0 B5R0.1 B(CCC)(O)O AB08045 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 B(\C=C\C)(O)O AB11274 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.1 C#CCC(=O)O AB11673 [0,0,0,0,0,0|0,0,3]=3 3 B5R0.1 CC(=O)\C=N\O AB00206 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 B(CC)(O)O AB08033 [1,0,0,0,0,0|1,0,2]=4 5 B4R0.1 C#CC(=O)N MB03070 [1,0,0,0,0,0|1,0,2]=4 6 B4R0.1 C=C[N+](=O)[O-] CB10433 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CC(=O)C=O AB00820 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 CC(=O)NN AB00888 [1,0,0,0,0,0|3,0,0]=4 9 B4R0.1 CC(=O)NO AB01014 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 CCC(=N)N AB07703 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C\C=C(/C)\Br AB00105 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.2 C(=C\O)/C#N AB85343 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.2 C=CCCO AB00288 [1,0,0,0,0,0|0,0,3]=4 14 B6R0.1 CCNC(=O)C=C CB10170 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.1 CCOC(=N)CO AB60920 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 CCOC(=O)C#N PB24520 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 COC(=O)CC#C AB11822 [0,1,0,0,0,0|0,0,3]=4 18 B6R0.1 COC(=O)\C=C\N AB31601 [0,1,0,0,0,0|1,0,0]=2 19 B6R0.1 C\C(=C\OC)\C#N AB65880 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.2 B(C=C(C)C)(O)O AB08065 [0,1,0,0,0,0|1,0,1]=3 21 B6R0.2 CC(=O)NC(=N)N AB02893 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.3 B(\C(=C/C)\C)(O)O AB25207 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.3 C([C@H](C(=O)O)N)S AB02703 [0,1,0,0,0,0|1,0,2]=4 24 B6R0.3 CC(CN)C(=O)O AB00933 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.3 CCC(C(=O)O)N AB00928 [0,1,0,0,0,0|0,0,2]=3 26 B6R0.3 CCN(C)C(=O)Cl MB05193 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 COC(=O)C(=N)N AB50977 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.3 C[C@@H](CN)C(=O)O AB35706 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.3 C[C@H](CN)C(=O)O AB08204 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.4 C#CCCC(=O)O CB10019 [0,1,0,0,0,0|0,0,3]=4 31 B6R0.4 CC(=O)\C=C\OC AB00959 [0,1,0,0,0,0|1,0,0]=2 32 B6R1.2 C1=NC(=O)N=C1 AB01798 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.2 C1C=NC(=N1)Br AB11316 [0,0,0,1,0,0|3,0,0]=4 34 B6R1.2 C1C=NC(=N1)Cl AB11323 [0,0,0,1,0,0|3,0,0]=4 35 B6R1.2 C1C=NC(=N1)I AB04195 [0,0,0,1,0,0|3,0,0]=4 36 B6R1.2 C1C=NC(=N1)N AB07116 [0,0,0,1,0,0|3,0,0]=4 37 B6R1.2 C1C=NC(=N1)N AB29274 [0,0,0,1,0,0|3,0,0]=4 38 B6R1.2 C1C=NC(=N1)O AB52896 [0,0,0,1,0,0|2,0,0]=3 39 B6R1.2 C1C=NC(=N1)S AB00386 [0,0,0,1,0,0|2,1,0]=4 40 B6R1.2 C1CNCC1=O PB21807 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 C1COCC1=O PB17440 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.2 C1CONC1=O MB10654 [0,0,0,1,0,0|3,0,0]=4 43 B6R1.2 CC1=CCCO1 AB00300 [0,0,0,1,0,0|1,0,1]=3 44 B6R1.2 Cc1ccon1 AB01288 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.2 c1c(ocn1)Br AB68491 [0,0,0,1,0,0|2,0,1]=4 46 B6R1.2 c1c(ocn1)N MB10132 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.2 c1cc(oc1)Br AB04890 [0,0,0,1,0,0|1,0,1]=3 48 B6R1.2 c1cc(sc1)N AB08372 [0,0,0,1,0,0|1,1,1]=4 49 B6R1.2 c1cnoc1N MB00706 [0,0,0,1,0,0|2,0,0]=3 50 B6R1.2 c1coc(n1)Br AB53255 [0,0,0,1,0,0|2,0,1]=4 51 B6R1.2 c1coc(n1)I PB15201 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.2 c1coc(n1)N MB04324 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 c1conc1N PB33787 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 c1conc1O MB20248 [0,0,0,1,0,0|2,0,0]=3 55 B6R1.2 c1csc(n1)O AB10887 [0,0,0,1,0,0|1,1,1]=4 56 B6R1.2 c1cscc1N MB09694 [0,0,0,1,0,0|3,0,0]=4 57 B6R1.2 c1cscc1N PB23357 [0,0,0,1,0,0|3,0,0]=4 58 B3R0.1 C(=O)NN AB00881 [2,0,0,0,0,0|2,0,0]=4 59 B3R0.1 C\C=C/I AB73504 [2,0,0,0,0,0|1,0,0]=3 60 B3R0.1 C\C=C\Br AB00109 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.3 CCC(=O)C=O AB21438 [1,1,0,0,0,0|0,0,2]=4 62 B5R0.3 CCC(=O)NN PB26058 [1,1,0,0,0,0|1,0,1]=4 63 B5R0.3 COC(=O)CN AB01112 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.5 CC(C(=O)N)N AB43014 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [1,1,0,0,0,0|0,0,1]=3 66 B5R0.5 C[C@@H](C(=O)O)N AB02601 [1,1,0,0,0,0|0,0,1]=3 67 B5R0.2 C(\C=C\Cl)ON AB44940 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.2 CCC(CC(=O)O)N AB01525 [0,2,0,0,0,0|0,0,2]=4 69 B7R0.2 C\C(=C/C(=O)OC)\N AB00926 [0,2,0,0,0,0|0,0,0]=2 70 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [0,2,0,0,0,0|1,0,0]=3 71 B7R0.3 COC(=O)CCC=C AB16906 [0,2,0,0,0,0|0,0,2]=4 72 B7R0.3 COC(=O)CCCO AB65249 [0,2,0,0,0,0|0,0,2]=4 73 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [0,2,0,0,0,0|0,0,2]=4 74 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [0,2,0,0,0,0|0,0,2]=4 75 B7R0.5 CCOC(=O)C(=O)N AB00911 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.5 CNC[C@@H](C(=O)O)N CB10181 [0,2,0,0,0,0|0,0,2]=4 77 B7R0.5 CNC[C@@H](C(=O)O)N CB11070 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.7 CCOC(=O)C#CC AB01182 [0,2,0,0,0,0|0,0,2]=4 79 B7R0.10 CCC(C(=O)OC)N AB16757 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.16 B(C(=C(C)C)C)(O)O AB25209 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.16 CC(C)[C@@H](C(=O)O)N AB02570 [0,2,0,0,0,0|0,0,2]=4 82 B7R0.16 CC(C)[C@H](C(=O)O)N AB02568 [0,2,0,0,0,0|0,0,2]=4 83 B7R0.13 CC[C@@](C)(C(=O)O)N AB03946 [0,2,0,0,0,0|0,0,2]=4 84 B7R0.13 CC[C@](C)(C(=O)O)N AB07274 [0,2,0,0,0,0|0,0,2]=4 85 B7R0.15 CCC(CN)C(=O)O AB62466 [0,2,0,0,0,0|0,0,2]=4 86 B7R0.4 B(C\C=C\CN)(O)O AB62237 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.4 B(\C=C\CCC)(O)O AB08112 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.4 B(\C=C\COC)(O)O AB17382 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,2,0,0,0,0|0,0,2]=4 90 B7R0.6 CC(=O)CNC(=O)C AB02398 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.6 CC(=O)NCC(=O)O AB00351 [0,2,0,0,0,0|0,0,1]=3 92 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [0,2,0,0,0,0|1,0,0]=3 93 B7R0.6 CN(C)\C=C\[N+](=O)[O-] AB02125 [0,2,0,0,0,0|1,0,1]=4 94 B5R1.1 c1cocn1 PB17048 [1,0,0,1,0,0|1,0,1]=4 95 B7R1.1 C1C=C(C=N1)C=O AB15013 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.1 C1C=NC(=N1)CO AB23143 [0,1,0,1,0,0|2,0,0]=4 97 B7R1.1 c1c(ocn1)C=O AB11283 [0,1,0,1,0,0|1,0,1]=4 98 B7R1.1 c1cc(oc1)C#N AB00309 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.1 c1cc(oc1)CCl MB06568 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.1 c1cc(sc1)CO PB10001 [0,1,0,1,0,0|0,1,1]=4 101 B7R1.1 c1cnoc1CN AB27950 [0,1,0,1,0,0|2,0,0]=4 102 B7R1.1 c1cnoc1CN AB27954 [0,1,0,1,0,0|2,0,0]=4 103 B7R1.1 c1cnoc1CO AB28102 [0,1,0,1,0,0|1,0,1]=4 104 B7R1.1 c1cnsc1C=O AB32448 [0,1,0,1,0,0|1,1,0]=4 105 B7R1.1 c1coc(n1)C=O AB14413 [0,1,0,1,0,0|1,0,1]=4 106 B7R1.1 c1conc1C=O PB26237 [0,1,0,1,0,0|2,0,0]=4 107 B7R1.1 c1conc1CO PB15902 [0,1,0,1,0,0|2,0,0]=4 108 B7R1.1 c1cscc1C=O PB14065 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.1 c1cscc1CO PB10036 [0,1,0,1,0,0|2,0,0]=4 110 B7R1.2 C1C(=CC(=O)N1)Br CB11702 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.2 CC1=NC(=O)N=C1 AB05017 [0,1,0,1,0,0|1,0,0]=3 112 B7R1.2 Cc1[nH]c(cn1)Cl AB58131 [0,1,0,1,0,0|2,0,0]=4 113 B7R1.2 Cc1[nH]cc(n1)Br AB14336 [0,1,0,1,0,0|2,0,0]=4 114 B7R1.2 Cc1[nH]cc(n1)N AB60590 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.2 Cc1cc(cs1)Br AB20690 [0,1,0,1,0,0|1,1,0]=4 116 B7R1.2 Cc1cc(no1)N PB28932 [0,1,0,1,0,0|1,0,0]=3 117 B7R1.2 Cc1cc(on1)N MB00134 [0,1,0,1,0,0|1,0,0]=3 118 B7R1.2 Cc1cc(sc1)C CB10250 [0,1,0,1,0,0|1,1,0]=4 119 B7R1.2 Cc1ccc(o1)Br AB64979 [0,1,0,1,0,0|1,0,0]=3 120 B7R1.2 Cc1ccn(n1)C PB27396 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.2 Cc1cnc(o1)Br AB71573 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.2 Cc1cnc(o1)C AB72158 [0,1,0,1,0,0|1,0,0]=3 123 B7R1.2 Cc1cnc(o1)Cl AB53091 [0,1,0,1,0,0|1,0,0]=3 124 B7R1.2 Cc1cnc(o1)N AB52683 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.2 Cc1cnc(o1)O AB53086 [0,1,0,1,0,0|0,0,1]=3 126 B7R1.2 Cc1cnc(s1)Br AB45716 [0,1,0,1,0,0|1,1,0]=4 127 B7R1.2 Cc1cnc(s1)Cl AB13892 [0,1,0,1,0,0|1,1,0]=4 128 B7R1.2 Cc1cnc(s1)N AB03001 [0,1,0,1,0,0|1,1,0]=4 129 B7R1.2 Cc1cnc(s1)O AB53102 [0,1,0,1,0,0|0,1,0]=3 130 B7R1.2 Cc1coc(n1)Br AB68303 [0,1,0,1,0,0|2,0,0]=4 131 B7R1.2 Cc1coc(n1)Cl AB68302 [0,1,0,1,0,0|2,0,0]=4 132 B7R1.2 Cc1coc(n1)N PB17112 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.2 Cc1csc(n1)Br PB26224 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.2 Cc1csc(n1)N AB00403 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.2 Cc1nc(co1)N MB11373 [0,1,0,1,0,0|2,0,0]=4 136 B7R1.2 Cc1nc(cs1)Br AB23819 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.2 Cc1nc(no1)Cl AB76625 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.2 Cc1nc(no1)N AB44303 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.2 Cc1nc(on1)C AB44073 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.2 Cc1nc(on1)Cl AB44075 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.2 Cc1nc(on1)N AB44302 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.2 Cc1nc(on1)O AB50309 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.2 Cc1ncc(o1)N MB11377 [0,1,0,1,0,0|1,0,0]=3 144 B7R1.2 Cc1ncc(s1)Br AB54339 [0,1,0,1,0,0|1,1,0]=4 145 B7R1.2 Cc1nnc(o1)N PB23353 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.2 Cn1ccc(c1)Br AB63663 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.2 Cn1ccc(n1)Br PB19136 [0,1,0,1,0,0|2,0,0]=4 148 B7R1.2 Cn1ccc(n1)I PB26365 [0,1,0,1,0,0|2,0,0]=4 149 B7R1.2 Cn1ccc(n1)N PB12171 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.3 C1CC(=O)COC1 PB27461 [0,1,0,1,0,0|0,0,2]=4 151 B7R1.3 C1COC(=O)CN1 AB71646 [0,1,0,1,0,0|0,0,2]=4 152 B7R1.3 C1COCC(=O)N1 PB29100 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.3 c1c(cncn1)O PB27730 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.3 c1cc(nnc1)O PB32258 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.3 c1cnc(cn1)O AB05056 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.3 c1cnccc1O PB17041 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.3 c1cncnc1O PB32093 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.4 C1CNC(=O)[C@H]1O AB29512 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.4 C1COC(=O)[C@@H]1O MB00930 [0,1,0,1,0,0|0,0,2]=4 160 B7R1.4 Cc1c(cco1)N AB71442 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.4 Cc1c(cno1)N MB10128 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.4 Cc1cnoc1N MB11360 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.4 c1coc(c1N)Br AB71394 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.6 COC=C1COC1 AB76192 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O PB33460 [0,1,0,1,0,0|0,0,2]=4 166 B7R1.20 C1CC1CC(=O)O PB21648 [0,1,0,1,0,0|0,0,2]=4 167 B7R1.18 C1C(CN1)C(=O)O PB12129 [0,1,0,1,0,0|0,0,2]=4 168 B7R1.18 C1C(CO1)C(=O)O PB18896 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.18 C1CN(C1)C(=O)O AB16585 [0,1,0,1,0,0|0,0,2]=4 170 B7R1.18 C1CNC1C(=O)O PB12060 [0,1,0,1,0,0|0,0,2]=4 171 B7R1.18 C1CN[C@H]1C(=O)O PB29123 [0,1,0,1,0,0|0,0,2]=4 172 B7R1.18 C1COC1C(=O)O PB26385 [0,1,0,1,0,0|0,0,2]=4 173 B7R1.19 C1CC1(C(=O)O)N PB23174 [0,1,0,1,0,0|0,0,2]=4