0 B7R1.2 C1=CC(=O)NC1=O TS56220 [0,0,0,0,0,0|1,0,2]=3 1 B7R1.2 C1=CC(=O)OC1=O TS03751 [0,0,0,0,0,0|0,0,2]=2 2 B7R1.2 C1C(=N)N=C(S1)N TS41074 [0,0,0,0,0,0|4,0,0]=4 3 B7R1.2 C1C(=O)C=C(N1)O TS31463 [0,0,0,0,0,0|2,0,1]=3 4 B7R1.2 C1C(=O)NC(=N1)N TS65022 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.2 C1C(=O)NC(=O)N1 TS39884 [0,0,0,0,0,0|2,0,0]=2 6 B7R1.2 C1C(=O)NC(=O)N1 TS40408 [0,0,0,0,0,0|2,0,0]=2 7 B7R1.2 C1C(=O)NC(=O)O1 TS31533 [0,0,0,0,0,0|2,0,0]=2 8 B7R1.2 C1C(=O)NC(=O)S1 TS00655 [0,0,0,0,0,0|2,0,0]=2 9 B7R1.2 C1C(=O)NC(=S)N1 TS04577 [0,0,0,0,0,0|2,1,0]=3 10 B7R1.2 C1C(=O)NC(=S)S1 TS36781 [0,0,0,0,0,0|2,1,0]=3 11 B7R1.2 C1C(=O)OC(=O)N1 TS03898 [0,0,0,0,0,0|1,0,0]=1 12 B7R1.2 C1C(CNC1=O)N TS87465 [0,0,0,0,0,0|3,0,1]=4 13 B7R1.2 C1C(COC1=O)O TS31581 [0,0,0,0,0,0|2,0,2]=4 14 B7R1.2 C1C(OC(=O)O1)Cl TS39329 [0,0,0,0,0,0|2,0,1]=3 15 B7R1.2 C1C(OC(=O)O1)F TS31724 [0,0,0,0,0,0|2,0,1]=3 16 B7R1.2 C1CC(=O)CC1=O TS46791 [0,0,0,0,0,0|1,0,0]=1 17 B7R1.2 C1CC(=O)NC1=O TS31467 [0,0,0,0,0,0|1,0,0]=1 18 B7R1.2 C1CC(=O)OC1=O TS31489 [0,0,0,0,0,0|0,0,0]=0 19 B7R1.2 C1[C@@H](CNC1=O)O TS00313 [0,0,0,0,0,0|2,0,2]=4 20 B7R1.2 C1[C@@H](CNC1=O)S TS04685 [0,0,0,0,0,0|2,1,1]=4 21 B7R1.2 C1[C@@H](COC1=O)N TS37130 [0,0,0,0,0,0|3,0,1]=4 22 B7R1.2 C1[C@@H](COC1=O)O TS33101 [0,0,0,0,0,0|2,0,2]=4 23 B7R1.2 C1[C@H](CNC1=O)O TS01973 [0,0,0,0,0,0|2,0,2]=4 24 B7R1.2 C1[C@H](CNC1=O)S TS04686 [0,0,0,0,0,0|2,1,1]=4 25 B7R1.2 C1[C@H](COC1=O)O TS46585 [0,0,0,0,0,0|2,0,2]=4 26 B7R1.2 C=C1CCC(=O)O1 TS03758 [0,0,0,0,0,0|1,0,0]=1 27 B7R1.2 CC1=CC(=O)CC1 TS60019 [0,0,0,0,0,0|2,0,0]=2 28 B7R1.2 CC1=CC(=O)OC1 TS03763 [0,0,0,0,0,0|3,0,0]=3 29 B7R1.2 CC1=CCC(=O)O1 TS03764 [0,0,0,0,0,0|1,0,1]=2 30 B7R1.2 CC1=NNC(=O)C1 TS93059 [0,0,0,0,0,0|4,0,0]=4 31 B7R1.2 CC1=NOC(=O)C1 TS15601 [0,0,0,0,0,0|4,0,0]=4 32 B7R1.2 CC1CCC(O1)C TS47281 [0,0,0,0,0,0|2,0,2]=4 33 B7R1.2 CC1COC(=O)O1 TS08062 [0,0,0,0,0,0|2,0,1]=3 34 B7R1.2 CC1COC(=O)O1 TS93060 [0,0,0,0,0,0|2,0,1]=3 35 B7R1.2 C[C@@H]1CCC(=O)O1 TS31495 [0,0,0,0,0,0|1,0,1]=2 36 B7R1.2 C[C@@H]1COC(=O)N1 TS31548 [0,0,0,0,0,0|3,0,1]=4 37 B7R1.2 C[C@H]1COC(=O)N1 TS31534 [0,0,0,0,0,0|3,0,1]=4 38 B7R1.2 C[C@H]1COC(=O)O1 TS94519 [0,0,0,0,0,0|2,0,1]=3 39 B7R1.2 Cc1c[nH]c(=O)[nH]1 TS03772 [0,0,0,0,0,0|3,0,1]=4 40 B7R1.2 Cc1ccc(o1)C TS31370 [0,0,0,0,0,0|2,0,2]=4 41 B7R1.2 Cc1n[nH]c(=O)o1 TS31491 [0,0,0,0,0,0|3,0,0]=3 42 B7R1.2 Cc1nnc(o1)N TS09106 [0,0,0,0,0,0|4,0,0]=4 43 B7R1.2 c1(=O)[nH]c(=O)o[nH]1 TS31574 [0,0,0,0,0,0|3,0,0]=3 44 B7R1.2 c1cc(oc1Br)Br TS52248 [0,0,0,0,0,0|2,0,2]=4 45 B6R1.2 C1=CN=NC1=O TS03479 [1,0,0,0,0,0|3,0,0]=4 46 B6R1.2 C1=NC(=O)N=N1 TS94818 [1,0,0,0,0,0|3,0,0]=4 47 B6R1.2 C1C(=O)NCN1 TS32972 [1,0,0,0,0,0|2,0,1]=4 48 B6R1.2 C1C(=O)O[Pt]O1 TS23018 [1,0,0,0,0,0|2,0,0]=3 49 B6R1.2 C1C=CC(=O)N1 TS71697 [1,0,0,0,0,0|2,0,0]=3 50 B6R1.2 C1C=CC(=O)O1 TS03476 [1,0,0,0,0,0|2,0,0]=3 51 B6R1.2 C1C=CCC1=O TS03462 [1,0,0,0,0,0|1,0,1]=3 52 B6R1.2 C1CC(=N)SC1 TS03910 [1,0,0,0,0,0|1,1,1]=4 53 B6R1.2 C1CC(=NC1)N TS04838 [1,0,0,0,0,0|2,0,1]=4 54 B6R1.2 C1CC(=O)C=C1 TS00977 [1,0,0,0,0,0|1,0,0]=2 55 B6R1.2 C1CC(=O)NC1 TS39938 [1,0,0,0,0,0|1,0,1]=3 56 B6R1.2 C1CC(=O)NC1 TS63365 [1,0,0,0,0,0|1,0,1]=3 57 B6R1.2 C1CC(=O)SC1 TS31607 [1,0,0,0,0,0|0,1,1]=3 58 B6R1.2 C1CC(=S)NC1 TS03912 [1,0,0,0,0,0|1,1,1]=4 59 B6R1.2 C1CC(C=C1)Cl TS31621 [1,0,0,0,0,0|2,0,1]=4 60 B6R1.2 C1CC(OC1)N TS03559 [1,0,0,0,0,0|1,0,2]=4 61 B6R1.2 C1CC=C(C1)Cl TS31619 [1,0,0,0,0,0|2,0,1]=4 62 B6R1.2 C1CCC(=O)C1 TS03493 [1,0,0,0,0,0|1,0,1]=3 63 B6R1.2 C1CCS(=O)C1 TS31677 [1,0,0,0,0,0|2,0,1]=4 64 B6R1.2 C1CNC(=O)N1 TS93146 [1,0,0,0,0,0|2,0,1]=4 65 B6R1.2 C1CNCC1=O TS88446 [1,0,0,0,0,0|2,0,0]=3 66 B6R1.2 C1CNNC1=O TS04946 [1,0,0,0,0,0|2,0,0]=3 67 B6R1.2 C1COC(=O)N1 TS03552 [1,0,0,0,0,0|1,0,1]=3 68 B6R1.2 C1COC(=O)O1 TS71793 [1,0,0,0,0,0|1,0,1]=3 69 B6R1.2 C1COC(=S)N1 TS03998 [1,0,0,0,0,0|1,1,1]=4 70 B6R1.2 C1COCC1=O TS01440 [1,0,0,0,0,0|2,0,0]=3 71 B6R1.2 C1COS(=O)O1 TS08730 [1,0,0,0,0,0|2,0,1]=4 72 B6R1.2 C1CSC(=O)N1 TS03996 [1,0,0,0,0,0|1,1,1]=4 73 B6R1.2 C1CSCC1=O TS81072 [1,0,0,0,0,0|2,0,0]=3 74 B6R1.2 CC1=CCCC1 TS71683 [1,0,0,0,0,0|2,0,1]=4 75 B6R1.2 CC1=CCCO1 TS03492 [1,0,0,0,0,0|1,0,2]=4 76 B6R1.2 CC1=NCCC1 TS32917 [1,0,0,0,0,0|2,0,1]=4 77 B6R1.2 CC1=NCCO1 TS71733 [1,0,0,0,0,0|2,0,1]=4 78 B6R1.2 CC1CCCO1 TS71748 [1,0,0,0,0,0|1,0,2]=4 79 B6R1.2 Cc1ccco1 TS03463 [1,0,0,0,0,0|1,0,2]=4 80 B6R1.2 c1c[nH]c(=O)[nH]1 TS03478 [1,0,0,0,0,0|2,0,1]=4 81 B6R1.2 c1cc(oc1)Br TS55169 [1,0,0,0,0,0|1,0,2]=4 82 B6R1.2 c1coc(=O)o1 TS16828 [1,0,0,0,0,0|1,0,1]=3 83 B6R1.2 c1coc(n1)I TS86803 [1,0,0,0,0,0|2,0,1]=4 84 B6R1.2 c1coc(n1)N TS00816 [1,0,0,0,0,0|2,0,1]=4 85 B8R1.1 C1C(OC(=O)N1)CCl TS06020 [0,1,0,0,0,0|2,0,1]=4 86 B8R1.1 C1C(OC(=O)O1)CO TS04697 [0,1,0,0,0,0|1,0,2]=4 87 B8R1.1 C1CC(=O)NC1CN TS32080 [0,1,0,0,0,0|2,0,1]=4 88 B8R1.1 C1CC(=O)N[C@@H]1CBr TS46367 [0,1,0,0,0,0|2,0,1]=4 89 B8R1.1 C1CC(=O)N[C@@H]1CN TS32077 [0,1,0,0,0,0|2,0,1]=4 90 B8R1.1 C1CC(=O)N[C@@H]1CO TS00316 [0,1,0,0,0,0|1,0,2]=4 91 B8R1.1 C1CC(=O)N[C@H]1CBr TS46368 [0,1,0,0,0,0|2,0,1]=4 92 B8R1.1 C1CC(=O)N[C@H]1CN TS32073 [0,1,0,0,0,0|2,0,1]=4 93 B8R1.1 C1CC(=O)O[C@@H]1CO TS00317 [0,1,0,0,0,0|0,0,2]=3 94 B8R1.1 C1CC(=O)O[C@H]1CO TS39983 [0,1,0,0,0,0|0,0,2]=3 95 B8R1.1 C=CC1COC(=O)O1 TS32040 [0,1,0,0,0,0|2,0,1]=4 96 B8R1.1 CCC1CCC(=O)C1 TS31941 [0,1,0,0,0,0|2,0,1]=4 97 B8R1.1 CCC1CCC(=O)O1 TS04438 [0,1,0,0,0,0|1,0,1]=3 98 B8R1.1 COC1=CC(=O)NC1 TS32006 [0,1,0,0,0,0|2,0,1]=4 99 B8R1.1 COC1=CC(=O)OC1 TS32039 [0,1,0,0,0,0|2,0,1]=4 100 B8R1.1 Cc1ccc(o1)C=O TS29447 [0,1,0,0,0,0|1,0,2]=4 101 B8R1.1 Cc1ncc(o1)C=O TS02441 [0,1,0,0,0,0|2,0,1]=4 102 B8R1.1 c1cc(oc1C=O)Br TS71428 [0,1,0,0,0,0|1,0,2]=4 103 B8R1.1 c1cc(oc1C=O)I TS50041 [0,1,0,0,0,0|1,0,2]=4 104 B8R1.18 C1(=O)C(=O)NC(=O)N1 TS04413 [0,1,0,0,0,0|2,0,1]=4 105 B8R1.18 C1(=O)C(=O)O[V](=O)O1 TS41480 [0,1,0,0,0,0|2,0,1]=4 106 B8R1.18 C1(C(OC(=O)O1)Cl)Cl TS02897 [0,1,0,0,0,0|2,0,1]=4 107 B8R1.18 C1=C(C(=O)OC1=O)Br TS46214 [0,1,0,0,0,0|0,0,2]=3 108 B8R1.18 C1=C(C(=O)OC1=O)Cl TS36728 [0,1,0,0,0,0|0,0,2]=3 109 B8R1.18 C1C(=O)NC(=O)N1N TS02001 [0,1,0,0,0,0|2,0,0]=3 110 B8R1.18 C1C(=O)NC(=O)N1N TS02002 [0,1,0,0,0,0|2,0,0]=3 111 B8R1.18 C=C1C(=O)NC(=O)N1 TS04274 [0,1,0,0,0,0|2,0,1]=4 112 B8R1.18 C=C1CC(=O)OC1=O TS04270 [0,1,0,0,0,0|0,0,1]=2 113 B8R1.18 CC1=CC(=O)OC1=O TS22789 [0,1,0,0,0,0|0,0,2]=3 114 B8R1.18 CC1=CC(=O)OC1O TS32042 [0,1,0,0,0,0|3,0,0]=4 115 B8R1.18 CC1C(=O)C=C(O1)C TS31920 [0,1,0,0,0,0|3,0,0]=4 116 B8R1.18 CC1C(=O)NC(=O)N1 TS32050 [0,1,0,0,0,0|2,0,0]=3 117 B8R1.18 CC1CC(=C)C(=O)O1 TS31903 [0,1,0,0,0,0|1,0,2]=4 118 B8R1.18 CC1CC(=O)CC1C TS31939 [0,1,0,0,0,0|2,0,1]=4 119 B8R1.18 CC1CC(=O)OC1=O TS32036 [0,1,0,0,0,0|0,0,0]=1 120 B8R1.18 CC1CC(C(=O)O1)Br TS47655 [0,1,0,0,0,0|1,0,1]=3 121 B8R1.18 CN1CC(=O)N=C1N TS04376 [0,1,0,0,0,0|3,0,0]=4 122 B8R1.18 CN1CC(=O)N=C1N TS40796 [0,1,0,0,0,0|3,0,0]=4 123 B8R1.18 CN1CC(=O)NC1=O TS32047 [0,1,0,0,0,0|2,0,0]=3 124 B8R1.18 C[C@@H]1CC(=O)C[C@@H]1C TS04316 [0,1,0,0,0,0|2,0,1]=4 125 B8R1.18 C[C@H]1C(=O)OC(=O)N1 TS04514 [0,1,0,0,0,0|1,0,0]=2 126 B8R1.18 Cc1c(oc(=O)o1)C TS60038 [0,1,0,0,0,0|2,0,1]=4 127 B8R1.50 C1=CC(=O)N(C1=O)O TS31997 [0,1,0,0,0,0|1,0,2]=4 128 B8R1.50 C1C(=O)C(C(=O)O1)Cl TS05937 [0,1,0,0,0,0|2,0,0]=3 129 B8R1.50 C1C(=O)N(C(=S)S1)N TS07485 [0,1,0,0,0,0|2,1,0]=4 130 B8R1.50 C1CC(=O)N(C1=O)Br TS08620 [0,1,0,0,0,0|1,0,0]=2 131 B8R1.50 C1CC(=O)N(C1=O)Cl TS08631 [0,1,0,0,0,0|1,0,0]=2 132 B8R1.50 C1CC(=O)N(C1=O)I TS56402 [0,1,0,0,0,0|1,0,0]=2 133 B8R1.50 C1CC(=O)N(C1=O)O TS39608 [0,1,0,0,0,0|1,0,0]=2 134 B8R1.50 CC1=C(C(=O)CC1)Br TS13616 [0,1,0,0,0,0|2,0,0]=3 135 B8R1.50 CC1C(=O)CCC1=O TS04283 [0,1,0,0,0,0|1,0,0]=2 136 B8R1.50 CC1CCC(=O)N1C TS04391 [0,1,0,0,0,0|2,0,1]=4 137 B8R1.50 CN1C(=O)C=CC1=O TS04240 [0,1,0,0,0,0|1,0,2]=4 138 B8R1.50 CN1C(=O)CCC1=O TS04372 [0,1,0,0,0,0|1,0,0]=2 139 B8R1.50 CN1C(=O)CNC1=S TS36488 [0,1,0,0,0,0|2,1,0]=4 140 B8R1.50 CN1C(=O)CSC1=S TS40573 [0,1,0,0,0,0|2,1,0]=4 141 B8R1.50 CN1C(=O)N=NC1=O TS31998 [0,1,0,0,0,0|3,0,0]=4 142 B8R1.50 CN1C(CCC1=O)O TS04533 [0,1,0,0,0,0|1,0,2]=4 143 B8R1.50 Cn1c(=O)[nH][nH]c1=O TS04517 [0,1,0,0,0,0|3,0,0]=4 144 B8R1.51 CC1(CCC(=O)N1)C TS32021 [0,1,0,0,0,0|2,0,1]=4 145 B8R1.51 CC1(CCC(=O)O1)C TS16955 [0,1,0,0,0,0|1,0,1]=3 146 B8R1.51 CP1(=O)CCC(=O)O1 TS05863 [0,1,0,0,0,0|1,0,0]=2 147 B6R0.1 C(C(=O)OCO)N TS05233 [0,0,1,0,0,0|1,0,2]=4 148 B6R0.1 C=CC(=O)OC=C TS03768 [0,0,1,0,0,0|1,0,2]=4 149 B6R0.1 C=COC(=O)CBr TS42840 [0,0,1,0,0,0|2,0,0]=3 150 B6R0.1 C=COC(=O)CCl TS32444 [0,0,1,0,0,0|2,0,0]=3 151 B6R0.1 C=COC(=O)CI TS44096 [0,0,1,0,0,0|2,0,0]=3 152 B6R0.1 CC=CC(=O)OC TS56315 [0,0,1,0,0,0|3,0,0]=4 153 B6R0.1 CCC(=O)C=CC TS31436 [0,0,1,0,0,0|2,0,0]=3 154 B6R0.1 CCC(=O)CC#N TS31393 [0,0,1,0,0,0|2,0,1]=4 155 B6R0.1 CCC(=O)CSC TS32357 [0,0,1,0,0,0|3,0,0]=4 156 B6R0.1 CCC(=O)NCC TS03904 [0,0,1,0,0,0|2,0,1]=4 157 B6R0.1 CCC(=O)OC=C TS31498 [0,0,1,0,0,0|1,0,0]=2 158 B6R0.1 CCC(=O)OCC TS03938 [0,0,1,0,0,0|1,0,1]=3 159 B6R0.1 CCC(=O)SCC TS32362 [0,0,1,0,0,0|1,1,1]=4 160 B6R0.1 CCC(C)CC=O TS31513 [0,0,1,0,0,0|2,0,1]=4 161 B6R0.1 CCC(C)ON=O TS31635 [0,0,1,0,0,0|2,0,1]=4 162 B6R0.1 CCCC(=O)CC TS31522 [0,0,1,0,0,0|2,0,1]=4 163 B6R0.1 CCOC(=O)CBr TS56141 [0,0,1,0,0,0|2,0,1]=4 164 B6R0.1 CCOC(=O)CCl TS39825 [0,0,1,0,0,0|2,0,1]=4 165 B6R0.1 CCOC(=O)CF TS65215 [0,0,1,0,0,0|2,0,1]=4 166 B6R0.1 CCOC(=O)CN TS31646 [0,0,1,0,0,0|2,0,1]=4 167 B6R0.1 CCOC(=O)CN TS33221 [0,0,1,0,0,0|2,0,1]=4 168 B6R0.1 CCOC(=O)CO TS56147 [0,0,1,0,0,0|2,0,1]=4 169 B6R0.1 CCOC(=O)CS TS01466 [0,0,1,0,0,0|2,0,1]=4 170 B6R0.1 CCOC(=O)NC TS31637 [0,0,1,0,0,0|2,0,1]=4 171 B6R0.1 CCOC(=O)OC TS31662 [0,0,1,0,0,0|2,0,1]=4 172 B6R0.1 COC(=O)C=CN TS31544 [0,0,1,0,0,0|3,0,0]=4 173 B6R0.1 COC(=O)CC=C TS31502 [0,0,1,0,0,0|3,0,0]=4 174 B6R0.1 COC(=O)N=C=O TS03897 [0,0,1,0,0,0|2,0,1]=4 175 B6R0.2 C(=O)(N)NC(=O)N TS31632 [0,0,1,0,0,0|3,0,0]=4 176 B6R0.2 C(=O)([O-])OC(=O)[O-] TS44007 [0,0,1,0,0,0|2,0,0]=3 177 B6R0.2 C(C(=O)Cl)C(=O)Cl TS37463 [0,0,1,0,0,0|3,0,0]=4 178 B6R0.2 C(C(=O)N)C(=O)N TS31588 [0,0,1,0,0,0|3,0,0]=4 179 B6R0.2 C(C(=O)O)C(=O)O TS01463 [0,0,1,0,0,0|3,0,0]=4 180 B6R0.2 C(C(=O)O)C(=O)O TS04061 [0,0,1,0,0,0|3,0,0]=4 181 B6R0.2 C(C(=O)O)C(=O)O TS08896 [0,0,1,0,0,0|3,0,0]=4 182 B6R0.2 C(C(=O)O)C(=O)O TS74524 [0,0,1,0,0,0|3,0,0]=4 183 B6R0.2 C(C(=O)O)C(=O)[O-] TS37554 [0,0,1,0,0,0|3,0,0]=4 184 B6R0.2 C(C(=O)[O-])C(=O)[O-] TS37547 [0,0,1,0,0,0|3,0,0]=4 185 B6R0.2 CC(=C)OC(=O)C TS03841 [0,0,1,0,0,0|1,0,0]=2 186 B6R0.2 CC(=CC(=C)C)C TS03733 [0,0,1,0,0,0|3,0,0]=4 187 B6R0.2 CC(=CC(=O)C)C TS31432 [0,0,1,0,0,0|2,0,0]=3 188 B6R0.2 CC(=CC(=O)C)N TS03815 [0,0,1,0,0,0|2,0,0]=3 189 B6R0.2 CC(=CC(=O)C)[O-] TS06421 [0,0,1,0,0,0|1,0,1]=3 190 B6R0.2 CC(=CC(=O)C)[O-] TS31723 [0,0,1,0,0,0|1,0,1]=3 191 B6R0.2 CC(=CC(=O)Cl)C TS04766 [0,0,1,0,0,0|3,0,0]=4 192 B6R0.2 CC(=CC(=O)O)C TS03839 [0,0,1,0,0,0|3,0,0]=4 193 B6R0.2 CC(=O)CC(=O)C TS03846 [0,0,1,0,0,0|1,0,0]=2 194 B6R0.2 CC(=O)CC(=O)N TS31549 [0,0,1,0,0,0|2,0,0]=3 195 B6R0.2 CC(=O)CC(=O)O TS31585 [0,0,1,0,0,0|2,0,0]=3 196 B6R0.2 CC(=O)CC(=O)[O-] TS04127 [0,0,1,0,0,0|2,0,0]=3 197 B6R0.2 CC(=O)CN(C)C TS31555 [0,0,1,0,0,0|3,0,0]=4 198 B6R0.2 CC(=O)NC(=N)N TS77165 [0,0,1,0,0,0|3,0,0]=4 199 B6R0.2 CC(=O)NC(=O)C TS31542 [0,0,1,0,0,0|1,0,0]=2 200 B6R0.2 CC(=O)NC(=O)N TS03933 [0,0,1,0,0,0|2,0,0]=3 201 B6R0.2 CC(=O)NC(=S)N TS04730 [0,0,1,0,0,0|2,1,0]=4 202 B6R0.2 CC(=O)OC(=O)C TS31583 [0,0,1,0,0,0|0,0,0]=1 203 B6R0.2 CC(=O)SC(=O)C TS04729 [0,0,1,0,0,0|0,1,0]=2 204 B6R0.2 CC(=SC(=O)C)O TS05893 [0,0,1,0,0,0|0,1,1]=3 205 B6R0.2 CC(C)CC(=O)C TS31526 [0,0,1,0,0,0|2,0,1]=4 206 B6R0.2 CC(C)OC(=O)C TS01509 [0,0,1,0,0,0|1,0,1]=3 207 B6R0.2 CC(C)OC(=O)Cl TS59649 [0,0,1,0,0,0|2,0,1]=4 208 B6R0.2 CC(C)OC(=O)N TS03993 [0,0,1,0,0,0|2,0,1]=4 209 B6R0.2 CC(OC(=O)Cl)Cl TS46935 [0,0,1,0,0,0|2,0,1]=4 210 B6R0.4 C#CCCC(=O)O TS03769 [0,0,1,0,0,0|1,0,1]=3 211 B6R0.4 C(C(=O)O)NC=O TS31630 [0,0,1,0,0,0|1,0,0]=2 212 B6R0.4 C(C(=O)O)[Se]C#N TS42657 [0,0,1,0,0,0|2,0,1]=4 213 B6R0.4 C(CC(=O)Cl)CBr TS94813 [0,0,1,0,0,0|2,0,1]=4 214 B6R0.4 C(CC(=O)Cl)CCl TS33157 [0,0,1,0,0,0|2,0,1]=4 215 B6R0.4 C(CC(=O)N)CN TS37256 [0,0,1,0,0,0|2,0,1]=4 216 B6R0.4 C(CC(=O)O)C#N TS02729 [0,0,1,0,0,0|1,0,1]=3 217 B6R0.4 C(CC(=O)O)C=O TS31586 [0,0,1,0,0,0|0,0,0]=1 218 B6R0.4 C(CC(=O)O)CBr TS39744 [0,0,1,0,0,0|1,0,1]=3 219 B6R0.4 C(CC(=O)O)CI TS44433 [0,0,1,0,0,0|1,0,1]=3 220 B6R0.4 C(CC(=O)O)CN TS31643 [0,0,1,0,0,0|1,0,1]=3 221 B6R0.4 C(CC(=O)[O-])CO TS01692 [0,0,1,0,0,0|0,0,3]=4 222 B6R0.4 C=CC=CC(=O)O TS03760 [0,0,1,0,0,0|1,0,2]=4 223 B6R0.4 C=CCCC(=O)Cl TS71274 [0,0,1,0,0,0|2,0,0]=3 224 B6R0.4 C=CCCC(=O)O TS31497 [0,0,1,0,0,0|1,0,0]=2 225 B6R0.4 C=CCNC(=O)N TS03854 [0,0,1,0,0,0|3,0,0]=4 226 B6R0.4 C=CCOC(=O)Cl TS33219 [0,0,1,0,0,0|3,0,0]=4 227 B6R0.4 C=CCOC(=O)N TS31538 [0,0,1,0,0,0|3,0,0]=4 228 B6R0.4 C=CCSC(=O)Cl TS06139 [0,0,1,0,0,0|3,0,0]=4 229 B6R0.4 CC(=C)CCC=C TS03725 [0,0,1,0,0,0|3,0,0]=4 230 B6R0.4 CC(=O)CCC=C TS31440 [0,0,1,0,0,0|2,0,0]=3 231 B6R0.4 CC(=O)CCCCl TS03260 [0,0,1,0,0,0|2,0,1]=4 232 B6R0.4 CC(=O)CCCO TS39779 [0,0,1,0,0,0|1,0,2]=4 233 B6R0.4 CC(=O)CCSC TS32359 [0,0,1,0,0,0|3,0,0]=4 234 B6R0.4 CC(=O)OCC=C TS03845 [0,0,1,0,0,0|3,0,0]=4 235 B6R0.4 CC(=O)OCC=O TS31580 [0,0,1,0,0,0|2,0,0]=3 236 B6R0.4 CC(C)CCC=O TS39767 [0,0,1,0,0,0|2,0,1]=4 237 B6R0.4 CC(CCC=C)O TS31524 [0,0,1,0,0,0|2,0,1]=4 238 B6R0.4 CCCCC(=O)Br TS42846 [0,0,1,0,0,0|2,0,1]=4 239 B6R0.4 CCCCC(=O)C TS31529 [0,0,1,0,0,0|2,0,1]=4 240 B6R0.4 CCCCC(=O)Cl TS32451 [0,0,1,0,0,0|2,0,1]=4 241 B6R0.4 CCCCC(=O)N TS31554 [0,0,1,0,0,0|2,0,1]=4 242 B6R0.4 CCCCC(=O)O TS03958 [0,0,1,0,0,0|1,0,1]=3 243 B6R0.4 CCCCC(=O)[O-] TS04789 [0,0,1,0,0,0|1,0,2]=4 244 B6R0.4 CCCCC(=O)[O-] TS30457 [0,0,1,0,0,0|1,0,2]=4 245 B6R0.4 CCCC[Sn](=O)O TS43570 [0,0,1,0,0,0|2,0,1]=4 246 B6R0.4 CCNCC(=O)O TS01936 [0,0,1,0,0,0|2,0,1]=4 247 B6R0.4 CCOCC(=O)O TS16814 [0,0,1,0,0,0|2,0,1]=4 248 B6R0.4 CCSCC(=O)O TS04822 [0,0,1,0,0,0|2,0,1]=4 249 B6R0.4 CNCCC(=O)O TS03990 [0,0,1,0,0,0|2,0,0]=3 250 B6R0.4 COCCC(=O)O TS31660 [0,0,1,0,0,0|2,0,0]=3 251 B6R0.4 C[C@@H](CCC=C)O TS03860 [0,0,1,0,0,0|2,0,1]=4 252 B6R1.5 C1C(CC1=O)Br TS90589 [0,0,0,0,1,0|2,0,1]=4 253 B6R1.5 C1C(CC1=O)F TS92277 [0,0,0,0,1,0|2,0,1]=4 254 B6R1.5 C1C(CC1=O)N TS88191 [0,0,0,0,1,0|2,0,1]=4 255 B6R1.5 C=C1CC(=O)O1 TS55716 [0,0,0,0,1,0|1,0,0]=2 256 B6R1.5 CC1CC(=O)N1 TS71735 [0,0,0,0,1,0|2,0,1]=4 257 B8R1.3 C1=CC(=O)C=CC1=O TS04136 [0,0,0,0,0,1|1,0,2]=4 258 B8R1.3 C1C(=O)OCC(=O)O1 TS32175 [0,0,0,0,0,1|1,0,0]=2 259 B8R1.3 C1CC(=O)CCC1=O TS39842 [0,0,0,0,0,1|1,0,0]=2 260 B8R1.3 C1CC(=O)CCC1O TS94873 [0,0,0,0,0,1|1,0,2]=4 261 B8R1.3 C1CC(=O)NCC1=O TS59930 [0,0,0,0,0,1|1,0,0]=2 262 B8R1.3 C1CC(=O)NCC1N TS88548 [0,0,0,0,0,1|2,0,1]=4 263 B8R1.3 C=C1CCC(=C)CC1 TS04140 [0,0,0,0,0,1|3,0,0]=4 264 B8R1.3 CC1=NNC(=O)CC1 TS04298 [0,0,0,0,0,1|2,0,0]=3 265 B8R1.3 CC1CCC(=O)CC1 TS39765 [0,0,0,0,0,1|2,0,1]=4 266 B8R1.3 CN1CCC(=O)CC1 TS00486 [0,0,0,0,0,1|3,0,0]=4 267 B8R1.4 C1C(=O)COCC1=O TS39664 [0,0,0,0,0,1|1,0,0]=2 268 B8R1.4 C1C(=O)CSCC1=O TS86965 [0,0,0,0,0,1|1,0,0]=2 269 B8R1.4 C1C(=O)NC(=O)CN1 TS59350 [0,0,0,0,0,1|1,0,0]=2 270 B8R1.4 C1C(=O)OC(=O)CO1 TS32177 [0,0,0,0,0,1|0,0,0]=1 271 B8R1.4 C1C(=O)OC(=S)CO1 TS36655 [0,0,0,0,0,1|0,1,0]=2 272 B8R1.4 C1CC(=CC(=O)C1)Br TS13615 [0,0,0,0,0,1|2,0,0]=3 273 B8R1.4 C1CC(=CC(=O)C1)N TS39297 [0,0,0,0,0,1|2,0,0]=3 274 B8R1.4 C1CC(=O)CC(=O)C1 TS39841 [0,0,0,0,0,1|1,0,0]=2 275 B8R1.4 C1CC(=O)NC(=O)C1 TS04369 [0,0,0,0,0,1|1,0,0]=2 276 B8R1.4 C1CC(=O)OC(=O)C1 TS56168 [0,0,0,0,0,1|0,0,0]=1 277 B8R1.4 C1CNC(=O)CC1=O TS00654 [0,0,0,0,0,1|1,0,0]=2 278 B8R1.4 C1CNC(=O)CC1N TS02971 [0,0,0,0,0,1|2,0,1]=4 279 B8R1.4 C1CNC(=O)CC1O TS03134 [0,0,0,0,0,1|1,0,2]=4 280 B8R1.4 C1CNC(=O)C[C@@H]1O TS04536 [0,0,0,0,0,1|1,0,2]=4 281 B8R1.4 C1CNC(=O)NC1=O TS32045 [0,0,0,0,0,1|1,0,0]=2 282 B8R1.4 C1CNC(=O)OC1=O TS04515 [0,0,0,0,0,1|0,0,0]=1 283 B8R1.4 C1NC(=O)NC(=O)N1 TS04518 [0,0,0,0,0,1|2,0,0]=3 284 B8R1.4 CC1=CC(=O)CCC1 TS04198 [0,0,0,0,0,1|2,0,0]=3 285 B8R1.4 CC1=CCCC(=O)O1 TS31918 [0,0,0,0,0,1|1,0,0]=2 286 B8R1.4 CC1CC(=O)CCN1 TS59976 [0,0,0,0,0,1|2,0,1]=4 287 B8R1.4 CC1CC(=O)CCO1 TS87534 [0,0,0,0,0,1|2,0,1]=4 288 B8R1.4 CC1CCCC(=O)O1 TS04447 [0,0,0,0,0,1|1,0,1]=3 289 B8R1.4 CC1CCOC(=O)C1 TS32063 [0,0,0,0,0,1|2,0,1]=4 290 B8R1.4 CN1CCCC(=O)C1 TS46998 [0,0,0,0,0,1|3,0,0]=4 291 B8R1.4 C[C@@H]1CC(=O)CCO1 TS91794 [0,0,0,0,0,1|2,0,1]=4 292 B8R1.4 C[C@@H]1CCCC(=O)C1 TS31940 [0,0,0,0,0,1|2,0,1]=4 293 B8R1.4 C[C@@H]1CCCC(=O)O1 TS04430 [0,0,0,0,0,1|1,0,1]=3 294 B8R1.4 C[C@@H]1COCC(=O)N1 TS04524 [0,0,0,0,0,1|2,0,1]=4 295 B8R1.4 C[C@H]1CC(=O)CCO1 TS86799 [0,0,0,0,0,1|2,0,1]=4 296 B8R1.4 c1[nH]c(=O)[nH]c(=O)n1 TS16779 [0,0,0,0,0,1|2,0,1]=4 297 B8R1.4 c1c[nH]c(=O)[nH]c1=O TS04273 [0,0,0,0,0,1|1,0,2]=4 298 B8R1.4 c1c[nH]c(=O)[nH]c1=O TS04421 [0,0,0,0,0,1|1,0,2]=4 299 B5R0.1 C#CCC(=O)O TS03477 [1,0,1,0,0,0|0,0,2]=4 300 B5R0.1 C(=CCl)C(=O)O TS31733 [1,0,1,0,0,0|1,0,1]=4 301 B5R0.1 C(=CCl)C(=O)O TS59459 [1,0,1,0,0,0|1,0,1]=4 302 B5R0.1 C(=CI)C(=O)O TS53940 [1,0,1,0,0,0|1,0,1]=4 303 B5R0.1 C(=O)NC(=O)N TS71797 [1,0,1,0,0,0|2,0,0]=4 304 B5R0.1 C(C#N)C(=O)O TS71730 [1,0,1,0,0,0|1,0,1]=4 305 B5R0.1 C(CBr)C(=O)N TS10109 [1,0,1,0,0,0|2,0,0]=4 306 B5R0.1 C(CBr)C(=O)O TS09493 [1,0,1,0,0,0|1,0,0]=3 307 B5R0.1 C(CCl)C(=O)Cl TS00146 [1,0,1,0,0,0|2,0,0]=4 308 B5R0.1 C(CCl)C(=O)N TS04118 [1,0,1,0,0,0|2,0,0]=4 309 B5R0.1 C(CCl)C(=O)O TS04159 [1,0,1,0,0,0|1,0,0]=3 310 B5R0.1 C(CI)C(=O)O TS18918 [1,0,1,0,0,0|1,0,0]=3 311 B5R0.1 C(CN)C(=O)N TS36032 [1,0,1,0,0,0|2,0,0]=4 312 B5R0.1 C(CN)C(=O)O TS02667 [1,0,1,0,0,0|1,0,0]=3 313 B5R0.1 C(CO)C(=O)O TS16373 [1,0,1,0,0,0|0,0,1]=3 314 B5R0.1 C(CP(=O)O)N TS94065 [1,0,1,0,0,0|2,0,0]=4 315 B5R0.1 C(CS(=O)O)N TS31804 [1,0,1,0,0,0|2,0,0]=4 316 B5R0.1 C(CS)C(=O)O TS04091 [1,0,1,0,0,0|0,1,0]=3 317 B5R0.1 C=CCC(=O)O TS03525 [1,0,1,0,0,0|0,0,1]=3 318 B5R0.1 C=CCP(=O)O TS31725 [1,0,1,0,0,0|1,0,1]=4 319 B5R0.1 C=COC(=O)Cl TS31731 [1,0,1,0,0,0|1,0,1]=4 320 B5R0.1 C=COC(=O)N TS03553 [1,0,1,0,0,0|1,0,1]=4 321 B5R0.1 CC(=CC=O)C TS03497 [1,0,1,0,0,0|2,0,0]=4 322 B5R0.1 CC(=O)CCO TS39752 [1,0,1,0,0,0|1,0,1]=4 323 B5R0.1 CC(=O)CCS TS31678 [1,0,1,0,0,0|1,1,0]=4 324 B5R0.1 CC(=O)COC TS03573 [1,0,1,0,0,0|2,0,0]=4 325 B5R0.1 CC(=O)CSC TS31685 [1,0,1,0,0,0|2,0,0]=4 326 B5R0.1 CC(=O)NSC TS31708 [1,0,1,0,0,0|2,0,0]=4 327 B5R0.1 CC(=O)OC=C TS03528 [1,0,1,0,0,0|0,0,1]=3 328 B5R0.1 CC(=O)OC=O TS71794 [1,0,1,0,0,0|0,0,0]=2 329 B5R0.1 CC(=O)OCBr TS16534 [1,0,1,0,0,0|1,0,1]=4 330 B5R0.1 CC(=O)OCCl TS55809 [1,0,1,0,0,0|1,0,1]=4 331 B5R0.1 CC(=O)O[Hg]C TS30965 [1,0,1,0,0,0|1,0,0]=3 332 B5R0.1 CC(C)OC=O TS03580 [1,0,1,0,0,0|1,0,1]=4 333 B5R0.1 CC(CC=O)O TS03574 [1,0,1,0,0,0|1,0,1]=4 334 B5R0.1 CC=CC(=O)C TS03499 [1,0,1,0,0,0|1,0,0]=3 335 B5R0.1 CC=CC(=O)Cl TS04051 [1,0,1,0,0,0|2,0,0]=4 336 B5R0.1 CC=CC(=O)N TS03508 [1,0,1,0,0,0|2,0,0]=4 337 B5R0.1 CC=CC(=O)O TS03526 [1,0,1,0,0,0|1,0,1]=4 338 B5R0.1 CC=CC(=O)[O-] TS05036 [1,0,1,0,0,0|2,0,0]=4 339 B5R0.1 CCCC(=O)Br TS40964 [1,0,1,0,0,0|1,0,1]=4 340 B5R0.1 CCCC(=O)C TS71754 [1,0,1,0,0,0|1,0,1]=4 341 B5R0.1 CCCC(=O)Cl TS16539 [1,0,1,0,0,0|1,0,1]=4 342 B5R0.1 CCCC(=O)N TS03561 [1,0,1,0,0,0|1,0,1]=4 343 B5R0.1 CCCC(=O)O TS03572 [1,0,1,0,0,0|0,0,1]=3 344 B5R0.1 CCCC(=O)O TS63934 [1,0,1,0,0,0|0,0,1]=3 345 B5R0.1 CCCC(=O)[O-] TS04184 [1,0,1,0,0,0|0,0,2]=4 346 B5R0.1 CCCC(=O)[O-] TS04232 [1,0,1,0,0,0|0,0,2]=4 347 B5R0.1 CCCC(=O)[O-] TS44539 [1,0,1,0,0,0|0,0,2]=4 348 B5R0.1 CCCC(=S)O TS04825 [1,0,1,0,0,0|0,1,1]=4 349 B5R0.1 CCNC(=O)C TS03563 [1,0,1,0,0,0|1,0,1]=4 350 B5R0.1 CCOC(=C)C TS71753 [1,0,1,0,0,0|1,0,1]=4 351 B5R0.1 CCOC(=O)C TS03585 [1,0,1,0,0,0|0,0,1]=3 352 B5R0.1 CCOC(=O)C TS03625 [1,0,1,0,0,0|0,0,1]=3 353 B5R0.1 CCOC(=O)C TS71827 [1,0,1,0,0,0|0,0,1]=3 354 B5R0.1 CCOC(=O)Cl TS56143 [1,0,1,0,0,0|1,0,1]=4 355 B5R0.1 CCOC(=O)N TS59479 [1,0,1,0,0,0|1,0,1]=4 356 B5R0.1 CCOC(=S)C TS31684 [1,0,1,0,0,0|0,1,1]=4 357 B5R0.1 CNCC(=O)O TS34582 [1,0,1,0,0,0|1,0,1]=4 358 B5R0.1 CNCC(=O)O TS36080 [1,0,1,0,0,0|1,0,1]=4 359 B5R0.1 COCC(=O)O TS03620 [1,0,1,0,0,0|1,0,1]=4 360 B5R0.2 C(=O)NNC=O TS03566 [1,0,1,0,0,0|2,0,0]=4 361 B5R0.2 C(CC#N)C=O TS71698 [1,0,1,0,0,0|1,0,1]=4 362 B5R0.2 C(CC=O)C=O TS03527 [1,0,1,0,0,0|0,0,0]=2 363 B5R0.2 C(CC=O)C=O TS58456 [1,0,1,0,0,0|0,0,0]=2 364 B5R0.2 C=CCCC=C TS39876 [1,0,1,0,0,0|2,0,0]=4 365 B5R0.2 C=CCCC=O TS03486 [1,0,1,0,0,0|1,0,0]=3 366 B5R0.2 C=CCCCO TS33172 [1,0,1,0,0,0|1,0,1]=4 367 B5R0.2 C=CCNC=O TS03504 [1,0,1,0,0,0|2,0,0]=4 368 B5R0.2 C=CCOC=O TS71740 [1,0,1,0,0,0|2,0,0]=4 369 B5R0.2 CCC=CC=C TS03467 [1,0,1,0,0,0|2,0,0]=4 370 B5R0.2 CCC=CC=O TS03498 [1,0,1,0,0,0|1,0,0]=3 371 B5R0.2 CCCCC=O TS71764 [1,0,1,0,0,0|1,0,1]=4 372 B5R0.2 CCCOC=C TS29507 [1,0,1,0,0,0|1,0,1]=4 373 B5R0.2 CCCOC=O TS03584 [1,0,1,0,0,0|0,0,1]=3 374 B5R0.2 CCCON=O TS71824 [1,0,1,0,0,0|1,0,1]=4 375 B5R0.2 COC=CC=O TS71739 [1,0,1,0,0,0|2,0,0]=4 376 B5R0.3 C=CC(=O)CBr TS00417 [1,0,1,0,0,0|2,0,0]=4 377 B5R0.3 CC=C(C)C=O TS03488 [1,0,1,0,0,0|1,0,1]=4 378 B5R0.3 CC=C(C=O)Cl TS04052 [1,0,1,0,0,0|1,0,1]=4 379 B5R0.3 CCC(=C)C=C TS71686 [1,0,1,0,0,0|2,0,0]=4 380 B5R0.3 CCC(=O)C=C TS03496 [1,0,1,0,0,0|1,0,0]=3 381 B5R0.3 CCC(=O)C=O TS03524 [1,0,1,0,0,0|0,0,0]=2 382 B5R0.3 CCC(=O)CBr TS00020 [1,0,1,0,0,0|1,0,1]=4 383 B5R0.3 CCC(=O)CC TS00240 [1,0,1,0,0,0|1,0,1]=4 384 B5R0.3 CCC(=O)CCl TS31736 [1,0,1,0,0,0|1,0,1]=4 385 B5R0.3 CCC(=O)CO TS05538 [1,0,1,0,0,0|0,0,2]=4 386 B5R0.3 CCC(=O)NC TS03562 [1,0,1,0,0,0|1,0,1]=4 387 B5R0.3 CCC(=O)NN TS03589 [1,0,1,0,0,0|2,0,0]=4 388 B5R0.3 CCC(=O)OC TS03587 [1,0,1,0,0,0|0,0,1]=3 389 B5R0.3 CCC(=S)OC TS31680 [1,0,1,0,0,0|0,1,1]=4 390 B5R0.3 CCC(C)C=O TS03536 [1,0,1,0,0,0|1,0,1]=4 391 B5R0.3 COC(=O)C=C TS03529 [1,0,1,0,0,0|2,0,0]=4 392 B5R0.3 COC(=O)C=O TS65230 [1,0,1,0,0,0|1,0,0]=3 393 B5R0.3 COC(=O)CBr TS08895 [1,0,1,0,0,0|1,0,1]=4 394 B5R0.3 COC(=O)CCl TS39826 [1,0,1,0,0,0|1,0,1]=4 395 B5R0.3 COC(=O)CF TS65235 [1,0,1,0,0,0|1,0,1]=4 396 B5R0.3 COC(=O)CN TS36079 [1,0,1,0,0,0|1,0,1]=4 397 B5R0.3 COC(=O)CN TS93910 [1,0,1,0,0,0|1,0,1]=4 398 B5R0.3 COC(=O)CO TS03617 [1,0,1,0,0,0|1,0,1]=4 399 B5R0.3 COC(=O)CS TS39888 [1,0,1,0,0,0|1,0,1]=4 400 B5R0.3 COC(=O)OC TS33240 [1,0,1,0,0,0|1,0,1]=4 401 B5R1.1 C1C=CC=C1 TS02712 [2,0,0,0,0,0|1,0,1]=4 402 B5R1.1 C1CC=CC1 TS70869 [2,0,0,0,0,0|1,0,1]=4 403 B5R1.1 C1CCOC1 TS24765 [2,0,0,0,0,0|0,0,2]=4 404 B5R1.1 C1CCOC1 TS39373 [2,0,0,0,0,0|0,0,2]=4 405 B5R1.1 C1CCOC1 TS44432 [2,0,0,0,0,0|0,0,2]=4 406 B5R1.1 C1CCOC1 TS48211 [2,0,0,0,0,0|0,0,2]=4 407 B5R1.1 C1CCOC1 TS60631 [2,0,0,0,0,0|0,0,2]=4 408 B5R1.1 C1CCOC1 TS63866 [2,0,0,0,0,0|0,0,2]=4 409 B5R1.1 C1CCOC1 TS71600 [2,0,0,0,0,0|0,0,2]=4 410 B5R1.1 C1CCOC1 TS80255 [2,0,0,0,0,0|0,0,2]=4 411 B5R1.1 C1CNN=C1 TS03359 [2,0,0,0,0,0|2,0,0]=4 412 B5R1.1 C1COC=C1 TS07898 [2,0,0,0,0,0|0,0,2]=4 413 B5R1.1 C1COC=N1 TS03370 [2,0,0,0,0,0|1,0,1]=4 414 B5R1.1 c1ccoc1 TS70860 [2,0,0,0,0,0|0,0,2]=4 415 B5R1.1 c1cocn1 TS03082 [2,0,0,0,0,0|1,0,1]=4 416 B7R0.2 CC(=O)CC(=O)NC TS04520 [0,1,1,0,0,0|2,0,0]=4 417 B7R0.2 CC(=O)CC(=O)OC TS32187 [0,1,1,0,0,0|2,0,0]=4 418 B7R0.2 CC(=O)NC(=O)CN TS32199 [0,1,1,0,0,0|2,0,0]=4 419 B7R0.2 CC(=O)NC(=O)NC TS32196 [0,1,1,0,0,0|2,0,0]=4 420 B7R0.2 CCC(=O)CC(=O)C TS00653 [0,1,1,0,0,0|1,0,0]=3 421 B7R0.2 CCC(C)OC(=O)C TS32210 [0,1,1,0,0,0|1,0,1]=4 422 B7R0.2 CCC(C)OC(=O)Cl TS06133 [0,1,1,0,0,0|1,0,1]=4 423 B7R0.2 COC(=O)CC(=O)[O-] TS04695 [0,1,1,0,0,0|2,0,0]=4 424 B7R0.2 COC(=O)NC(=O)N TS04702 [0,1,1,0,0,0|2,0,0]=4 425 B7R0.3 C=CCOC(=O)CCl TS05941 [0,1,1,0,0,0|2,0,0]=4 426 B7R0.3 CCC(=O)OCC#C TS31921 [0,1,1,0,0,0|1,0,1]=4 427 B7R0.3 CCC(=O)OCC=C TS04450 [0,1,1,0,0,0|1,0,0]=3 428 B7R0.3 CCC(=S)OCC=C TS05577 [0,1,1,0,0,0|1,1,0]=4 429 B7R0.3 COC(=O)C=CC=O TS04424 [0,1,1,0,0,0|2,0,0]=4 430 B7R0.3 COC(=O)CCC=O TS02246 [0,1,1,0,0,0|2,0,0]=4 431 B7R0.3 COC(=O)CNC=O TS32271 [0,1,1,0,0,0|2,0,0]=4 432 B7R0.3 COC(=O)OCC=C TS94827 [0,1,1,0,0,0|2,0,0]=4 433 B7R0.5 CC(=C)C(=O)OC=C TS31917 [0,1,1,0,0,0|1,0,1]=4 434 B7R0.5 CCOC(=O)C(C)Br TS55906 [0,1,1,0,0,0|1,0,1]=4 435 B7R0.5 CCOC(=O)C(C)C TS32217 [0,1,1,0,0,0|1,0,1]=4 436 B7R0.5 CCOC(=O)C(C)Cl TS55916 [0,1,1,0,0,0|1,0,1]=4 437 B7R0.5 CCOC(=O)C(C)F TS32420 [0,1,1,0,0,0|1,0,1]=4 438 B7R0.5 CCOC(=O)C(C)N TS55877 [0,1,1,0,0,0|1,0,1]=4 439 B7R0.5 CCOC(=O)C(C)O TS04714 [0,1,1,0,0,0|1,0,1]=4 440 B7R0.5 CCOC(=O)C(C)S TS05920 [0,1,1,0,0,0|1,0,1]=4 441 B7R0.5 CCOC(=O)[C@@H](C)N TS41313 [0,1,1,0,0,0|1,0,1]=4 442 B7R0.5 CCOC(=O)[C@@H](C)O TS08773 [0,1,1,0,0,0|1,0,1]=4 443 B7R0.5 CCOC(=O)[C@H](C)Cl TS06132 [0,1,1,0,0,0|1,0,1]=4 444 B7R0.5 CCOC(=O)[C@H](C)N TS02287 [0,1,1,0,0,0|1,0,1]=4 445 B7R0.5 CCOC(=O)[C@H](C)O TS04715 [0,1,1,0,0,0|1,0,1]=4 446 B7R0.7 CC=CC(=O)OC=C TS31901 [0,1,1,0,0,0|1,0,1]=4 447 B7R0.7 CCCC(=O)OC=C TS04453 [0,1,1,0,0,0|1,0,0]=3 448 B7R0.7 CCCC(=O)OCC TS32219 [0,1,1,0,0,0|1,0,1]=4 449 B7R0.7 CCCC(=O)OCCl TS55810 [0,1,1,0,0,0|1,0,1]=4 450 B7R0.7 CCNC(=O)OCC TS04671 [0,1,1,0,0,0|1,0,1]=4 451 B7R0.7 CCOC(=O)C=CC TS04436 [0,1,1,0,0,0|2,0,0]=4 452 B7R0.7 CCOC(=O)C=CI TS52258 [0,1,1,0,0,0|2,0,0]=4 453 B7R0.7 CCOC(=O)CC=C TS04444 [0,1,1,0,0,0|2,0,0]=4 454 B7R0.7 CCOC(=O)CCBr TS08511 [0,1,1,0,0,0|1,0,1]=4 455 B7R0.7 CCOC(=O)CCCl TS66003 [0,1,1,0,0,0|1,0,1]=4 456 B7R0.7 CCOC(=O)CCI TS56139 [0,1,1,0,0,0|1,0,1]=4 457 B7R0.7 CCOC(=O)CCN TS01886 [0,1,1,0,0,0|1,0,1]=4 458 B7R0.7 CCOC(=O)CCN TS04667 [0,1,1,0,0,0|1,0,1]=4 459 B7R0.7 CCOC(=O)CCS TS05923 [0,1,1,0,0,0|1,0,1]=4 460 B7R0.7 CCOC(=O)CC[Zn+] TS62340 [0,1,1,0,0,0|1,0,1]=4 461 B7R0.7 CCOC(=O)CNC TS01479 [0,1,1,0,0,0|1,0,1]=4 462 B7R0.7 CCOC(=O)COC TS32327 [0,1,1,0,0,0|1,0,1]=4 463 B7R0.7 CCOC(=O)CSC TS05917 [0,1,1,0,0,0|1,0,1]=4 464 B7R0.7 CCOC(=O)N=C=O TS08726 [0,1,1,0,0,0|1,0,1]=4 465 B7R0.7 CCOC(=O)OCC TS32315 [0,1,1,0,0,0|1,0,1]=4 466 B7R0.7 CCOC(=O)OCCl TS37245 [0,1,1,0,0,0|1,0,1]=4 467 B7R0.12 CCC(CC)OC=O TS32223 [0,1,1,0,0,0|1,0,1]=4 468 B7R0.9 CC(=O)CS(=O)(=O)C TS36997 [0,1,1,0,0,0|2,0,0]=4 469 B7R0.9 CC(=O)OC(C)(C)C TS33213 [0,1,1,0,0,0|1,0,1]=4 470 B7R0.9 CC(=O)OP(=O)([O-])[O-] TS10103 [0,1,1,0,0,0|2,0,0]=4 471 B7R0.9 CC(=O)OP(=O)([O-])[O-] TS15216 [0,1,1,0,0,0|2,0,0]=4 472 B7R0.9 CC(=O)O[Si](C)(C)C TS05784 [0,1,1,0,0,0|1,1,0]=4 473 B7R0.16 CC(=O)N(C)C(=O)C TS04528 [0,1,1,0,0,0|1,0,0]=3 474 B7R0.16 CC(C(=O)C)C(=O)C TS32068 [0,1,1,0,0,0|1,0,0]=3 475 B7R0.4 C(C#N)SCC(=O)O TS36584 [0,1,1,0,0,0|1,0,1]=4 476 B7R0.4 C(CC(=O)O)CON TS18930 [0,1,1,0,0,0|0,0,2]=4 477 B7R0.4 C(CCBr)CC(=O)O TS14721 [0,1,1,0,0,0|1,0,1]=4 478 B7R0.4 C(CCCl)CC(=O)O TS06138 [0,1,1,0,0,0|1,0,1]=4 479 B7R0.4 C(CCN)CC(=O)O TS04661 [0,1,1,0,0,0|1,0,1]=4 480 B7R0.4 C(CCN)CC(=O)O TS41314 [0,1,1,0,0,0|1,0,1]=4 481 B7R0.4 C(CCl)OCC(=O)O TS37248 [0,1,1,0,0,0|1,0,1]=4 482 B7R0.4 C(CNCC(=O)O)N TS32336 [0,1,1,0,0,0|1,0,1]=4 483 B7R0.4 C=CCCCC(=O)O TS04449 [0,1,1,0,0,0|1,0,0]=3 484 B7R0.4 C=CCNCC(=O)O TS41063 [0,1,1,0,0,0|1,0,0]=3 485 B7R0.4 CC(=O)OCCC=C TS04442 [0,1,1,0,0,0|2,0,0]=4 486 B7R0.4 CCC=CCC(=O)O TS04425 [0,1,1,0,0,0|1,0,1]=4 487 B7R0.4 CCCCCC(=O)O TS32204 [0,1,1,0,0,0|1,0,1]=4 488 B7R0.4 CCCNCC(=O)O TS04670 [0,1,1,0,0,0|1,0,1]=4 489 B7R0.4 CCCOCC(=O)O TS32314 [0,1,1,0,0,0|1,0,1]=4 490 B7R0.4 CCCSCC(=O)O TS05921 [0,1,1,0,0,0|1,0,1]=4 491 B7R0.4 CCOCCC(=O)O TS32325 [0,1,1,0,0,0|1,0,1]=4 492 B7R0.4 CNCCCC(=O)O TS41308 [0,1,1,0,0,0|1,0,1]=4 493 B7R0.6 C(=CC(=O)O)C(=O)N TS32144 [0,1,1,0,0,0|0,0,2]=4 494 B7R0.6 C(=CC(=O)O)C(=O)O TS32176 [0,1,1,0,0,0|0,0,2]=4 495 B7R0.6 C(=CC(=O)[O-])C(=O)O TS37153 [0,1,1,0,0,0|0,0,2]=4 496 B7R0.6 C(C(=O)O)NC(=N)N TS32278 [0,1,1,0,0,0|2,0,0]=4 497 B7R0.6 C(C(=O)O)NC(=O)N TS04703 [0,1,1,0,0,0|1,0,0]=3 498 B7R0.6 C(C(=O)O)SC(=N)N TS05895 [0,1,1,0,0,0|2,0,0]=4 499 B7R0.6 C(C(=O)[O-])NC(=O)O TS11651 [0,1,1,0,0,0|1,0,0]=3 500 B7R0.6 C(CC(=O)Cl)C(=O)Cl TS41481 [0,1,1,0,0,0|1,0,0]=3 501 B7R0.6 C(CC(=O)N)C(=O)N TS32194 [0,1,1,0,0,0|1,0,0]=3 502 B7R0.6 C(CC(=O)O)C(=O)N TS32275 [0,1,1,0,0,0|0,0,0]=2 503 B7R0.6 C(CC(=O)O)C(=O)O TS04698 [0,1,1,0,0,0|0,0,0]=2 504 B7R0.6 C(CC(=O)O)C(=O)O TS79519 [0,1,1,0,0,0|0,0,0]=2 505 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS10145 [0,1,1,0,0,0|0,0,1]=3 506 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS12951 [0,1,1,0,0,0|0,0,1]=3 507 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS13459 [0,1,1,0,0,0|0,0,1]=3 508 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS24612 [0,1,1,0,0,0|0,0,1]=3 509 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS29264 [0,1,1,0,0,0|0,0,1]=3 510 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS30760 [0,1,1,0,0,0|0,0,1]=3 511 B7R0.6 C(CC(=O)[O-])C(=O)[O-] TS84663 [0,1,1,0,0,0|0,0,1]=3 512 B7R0.6 C(C[N+](=O)[O-])C(=O)O TS32372 [0,1,1,0,0,0|1,0,0]=3 513 B7R0.6 CC(=C)CCC(=O)C TS04310 [0,1,1,0,0,0|2,0,0]=4 514 B7R0.6 CC(=CCC(=O)O)C TS04452 [0,1,1,0,0,0|1,0,1]=4 515 B7R0.6 CC(=O)C=CC(=O)O TS32041 [0,1,1,0,0,0|0,0,2]=4 516 B7R0.6 CC(=O)CCC(=O)C TS00680 [0,1,1,0,0,0|1,0,0]=3 517 B7R0.6 CC(=O)CCC(=O)O TS64917 [0,1,1,0,0,0|0,0,0]=2 518 B7R0.6 CC(=O)CNC(=O)C TS01998 [0,1,1,0,0,0|2,0,0]=4 519 B7R0.6 CC(=O)COC(=O)C TS32186 [0,1,1,0,0,0|2,0,0]=4 520 B7R0.6 CC(=O)NCC(=O)O TS33214 [0,1,1,0,0,0|1,0,0]=3 521 B7R0.6 CC(=O)OCC(=O)Cl TS37071 [0,1,1,0,0,0|2,0,0]=4 522 B7R0.6 CC(=O)OCC(=O)O TS04693 [0,1,1,0,0,0|1,0,0]=3 523 B7R0.6 CC(C)CCC(=O)O TS32208 [0,1,1,0,0,0|1,0,1]=4 524 B7R0.6 C[S+](C)CCC(=O)O TS12940 [0,1,1,0,0,0|2,0,0]=4 525 B7R0.6 C[S+](C)CCC(=O)O TS21843 [0,1,1,0,0,0|2,0,0]=4 526 B7R1.1 C1CC(OC1)C=O TS16819 [1,1,0,0,0,0|0,0,2]=4 527 B7R1.1 c1c(ocn1)C=O TS01172 [1,1,0,0,0,0|1,0,1]=4 528 B7R1.1 c1cc(oc1)C=O TS03712 [1,1,0,0,0,0|0,0,2]=4 529 B7R1.1 c1coc(n1)C=O TS09404 [1,1,0,0,0,0|1,0,1]=4 530 B7R1.1 c1nnc(o1)C=O TS03752 [1,1,0,0,0,0|2,0,0]=4 531 B7R1.4 C1C(C(=O)NO1)N TS03929 [1,1,0,0,0,0|2,0,0]=4 532 B7R1.4 C1CC(=O)C(=C1)Br TS11349 [1,1,0,0,0,0|1,0,0]=3 533 B7R1.4 C1CC(C(=O)C1)Br TS55161 [1,1,0,0,0,0|1,0,1]=4 534 B7R1.4 C1CC(C(=O)C1)Cl TS04768 [1,1,0,0,0,0|1,0,1]=4 535 B7R1.4 C1CNC(=O)C1N TS94857 [1,1,0,0,0,0|1,0,1]=4 536 B7R1.4 C1CNC(=O)C1O TS02803 [1,1,0,0,0,0|1,0,1]=4 537 B7R1.4 C1CNC(=O)[C@H]1O TS31546 [1,1,0,0,0,0|1,0,1]=4 538 B7R1.4 C1COC(=O)C1Br TS65029 [1,1,0,0,0,0|0,0,1]=3 539 B7R1.4 C1COC(=O)C1O TS70622 [1,1,0,0,0,0|0,0,1]=3 540 B7R1.4 C1COC(=O)N1N TS03931 [1,1,0,0,0,0|1,0,1]=4 541 B7R1.4 C1COC(=O)N1N TS18967 [1,1,0,0,0,0|1,0,1]=4 542 B7R1.4 C1COC(=O)[C@@H]1N TS06210 [1,1,0,0,0,0|0,0,1]=3 543 B7R1.4 C1COC(=O)[C@H]1N TS37131 [1,1,0,0,0,0|0,0,1]=3 544 B7R1.4 C1CSC(=O)C1N TS41321 [1,1,0,0,0,0|0,1,1]=4 545 B7R1.4 C1CSC(=O)[C@H]1N TS41320 [1,1,0,0,0,0|0,1,1]=4 546 B7R1.4 C1[C@@H](C(=O)NO1)N TS31587 [1,1,0,0,0,0|2,0,0]=4 547 B7R1.4 C1[C@H](C(=O)NO1)N TS01419 [1,1,0,0,0,0|2,0,0]=4 548 B7R1.4 C=C1CCOC1=O TS46473 [1,1,0,0,0,0|0,0,2]=4 549 B7R1.4 CC1=CCCC1=O TS31367 [1,1,0,0,0,0|1,0,0]=3 550 B7R1.4 CC1=CCOC1=O TS03756 [1,1,0,0,0,0|2,0,0]=4 551 B7R1.4 CC1C(=O)CCO1 TS31501 [1,1,0,0,0,0|2,0,0]=4 552 B7R1.4 CC1C(=O)CCS1 TS04612 [1,1,0,0,0,0|2,0,0]=4 553 B7R1.4 CC1CCNC1=O TS70662 [1,1,0,0,0,0|1,0,1]=4 554 B7R1.4 CC1CCOC1=O TS59696 [1,1,0,0,0,0|0,0,1]=3 555 B7R1.4 CN1CCCC1=O TS46986 [1,1,0,0,0,0|1,0,1]=4 556 B7R1.14 C1COS(=O)(=O)C1 TS07867 [1,1,0,0,0,0|1,0,1]=4 557 B7R1.14 C1CS(=O)(=O)N=C1 TS89109 [1,1,0,0,0,0|2,0,0]=4 558 B7R1.8 C1CC(=O)C1CO TS92430 [0,1,0,0,1,0|0,0,2]=4 559 B7R1.15 c1c(c(=O)c1=O)[O-] TS32404 [0,1,0,0,1,0|0,0,2]=4 560 B9R1.1 C1CC(=O)CCC1C=O TS29491 [0,1,0,0,0,1|1,0,1]=4 561 B9R1.10 C1CS(=O)(=O)CCC1=O TS90251 [0,1,0,0,0,1|2,0,0]=4 562 B9R1.2 COC1=CC(=O)CCC1 TS05158 [0,1,0,0,0,1|1,0,1]=4 563 B9R1.3 C1CC(=C(C(=O)C1)Cl)O TS07278 [0,1,0,0,0,1|1,0,1]=4 564 B9R1.3 C1CC(=O)C(C(=O)C1)Br TS17220 [0,1,0,0,0,1|1,0,0]=3 565 B9R1.3 CC1C(=O)CCCC1=O TS05155 [0,1,0,0,0,1|1,0,0]=3 566 B9R1.34 C1C(=O)CC(=O)OC1=O TS05307 [0,1,0,0,0,1|0,0,0]=2 567 B9R1.34 C1C(=O)NC(=O)N=C1[O-] TS07626 [0,1,0,0,0,1|1,0,1]=4 568 B9R1.34 C1C(=O)NC(=O)NC1=O TS47182 [0,1,0,0,0,1|1,0,1]=4 569 B9R1.34 CC1CC(=CC(=O)C1)C TS36008 [0,1,0,0,0,1|2,0,0]=4 570 B9R1.34 CC1CC(=CC(=O)O1)O TS36271 [0,1,0,0,0,1|1,0,1]=4 571 B9R1.34 CC1CC(=O)CC(=O)C1 TS36118 [0,1,0,0,0,1|1,0,0]=3 572 B9R1.34 CC1CC(=O)NC(=O)N1 TS36285 [0,1,0,0,0,1|1,0,0]=3 573 B9R1.34 CC1CC(=O)OC(=O)C1 TS36277 [0,1,0,0,0,1|0,0,0]=2 574 B9R1.7 CCCC1CCC(=O)O1 TS36311 [0,2,0,0,0,0|1,0,1]=4 575 B9R1.7 CCOC1=CC(=O)CC1 TS36121 [0,2,0,0,0,0|1,0,1]=4 576 B9R1.21 c1cc(oc1C=O)C=O TS47261 [0,2,0,0,0,0|0,0,2]=4 577 B9R1.22 CCC1C(=O)NC(=O)N1 TS05314 [0,2,0,0,0,0|2,0,0]=4 578 B9R1.23 CC1C(=O)OC(=N1)CN TS05316 [0,2,0,0,0,0|2,0,0]=4 579 B9R1.35 C1CC(=O)CC1C(=O)O TS70700 [0,2,0,0,0,0|1,0,1]=4 580 B9R1.35 C1CC(=O)C[C@@H]1C(=O)O TS90178 [0,2,0,0,0,0|1,0,1]=4 581 B9R1.35 C1CC(=O)C[C@H]1C(=O)O TS86854 [0,2,0,0,0,0|1,0,1]=4 582 B9R1.35 C1CC(=O)NC1C(=O)O TS05440 [0,2,0,0,0,0|1,0,1]=4 583 B9R1.35 C1CC(=O)NC1C(=O)[O-] TS09995 [0,2,0,0,0,0|1,0,1]=4 584 B9R1.35 C1CC(=O)N[C@@H]1C(=O)N TS36282 [0,2,0,0,0,0|1,0,1]=4 585 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O TS05437 [0,2,0,0,0,0|1,0,1]=4 586 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] TS09996 [0,2,0,0,0,0|1,0,1]=4 587 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] TS34243 [0,2,0,0,0,0|1,0,1]=4 588 B9R1.35 C1CC(=O)N[C@H]1C(=O)O TS05430 [0,2,0,0,0,0|1,0,1]=4 589 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O TS59548 [0,2,0,0,0,0|0,0,1]=3 590 B9R1.35 CC(=O)C1CCC(=O)O1 TS36267 [0,2,0,0,0,0|0,0,1]=3 591 B9R1.132 CCC1=C(C(=O)CC1)O TS05152 [0,2,0,0,0,0|2,0,0]=4 592 B9R1.37 C1(=C(C(=O)OC1=O)Br)Br TS67787 [0,2,0,0,0,0|0,0,2]=4 593 B9R1.37 C1(=C(C(=O)OC1=O)Cl)Cl TS09043 [0,2,0,0,0,0|0,0,2]=4 594 B9R1.37 CC1=C(C(=O)OC1=O)C TS22983 [0,2,0,0,0,0|0,0,2]=4 595 B9R1.37 CC1=C(C(C(=O)O1)O)O TS36452 [0,2,0,0,0,0|1,0,1]=4 596 B9R1.37 CC1C(=O)CC(=O)C1=O TS05133 [0,2,0,0,0,0|1,0,1]=4 597 B9R1.37 CN1C(=O)C[C@@H](C1=O)O TS05438 [0,2,0,0,0,0|1,0,0]=3 598 B9R1.38 CC1(C(=O)NC(=O)N1)C TS36284 [0,2,0,0,0,0|2,0,0]=4 599 B9R1.38 CC1(C(=O)NC(=O)N1)O TS36458 [0,2,0,0,0,0|2,0,0]=4 600 B9R1.38 CC1(C(=O)NC(=O)O1)C TS36393 [0,2,0,0,0,0|2,0,0]=4 601 B9R1.38 CC1(CC(=O)OC1=C)C TS36116 [0,2,0,0,0,0|1,0,0]=3 602 B9R1.38 CC1(CC(=O)OC1=O)C TS36281 [0,2,0,0,0,0|0,0,0]=2 603 B9R1.27 C1CC(=O)N(C1=O)CO TS05432 [0,2,0,0,0,0|1,0,0]=3 604 B9R1.27 C=CN1C(=O)CCC1=O TS05071 [0,2,0,0,0,0|1,0,0]=3 605 B9R1.27 CCC1C(=O)CCC1=O TS36119 [0,2,0,0,0,0|1,0,0]=3 606 B9R1.27 CCN1C(=O)CCC1=O TS36229 [0,2,0,0,0,0|1,0,0]=3 607 B7R1.3 C1CC=CC(=O)C1 TS39840 [0,0,1,1,0,0|2,0,0]=4 608 B7R1.3 C1CCOC(=O)C1 TS01892 [0,0,1,1,0,0|1,0,1]=4 609 B7R1.18 C1C(CN1)C(=O)O TS06212 [0,0,1,1,0,0|2,0,0]=4 610 B7R1.18 C1C(CN1)C(=O)O TS55737 [0,0,1,1,0,0|2,0,0]=4 611 B7R1.18 C1C(CO1)C(=O)O TS87729 [0,0,1,1,0,0|2,0,0]=4 612 B7R1.18 C1CC(C1)C(=O)O TS22946 [0,0,1,1,0,0|1,0,1]=4 613 B7R1.18 C1CNC1C(=O)O TS31540 [0,0,1,1,0,0|1,0,1]=4 614 B7R1.18 C1CNC1C(=O)O TS86021 [0,0,1,1,0,0|1,0,1]=4 615 B7R1.18 C1CN[C@@H]1C(=O)O TS08096 [0,0,1,1,0,0|1,0,1]=4 616 B7R1.18 C1CN[C@@H]1C(=O)O TS37132 [0,0,1,1,0,0|1,0,1]=4 617 B7R1.18 C1CN[C@H]1C(=O)O TS01418 [0,0,1,1,0,0|1,0,1]=4 618 B7R1.18 C1COC1C(=O)O TS32718 [0,0,1,1,0,0|0,0,2]=4 619 B9R2.25 C1C2C1C(=O)OC2=O TS04268 [0,0,0,1,0,1|0,0,0]=2 620 B9R2.25 C1C2N1C(=O)NC2=N TS04244 [0,0,0,1,0,1|2,0,0]=4 621 B9R2.39 C1C2CNC1C(=O)O2 TS04374 [0,0,0,1,0,1|1,0,1]=4 622 B5R0.5 C(=O)(C(=O)Cl)Cl TS39922 [0,0,1,0,1,0|2,0,0]=4 623 B5R0.5 C(=O)(C(=O)F)F TS71886 [0,0,1,0,1,0|2,0,0]=4 624 B5R0.5 C(=O)(C(=O)N)N TS03568 [0,0,1,0,1,0|2,0,0]=4 625 B5R0.5 C(=O)(C(=O)O)N TS01624 [0,0,1,0,1,0|2,0,0]=4 626 B5R0.5 C(=O)(C(=O)O)O TS03614 [0,0,1,0,1,0|2,0,0]=4 627 B5R0.5 C(=O)(C(=O)O)O TS07631 [0,0,1,0,1,0|2,0,0]=4 628 B5R0.5 C(=O)(C(=O)O)O TS11826 [0,0,1,0,1,0|2,0,0]=4 629 B5R0.5 C(=O)(C(=O)O)O TS40816 [0,0,1,0,1,0|2,0,0]=4 630 B5R0.5 C(=O)(C(=O)O)O TS63351 [0,0,1,0,1,0|2,0,0]=4 631 B5R0.5 C(=O)(C(=O)[O-])N TS04229 [0,0,1,0,1,0|2,0,0]=4 632 B5R0.5 C(=O)(C(=O)[O-])N TS36215 [0,0,1,0,1,0|2,0,0]=4 633 B5R0.5 C(=O)(C(=O)[O-])O TS05512 [0,0,1,0,1,0|2,0,0]=4 634 B5R0.5 C(=O)(C(=O)[O-])O TS36266 [0,0,1,0,1,0|2,0,0]=4 635 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05006 [0,0,1,0,1,0|2,0,0]=4 636 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05857 [0,0,1,0,1,0|2,0,0]=4 637 B5R0.5 C(=O)(C(=O)[O-])[O-] TS06648 [0,0,1,0,1,0|2,0,0]=4 638 B5R0.5 C(=O)(C(=O)[O-])[O-] TS13762 [0,0,1,0,1,0|2,0,0]=4 639 B5R0.5 C(=O)(C(=O)[O-])[O-] TS14333 [0,0,1,0,1,0|2,0,0]=4 640 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15086 [0,0,1,0,1,0|2,0,0]=4 641 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15286 [0,0,1,0,1,0|2,0,0]=4 642 B5R0.5 C(=O)(C(=O)[O-])[O-] TS17741 [0,0,1,0,1,0|2,0,0]=4 643 B5R0.5 C(=O)(C(=O)[O-])[O-] TS20296 [0,0,1,0,1,0|2,0,0]=4 644 B5R0.5 C(=O)(C(=O)[O-])[O-] TS24300 [0,0,1,0,1,0|2,0,0]=4 645 B5R0.5 C(=O)(C(=O)[O-])[O-] TS31568 [0,0,1,0,1,0|2,0,0]=4 646 B5R0.5 C(=O)(C(=O)[O-])[O-] TS35772 [0,0,1,0,1,0|2,0,0]=4 647 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72048 [0,0,1,0,1,0|2,0,0]=4 648 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72503 [0,0,1,0,1,0|2,0,0]=4 649 B5R0.5 C(=O)(C(=O)[O-])[O-] TS73371 [0,0,1,0,1,0|2,0,0]=4 650 B5R0.5 C(=O)(C(=O)[O-])[O-] TS74979 [0,0,1,0,1,0|2,0,0]=4 651 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75113 [0,0,1,0,1,0|2,0,0]=4 652 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75293 [0,0,1,0,1,0|2,0,0]=4 653 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75342 [0,0,1,0,1,0|2,0,0]=4 654 B5R0.5 C(=O)(C(=O)[O-])[O-] TS78240 [0,0,1,0,1,0|2,0,0]=4 655 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83830 [0,0,1,0,1,0|2,0,0]=4 656 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83860 [0,0,1,0,1,0|2,0,0]=4 657 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83891 [0,0,1,0,1,0|2,0,0]=4 658 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84091 [0,0,1,0,1,0|2,0,0]=4 659 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84176 [0,0,1,0,1,0|2,0,0]=4 660 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84599 [0,0,1,0,1,0|2,0,0]=4 661 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84655 [0,0,1,0,1,0|2,0,0]=4 662 B5R0.5 C(=O)(C(=O)[O-])[O-] TS94729 [0,0,1,0,1,0|2,0,0]=4 663 B5R0.5 CC(=C(C)Br)C TS07531 [0,0,1,0,1,0|2,0,0]=4 664 B5R0.5 CC(=C(C)C)C TS71721 [0,0,1,0,1,0|2,0,0]=4 665 B5R0.5 CC(=C(C)[NH3+])C TS04005 [0,0,1,0,1,0|2,0,0]=4 666 B5R0.5 CC(=C)C(=C)C TS71685 [0,0,1,0,1,0|2,0,0]=4 667 B5R0.5 CC(=C)C(=O)C TS03485 [0,0,1,0,1,0|1,0,0]=3 668 B5R0.5 CC(=C)C(=O)Cl TS56226 [0,0,1,0,1,0|2,0,0]=4 669 B5R0.5 CC(=C)C(=O)F TS03570 [0,0,1,0,1,0|2,0,0]=4 670 B5R0.5 CC(=C)C(=O)N TS71737 [0,0,1,0,1,0|2,0,0]=4 671 B5R0.5 CC(=C)C(=O)O TS56224 [0,0,1,0,1,0|2,0,0]=4 672 B5R0.5 CC(=C)C(=O)[O-] TS03649 [0,0,1,0,1,0|2,0,0]=4 673 B5R0.5 CC(=C)C(=O)[O-] TS04134 [0,0,1,0,1,0|2,0,0]=4 674 B5R0.5 CC(=C)C(=O)[O-] TS17588 [0,0,1,0,1,0|2,0,0]=4 675 B5R0.5 CC(=C)C(=O)[O-] TS17954 [0,0,1,0,1,0|2,0,0]=4 676 B5R0.5 CC(=C)C(=O)[O-] TS20934 [0,0,1,0,1,0|2,0,0]=4 677 B5R0.5 CC(=C)C(=O)[O-] TS25799 [0,0,1,0,1,0|2,0,0]=4 678 B5R0.5 CC(=C)C(=O)[O-] TS35997 [0,0,1,0,1,0|2,0,0]=4 679 B5R0.5 CC(=C)C(=O)[O-] TS45223 [0,0,1,0,1,0|2,0,0]=4 680 B5R0.5 CC(=C)C(=O)[O-] TS60851 [0,0,1,0,1,0|2,0,0]=4 681 B5R0.5 CC(=C)C(=O)[O-] TS67081 [0,0,1,0,1,0|2,0,0]=4 682 B5R0.5 CC(=C)C(=O)[O-] TS68528 [0,0,1,0,1,0|2,0,0]=4 683 B5R0.5 CC(=C)C(=O)[O-] TS70135 [0,0,1,0,1,0|2,0,0]=4 684 B5R0.5 CC(=C)C(=O)[O-] TS78671 [0,0,1,0,1,0|2,0,0]=4 685 B5R0.5 CC(=O)C(=O)C TS03530 [0,0,1,0,1,0|0,0,0]=2 686 B5R0.5 CC(=O)C(=O)O TS71795 [0,0,1,0,1,0|1,0,0]=3 687 B5R0.5 CC(=O)C(=O)[O-] TS04176 [0,0,1,0,1,0|1,0,0]=3 688 B5R0.5 CC(=O)C(=O)[O-] TS36114 [0,0,1,0,1,0|1,0,0]=3 689 B5R0.5 CC(=O)C(=O)[O-] TS44476 [0,0,1,0,1,0|1,0,0]=3 690 B5R0.5 CC(=O)C(=O)[O-] TS71885 [0,0,1,0,1,0|1,0,0]=3 691 B5R0.5 CC(=O)N(C)C TS03557 [0,0,1,0,1,0|2,0,0]=4 692 B5R0.5 CC(C(=O)C)Br TS40972 [0,0,1,0,1,0|1,0,1]=4 693 B5R0.5 CC(C(=O)C)Cl TS31738 [0,0,1,0,1,0|1,0,1]=4 694 B5R0.5 CC(C(=O)C)F TS71828 [0,0,1,0,1,0|1,0,1]=4 695 B5R0.5 CC(C(=O)C)O TS03581 [0,0,1,0,1,0|0,0,2]=4 696 B5R0.5 CC(C(=O)C)S TS60015 [0,0,1,0,1,0|0,1,1]=4 697 B5R0.5 CC(C)C(=O)C TS39716 [0,0,1,0,1,0|1,0,1]=4 698 B5R1.2 C1C(=O)CN1 TS03373 [1,0,0,0,1,0|1,0,1]=4 699 B5R1.2 C1C(=O)CN1 TS46446 [1,0,0,0,1,0|1,0,1]=4 700 B5R1.2 C1C(=O)CO1 TS70694 [1,0,0,0,1,0|1,0,1]=4 701 B5R1.2 C1C(=O)CS1 TS90454 [1,0,0,0,1,0|1,0,1]=4 702 B5R1.2 C1CC(=O)C1 TS01399 [1,0,0,0,1,0|0,0,1]=3 703 B5R1.2 C1CNC1=O TS55052 [1,0,0,0,1,0|1,0,0]=3 704 B5R1.2 C1COC1=O TS71591 [1,0,0,0,1,0|0,0,0]=2 705 B9R1.49 C1CC(=O)O[Ca]OC1=O TS17040 [0,0,0,0,0,2|0,0,0]=2 706 B9R1.49 C1CC(=O)O[Fe]OC1=O TS45070 [0,0,0,0,0,2|0,0,0]=2 707 B9R1.49 C1CC(=O)O[Zn]OC1=O TS47786 [0,0,0,0,0,2|0,0,0]=2 708 B9R1.48 C1CCC(=O)CC(=O)C1 TS36124 [0,0,0,0,0,2|1,0,0]=3 709 B9R1.48 C1CCC(=O)OC(=O)C1 TS36278 [0,0,0,0,0,2|0,0,0]=2