0 B6R0.3 B(C(C)CC)(O)O AB25482 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.3 B(\C(=C/C)\C)(O)O AB25207 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.3 C([C@H](C(=O)O)N)S AB02703 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.3 CC(CN)C(=O)O AB00933 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.3 CCC(C(=O)O)N AB00928 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.3 CCN(C)C(=O)Cl MB05193 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.3 CN(C(=O)N)N=O CB10099 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.3 COC(=O)C(=N)N AB50977 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.3 C[C@@H](CN)C(=O)O AB35706 [0,0,0,0,0,0|1,0,2]=3 9 B6R0.3 C[C@H](CN)C(=O)O AB08204 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.1 B(\C=C\C)(O)O AB11274 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.1 C#CCC(=O)O AB11673 [1,0,0,0,0,0|0,0,3]=4 12 B5R0.1 CC(=O)\C=N\O AB00206 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.3 C(=O)C(C=O)Br PB21703 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.3 C(=O)N(C=O)[Na] AB03947 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.3 CCC(=O)C=O AB21438 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.3 C[C@@H](CO)NC AB31545 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.5 B(C(C)C)(O)O AB08847 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.5 CC(C(=O)N)N AB43014 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.5 CC(C)C(=N)N AB07702 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.5 CC(C)C(=S)N AB32169 [1,0,0,0,0,0|1,1,1]=4 21 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.5 C[C@@H](C(=O)O)N AB02601 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [0,1,0,0,0,0|1,0,2]=4 24 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [0,1,0,0,0,0|1,0,2]=4 25 B7R0.5 CCOC(=O)C(=O)N AB00911 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.5 CNC[C@@H](C(=O)O)N CB10181 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.5 CNC[C@@H](C(=O)O)N CB11070 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.10 CCC(C(=O)OC)N AB16757 [0,1,0,0,0,0|1,0,2]=4 29 B7R0.10 C\C(=C(\C)/OC)\C#N AB65883 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.13 CC(C)(CN)C(=O)O AB49662 [0,1,0,0,0,0|1,0,2]=4 31 B7R0.13 CC[C@@](C)(C(=O)O)N AB03946 [0,1,0,0,0,0|0,0,2]=3 32 B7R0.13 CC[C@](C)(C(=O)O)N AB07274 [0,1,0,0,0,0|0,0,2]=3 33 B7R0.13 C[C@@](CO)(C(=O)O)N AB03932 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.13 C[C@@](CS)(C(=O)O)N AB56457 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.13 C[C@](CO)(C(=O)O)N AB03935 [0,1,0,0,0,0|1,0,2]=4 36 B7R0.13 C[C@](CS)(C(=O)O)N AB65504 [0,1,0,0,0,0|1,0,2]=4 37 B7R0.15 CCC(CN)C(=O)O AB62466 [0,1,0,0,0,0|0,0,2]=3 38 B7R0.16 B(C(=C(C)C)C)(O)O AB25209 [0,1,0,0,0,0|1,0,1]=3 39 B7R0.16 CC(C)[C@@H](C(=O)O)N AB02570 [0,1,0,0,0,0|1,0,2]=4 40 B7R0.16 CC(C)[C@H](C(=O)O)N AB02568 [0,1,0,0,0,0|1,0,2]=4 41 B7R1.4 C1COC(=O)[C@@H]1O MB00930 [0,0,0,1,0,0|1,0,2]=4 42 B7R1.4 CC1=C(C=NC1)C PB27606 [0,0,0,1,0,0|3,0,0]=4 43 B7R1.4 Cc1c(cco1)N AB71442 [0,0,0,1,0,0|2,0,1]=4 44 B7R1.4 Cc1c(cno1)N MB10128 [0,0,0,1,0,0|3,0,0]=4 45 B7R1.4 Cc1c(ocn1)C AB63543 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.4 Cc1c(ocn1)N MB11381 [0,0,0,1,0,0|2,0,1]=4 47 B7R1.4 Cc1ccsc1Br PB25943 [0,0,0,1,0,0|1,1,1]=4 48 B7R1.4 Cc1cnoc1N MB11360 [0,0,0,1,0,0|2,0,0]=3 49 B7R1.4 Cc1conc1N MB11363 [0,0,0,1,0,0|3,0,0]=4 50 B7R1.4 c1coc(c1N)Br AB71394 [0,0,0,1,0,0|2,0,1]=4 51 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O PB33460 [0,0,0,1,0,0|1,0,2]=4 52 B7R1.12 C[C@@H]1C[C@H]1C(=O)Cl CB11891 [0,0,0,1,0,0|1,0,2]=4 53 B7R1.18 C1C(CN1)C(=O)O PB12129 [0,0,0,1,0,0|1,0,2]=4 54 B7R1.18 C1C(CO1)C(=O)O PB18896 [0,0,0,1,0,0|1,0,2]=4 55 B7R1.18 C1CN(C1)C(=O)O AB16585 [0,0,0,1,0,0|1,0,1]=3 56 B7R1.18 C1CNC1C(=O)N MB03936 [0,0,0,1,0,0|2,0,1]=4 57 B7R1.18 C1CNC1C(=O)O PB12060 [0,0,0,1,0,0|1,0,1]=3 58 B7R1.18 C1CN[C@H]1C(=O)O PB29123 [0,0,0,1,0,0|1,0,1]=3 59 B7R1.18 C1COC1C(=O)O PB26385 [0,0,0,1,0,0|1,0,1]=3 60 B7R1.19 C1CC1(C(=O)O)N PB23174 [0,0,0,1,0,0|1,0,2]=4 61 B7R0.2 CCC(CC(=O)O)N AB01525 [0,0,0,0,0,1|1,0,2]=4 62 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [0,0,0,0,0,1|2,0,0]=3 63 B4R0.1 C=C[N+](=O)[O-] CB10433 [2,0,0,0,0,0|1,0,1]=4 64 B4R0.1 CC(=O)C=O AB00820 [2,0,0,0,0,0|1,0,0]=3 65 B4R0.1 CC(=O)NN AB00888 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.1 CC(=O)NO AB01014 [2,0,0,0,0,0|2,0,0]=4 67 B4R0.1 C\C(=N\O)\N AB06530 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 C\C=C(/C)\Br AB00105 [2,0,0,0,0,0|1,0,0]=3 69 B4R0.2 C(=C\O)/C#N AB85343 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.1 COC(=O)\C=C\N AB31601 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.2 B(C=C(C)C)(O)O AB08065 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.4 CC(=O)\C=C\OC AB00959 [1,1,0,0,0,0|1,0,0]=3 73 B6R0.7 CC(C)(C(=O)N)Br MB05789 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.7 CC(C)(C(=O)O)N AB00918 [1,1,0,0,0,0|0,0,1]=3 75 B8R0.2 CCC(C)C(C(=O)O)Br CB10117 [0,1,0,0,0,1|0,0,2]=4 76 B8R0.5 CCOC(=O)CC(=O)O AB01280 [0,1,0,0,0,1|1,0,1]=4 77 B8R0.12 CCCC(C)(C(=O)O)N AB12001 [0,2,0,0,0,0|0,0,2]=4 78 B8R0.12 CCC[C@@](C)(C(=O)O)N AB09816 [0,2,0,0,0,0|0,0,2]=4 79 B8R0.12 CCC[C@](C)(C(=O)O)N AB21888 [0,2,0,0,0,0|0,0,2]=4 80 B8R0.12 C[C@@](CC=C)(C(=O)O)N AB04108 [0,2,0,0,0,0|0,0,2]=4 81 B8R0.12 C[C@](CC=C)(C(=O)O)N AB03939 [0,2,0,0,0,0|0,0,2]=4 82 B8R0.37 CC(C)[C@@](C)(C(=O)O)N AB08744 [0,2,0,0,0,0|0,0,2]=4 83 B8R0.37 CC(C)[C@](C)(C(=O)O)N AB08748 [0,2,0,0,0,0|0,0,2]=4 84 B8R0.18 CC(C)C(CN)C(=O)O AB35707 [0,2,0,0,0,0|0,0,2]=4 85 B8R0.18 CC(C)[C@@H](CN)C(=O)O AB35710 [0,2,0,0,0,0|0,0,2]=4 86 B8R0.18 CC(C)[C@H](CN)C(=O)O AB35713 [0,2,0,0,0,0|0,0,2]=4 87 B6R1.2 C1C=NC(=N1)O AB52896 [1,0,0,1,0,0|2,0,0]=4 88 B6R1.2 CC1=CCCO1 AB00300 [1,0,0,1,0,0|1,0,1]=4 89 B6R1.2 c1cc(oc1)Br AB04890 [1,0,0,1,0,0|1,0,1]=4 90 B6R1.2 c1cnoc1N MB00706 [1,0,0,1,0,0|2,0,0]=4 91 B6R1.2 c1conc1O MB20248 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.1 COC1=CC(=O)NC1 AB02829 [0,0,0,1,0,1|2,0,0]=4 93 B8R1.4 Cc1cc(cnc1)O MB01362 [0,0,0,1,0,1|2,0,0]=4 94 B8R1.4 Cc1cc[nH]c(=O)n1 PB19074 [0,0,0,1,0,1|1,0,1]=4 95 B8R1.4 Cc1cccc(n1)O AB00679 [0,0,0,1,0,1|1,0,1]=4 96 B8R1.4 Cc1ccnc(c1)O AB03735 [0,0,0,1,0,1|1,0,1]=4 97 B8R1.18 CC1C(=O)NC(=O)O1 AB26261 [0,0,0,1,0,1|1,0,1]=4 98 B8R1.18 Cc1c(oc(n1)N)C AB25421 [0,0,0,1,0,1|1,0,0]=3 99 B8R1.5 C1CC=C(C(=C1)O)Cl AB31829 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.5 Cc1c(cccn1)O PB18442 [0,1,0,1,0,0|1,0,1]=4 101 B8R1.5 Cc1c(nccn1)O PB12942 [0,1,0,1,0,0|1,0,1]=4 102 B8R1.5 Cc1cccnc1O AB03538 [0,1,0,1,0,0|1,0,1]=4 103 B8R1.5 Cc1ccncc1O PB23391 [0,1,0,1,0,0|1,0,1]=4 104 B8R1.5 Cc1cncnc1O AB09558 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.7 B(C1=CCCC1)(O)O AB11270 [0,1,0,1,0,0|1,0,1]=4 106 B8R1.7 C1C=C(C=N1)C(=O)O MB01464 [0,1,0,1,0,0|0,0,1]=3 107 B8R1.7 C1C=C(N=N1)C(=O)N CB11465 [0,1,0,1,0,0|2,0,0]=4 108 B8R1.7 C1C=C(N=N1)C(=O)O AB06191 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.7 C1C=C(N=N1)C(=O)O PB17100 [0,1,0,1,0,0|1,0,0]=3 110 B8R1.7 C1C=CCC1C(=O)O PB14124 [0,1,0,1,0,0|0,0,2]=4 111 B8R1.7 C1C=NC(=N1)C(=O)N AB50089 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.7 C1CCC(C1)C(=O)O AB00138 [0,1,0,1,0,0|0,0,2]=4 113 B8R1.7 C1CNCC1C(=O)O PB19915 [0,1,0,1,0,0|0,0,2]=4 114 B8R1.7 C1CNC[C@@H]1C(=O)O PB16017 [0,1,0,1,0,0|0,0,2]=4 115 B8R1.7 C1CNC[C@H]1C(=O)O PB10622 [0,1,0,1,0,0|0,0,2]=4 116 B8R1.7 C1COC=C1C(=O)O PB26262 [0,1,0,1,0,0|0,0,0]=2 117 B8R1.7 C1COC[C@@H]1C(=O)O PB15879 [0,1,0,1,0,0|0,0,2]=4 118 B8R1.7 C1COC[C@H]1C(=O)O PB26265 [0,1,0,1,0,0|0,0,2]=4 119 B8R1.7 C1C[C@@H](NC1)C(=O)O AB02582 [0,1,0,1,0,0|0,0,2]=4 120 B8R1.7 C1[C@@H](NCS1)C(=O)O AB03779 [0,1,0,1,0,0|1,0,1]=4 121 B8R1.7 CC(=O)C1=CN=CC1 AB02749 [0,1,0,1,0,0|1,0,1]=4 122 B8R1.7 c1[nH]c(nn1)C(=O)O AB04453 [0,1,0,1,0,0|2,0,0]=4 123 B8R1.7 c1[nH]nc(n1)C(=O)O AB02998 [0,1,0,1,0,0|2,0,0]=4 124 B8R1.7 c1c(con1)C(=O)O AB27926 [0,1,0,1,0,0|1,0,1]=4 125 B8R1.7 c1c(csn1)C(=O)O AB48586 [0,1,0,1,0,0|1,0,1]=4 126 B8R1.7 c1c(nco1)C(=O)O PB14470 [0,1,0,1,0,0|1,0,1]=4 127 B8R1.7 c1c(ncs1)C(=O)O AB06561 [0,1,0,1,0,0|1,0,1]=4 128 B8R1.7 c1c(non1)C(=O)O AB06534 [0,1,0,1,0,0|2,0,0]=4 129 B8R1.7 c1c(nsn1)C(=O)O AB09086 [0,1,0,1,0,0|2,0,0]=4 130 B8R1.7 c1c(ocn1)C(=O)O AB19293 [0,1,0,1,0,0|1,0,1]=4 131 B8R1.7 c1c(scn1)C(=O)O AB15430 [0,1,0,1,0,0|1,0,1]=4 132 B8R1.7 c1cnsc1C(=O)O AB32452 [0,1,0,1,0,0|1,0,1]=4 133 B8R1.7 c1coc(n1)C(=O)O AB19305 [0,1,0,1,0,0|1,0,1]=4 134 B8R1.7 c1cocc1C(=O)O PB30525 [0,1,0,1,0,0|0,0,2]=4 135 B8R1.7 c1conc1C(=O)O PB26232 [0,1,0,1,0,0|1,0,1]=4 136 B8R1.7 c1csc(n1)C(=O)O AB10888 [0,1,0,1,0,0|1,0,1]=4 137 B8R1.7 c1cscc1C(=O)O PB18386 [0,1,0,1,0,0|0,0,2]=4 138 B8R1.7 c1csnc1C(=O)O PB34433 [0,1,0,1,0,0|1,0,1]=4 139 B8R1.7 c1nnc(o1)C(=O)O AB57583 [0,1,0,1,0,0|2,0,0]=4 140 B8R1.23 C1C(CC1=O)C(=O)O PB20916 [0,1,0,1,0,0|1,0,1]=4 141 B8R1.23 C1C(CC1Cl)C(=O)O PB13057 [0,1,0,1,0,0|0,0,2]=4 142 B8R1.23 C1C(CC1F)C(=O)O PB20399 [0,1,0,1,0,0|0,0,2]=4 143 B8R1.23 C1C(CC1O)C(=O)O PB26416 [0,1,0,1,0,0|0,0,2]=4 144 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N PB12385 [0,1,0,1,0,0|0,0,2]=4 145 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N PB25257 [0,1,0,1,0,0|0,0,2]=4 146 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O PB34748 [0,1,0,1,0,0|0,0,2]=4 147 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N PB21941 [0,1,0,1,0,0|0,0,2]=4 148 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N PB31884 [0,1,0,1,0,0|0,0,2]=4 149 B8R1.23 C1[C@@H](NC1=O)C(=O)O PB27000 [0,1,0,1,0,0|1,0,1]=4 150 B8R1.23 C1[C@H](NC1=O)C(=O)O PB21715 [0,1,0,1,0,0|1,0,1]=4 151 B8R1.23 C=C1CC(C1)C(=O)O PB25975 [0,1,0,1,0,0|0,0,2]=4 152 B8R1.23 CC1CC(C1)C(=O)O PB21154 [0,1,0,1,0,0|0,0,2]=4 153 B8R1.23 CN1CC(C1)C(=O)O PB25405 [0,1,0,1,0,0|0,0,2]=4 154 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O PB24101 [0,1,0,1,0,0|0,0,2]=4 155 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O PB24098 [0,1,0,1,0,0|0,0,2]=4 156 B8R1.54 C1CC1C(=O)C(=O)O AB65215 [0,1,0,1,0,0|1,0,1]=4 157 B8R1.78 C1CC(C1)(C(=O)O)N PB32216 [0,1,0,1,0,0|0,0,2]=4 158 B8R1.78 CC1(CCC1)C(=O)O PB11149 [0,1,0,1,0,0|0,0,2]=4 159 B8R1.78 CC1(COC1)C(=O)O PB28060 [0,1,0,1,0,0|0,0,2]=4 160 B8R1.11 C1C=C(C(=N1)C=O)Br PB29916 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.11 C1C=C(C(=N1)C=O)Cl PB23804 [0,1,0,1,0,0|2,0,0]=4 162 B8R1.11 C1CC(=O)C(=C1)CO MB05797 [0,1,0,1,0,0|1,0,0]=3 163 B8R1.11 c1coc(c1Br)C=O AB31934 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.38 COC(=O)C1CCN1 MB03946 [0,1,0,1,0,0|1,0,1]=4 165 B8R1.38 COC(=O)[C@@H]1CCN1 PB15881 [0,1,0,1,0,0|1,0,1]=4 166 B8R1.38 COC(=O)[C@H]1CCN1 PB33618 [0,1,0,1,0,0|1,0,1]=4 167 B8R1.50 CN1C(=O)CNC1=O AB65979 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.50 Cc1c(c(on1)C)Br PB14113 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.50 Cc1c(c(on1)C)I AB04361 [0,1,0,1,0,0|2,0,0]=4 170 B8R1.63 C1CC1(CN)C(=O)O MB03717 [0,1,0,1,0,0|0,0,2]=4 171 B8R1.77 CC1(CC1C(=O)O)C AB21127 [0,1,0,1,0,0|0,0,2]=4 172 B8R2.66 C1C2C1(C2)C(=O)O PB24438 [0,0,0,2,0,0|0,0,2]=4