,0,0]=4 71 B7R1.3 C1CNCCC1=O PB32095 [1,0,0,1,0,0|1,0,1]=4 72 B7R1.3 C1COC(=O)CN1 AB71646 [1,0,0,1,0,0|2,0,0]=4 73 B7R1.3 C1COCC(=O)N1 PB29100 [1,0,0,1,0,0|2,0,0]=4 74 B7R1.3 C1COCC=C1I AB69543 [1,0,0,1,0,0|2,0,0]=4 75 B7R1.3 C1COCCC1=O PB24536 [1,0,0,1,0,0|1,0,1]=4 76 B7R1.3 C1CSCCC1=O PB25896 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.10 C1C(CC1=O)CBr PB27115 [1,0,0,1,0,0|1,0,1]=4 78 B7R1.10 C1C(CC1=O)CCl PB28331 [1,0,0,1,0,0|1,0,1]=4 79 B7R1.10 C1C(CC1=O)CN PB21511 [1,0,0,1,0,0|1,0,1]=4 80 B7R1.10 C1C(CC1=O)CO PB17805 [1,0,0,1,0,0|1,0,1]=4 81 B7R1.12 C[C@@H]1C[C@H]1C(=O)Cl CB11891 [1,0,0,1,0,0|1,0,1]=4 82 B7R1.18 C1CN(C1)C(=O)O AB16585 [1,0,0,1,0,0|2,0,0]=4 83 B7R1.20 C1CC1CC(=O)O PB21648 [1,0,0,1,0,0|1,0,1]=4 84 B7R1.1 C1C=C(C=N1)C=O AB15013 [1,0,0,1,0,0|1,0,1]=4 85 B7R1.1 C1C=C(N=N1)C=O AB25611 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.1 C1C=CCC1CBr AB76476 [1,0,0,1,0,0|1,0,1]=4 87 B7R1.1 C1C=CCC1CO PB12789 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.1 C1CC=C(C1)CBr PB30182 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.1 C1CCC(C1)C=O AB02400 [1,0,0,1,0,0|0,0,2]=4 90 B7R1.1 CCC1=CN=CC1 AB31265 [1,0,0,1,0,0|1,0,1]=4 91 B7R1.4 CC1=C(C=NC1)C PB27606 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.4 CC1C(=NC=N1)C AB09621 [1,0,0,1,0,0|2,0,0]=4 93 B7R1.6 C1CC(C1)CC=O AB49507 [1,0,0,1,0,0|0,0,2]=4 94 B7R1.6 COC=C1COC1 AB76192 [1,0,0,1,0,0|2,0,0]=4 95 B9R1.7 CCCC1=NN=C(C1)N AB53750 [0,1,0,1,0,0|2,0,0]=4 96 B9R1.7 Cc1[nH]c(cn1)CCN AB76713 [0,1,0,1,0,0|2,0,0]=4 97 B9R1.7 Cc1coc(n1)CNC AB70150 [0,1,0,1,0,0|2,0,0]=4 98 B9R1.7 Cc1csc(n1)CCN AB21609 [0,1,0,1,0,0|2,0,0]=4 99 B9R1.7 Cc1nc(cs1)CNC AB28276 [0,1,0,1,0,0|2,0,0]=4 100 B9R1.13 CC(=O)N[C@@H]1CCNC1 PB10078 [0,1,0,1,0,0|1,0,1]=4 101 B9R1.41 CC(=O)C1=NC=CC1N AB66021 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.41 CC(=O)c1nccn1C PB12530 [0,1,0,1,0,0|1,0,1]=4 103 B9R1.41 CC1=C(C=NC1)C(=O)C AB03448 [0,1,0,1,0,0|0,0,1]=3 104 B9R1.48 CC1CC(=O)NCCN1 PB15399 [0,1,0,1,0,0|1,0,1]=4 105 B9R1.53 CC(=O)NC1CC(C1)N PB34690 [0,1,0,1,0,0|1,0,1]=4 106 B9R1.2 C1C(=CC=NC1=O)CCl AB59907 [0,1,0,1,0,0|1,0,1]=4 107 B9R1.2 C1C(=CC=NC1=O)CN PB31062 [0,1,0,1,0,0|1,0,1]=4 108 B9R1.2 C1C(=CC=NC1=O)CO PB31863 [0,1,0,1,0,0|1,0,1]=4 109 B9R1.2 C1CNC(=O)CC1CN PB30164 [0,1,0,1,0,0|1,0,1]=4 110 B9R1.2 C1CNC(=O)CC1CO PB18227 [0,1,0,1,0,0|1,0,1]=4 111 B9R1.11 CNC(=O)C1=CN=NC1 MB11645 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.11 COC(=O)C1=CN=CC1 AB07842 [0,1,0,1,0,0|1,0,1]=4 113 B9R1.11 COC(=O)C1=CN=NC1 AB44633 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.11 COC(=O)C1=CN=NC1 PB24659 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.11 COC(=O)[C@@H]1CCCN1 AB16177 [0,1,0,1,0,0|1,0,1]=4 116 B9R1.79 COC(=O)C=C1COC1 PB34790 [0,1,0,1,0,0|1,0,0]=3 117 B9R1.23 CCn1cc(c(n1)C)N PB30766 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.35 C1CC(=O)C=C1C(=O)O CB11482 [0,1,0,1,0,0|1,0,1]=4 119 B9R1.35 CC(=O)N1CCC(C1)N PB28324 [0,1,0,1,0,0|1,0,1]=4 120 B9R1.35 CC(=O)N1CC[C@H](C1)O PB14774 [0,1,0,1,0,0|1,0,1]=4 121 B9R1.35 Cc1[nH]c(cn1)C(=O)C AB51549 [0,1,0,1,0,0|1,0,1]=4 122 B9R1.35 Cc1ccc(s1)C(=O)C AB01148 [0,1,0,1,0,0|0,0,2]=4