0 B4R0.1 C#C[C@H](C)N AB1311 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 C#C[C@H](C)N F31055 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C=C[C@H](C)N 81150 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 C=C[C@H](C)N C77628 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 C=C[C@H](C)N N11410 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CC(=N)NN C74999 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CC(C)CBr P19652 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CC[C@H](C)N 74047 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 C[C@H](Br)CN F11189 [0,0,0,0,0,0|3,0,1]=4 9 B4R0.1 C[C@H](Br)CO W17591 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.1 C[C@H](Cl)CN Y14715 [0,0,0,0,0,0|3,0,1]=4 11 B4R0.1 C[C@H](N)C#N I11084 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 C[C@H](N)CF AC1136 [0,0,0,0,0,0|3,0,1]=4 13 B4R0.1 C[C@H](N)CF AC6177 [0,0,0,0,0,0|3,0,1]=4 14 B4R0.1 C\C=C(\C)Br D93160 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 N=C(N)CO 20678 [0,0,0,0,0,0|4,0,0]=4 16 B4R0.1 NCC(=O)O A10882 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 NCC(=O)O T72551 [0,0,0,0,0,0|3,0,0]=3 18 B4R0.1 NNC(N)=O D77852 [0,0,0,0,0,0|3,0,0]=3 19 B4R0.1 O=C([O-])C[O-] 47204 [0,0,0,0,0,0|3,0,0]=3 20 B3R0.1 CCNN D79778 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.1 CCON C13232 [1,0,0,0,0,0|1,0,1]=3 22 B3R0.1 C[Se][Se]C H10908 [1,0,0,0,0,0|1,1,0]=3 23 B3R0.2 CC(=O)[O-] AC2626 [1,0,0,0,0,0|0,0,1]=2 24 B3R0.2 CC(=O)[O-] D70195 [1,0,0,0,0,0|0,0,1]=2 25 B3R0.2 CC(=O)[O-] I11566 [1,0,0,0,0,0|0,0,1]=2 26 B3R0.2 CC(Br)Br D78418 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.2 C[13C](=O)O 41422 [1,0,0,0,0,0|0,0,0]=1 28 B3R0.2 C[S+](C)C AC2631 [1,0,0,0,0,0|2,0,0]=3 29 B3R0.2 O=C([O-])[O-] AC2639 [1,0,0,0,0,0|1,0,1]=3 30 B3R0.2 O=C([O-])[O-] AC7869 [1,0,0,0,0,0|1,0,1]=3 31 B3R0.2 O=C([O-])[O-] F20746 [1,0,0,0,0,0|1,0,1]=3 32 B3R0.2 [13CH3]C(=O)O 41421 [1,0,0,0,0,0|0,0,0]=1 33 B3R0.2 [15NH2]C([15NH2])=O 41394 [1,0,0,0,0,0|2,0,0]=3 34 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.1 C=C(C)CON F31248 [0,1,0,0,0,0|2,0,0]=3 36 B5R0.1 CCC[C@H](C)N P14575 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.1 CCC[C@H](C)N Y10887 [0,1,0,0,0,0|2,0,1]=4 38 B5R0.1 CCOC(N)=S A11227 [0,1,0,0,0,0|1,1,0]=3 39 B5R0.1 CN(C)CCO D93012 [0,1,0,0,0,0|3,0,0]=4 40 B5R0.1 CNCC(=O)[O-] F20742 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.1 CNC[C@H](C)O AC1157 [0,1,0,0,0,0|1,0,2]=4 42 B5R0.1 CNC[C@H](C)O N12528 [0,1,0,0,0,0|1,0,2]=4 43 B5R0.1 COC[C@H](C)Br 78860 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.1 COC[C@H](C)N 25526 [0,1,0,0,0,0|1,0,1]=3 45 B5R0.1 COC[C@H](C)N D95458 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.1 COC[C@H](C)N W17998 [0,1,0,0,0,0|1,0,1]=3 47 B5R0.1 C[C@H](O)CCN 83616 [0,1,0,0,0,0|1,0,2]=4 48 B5R0.1 C[C@H](O)CON O10313 [0,1,0,0,0,0|1,0,2]=4 49 B5R0.1 C[S+](C)CCCl 77752 [0,1,0,0,0,0|3,0,0]=4 50 B5R0.1 C\C(I)=C/CI AC8880 [0,1,0,0,0,0|2,0,0]=3 51 B5R0.1 C\C(I)=C\CI AC3855 [0,1,0,0,0,0|2,0,0]=3 52 B5R0.1 N#CCC(=O)[O-] D70707 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.1 O=C(O)\C=C\Br AC1121 [0,1,0,0,0,0|2,0,1]=4 54 B5R0.1 O=C(O)\C=C\I W15430 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.3 C=C(C#N)CO W19656 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.3 C=C[C@H](C)ON F31247 [0,1,0,0,0,0|2,0,1]=4 57 B5R0.3 CCC(=O)CN S11993 [0,1,0,0,0,0|1,0,0]=2 58 B5R0.3 CC[C@H](C)CN 88665 [0,1,0,0,0,0|2,0,1]=4 59 B5R0.3 CC[PH](=O)CC C77650 [0,1,0,0,0,0|2,0,0]=3 60 B5R0.3 CN[C@@H](C)CO AC8719 [0,1,0,0,0,0|1,0,2]=4 61 B5R0.3 CN[C@@H](C)CO C77593 [0,1,0,0,0,0|1,0,2]=4 62 B5R0.3 CN[C@@H](C)CO D80042 [0,1,0,0,0,0|1,0,2]=4 63 B5R0.3 CN[C@@H](C)CO D80344 [0,1,0,0,0,0|1,0,2]=4 64 B5R0.3 CN[C@@H](C)CO D82586 [0,1,0,0,0,0|1,0,2]=4 65 B5R0.3 COC(=S)NN Y13479 [0,1,0,0,0,0|1,1,0]=3 66 B5R0.3 COC(=S)SC Y14680 [0,1,0,0,0,0|0,1,0]=2 67 B5R0.3 CO[C@@H](C)CN 91001 [0,1,0,0,0,0|1,0,1]=3 68 B5R0.3 CO[C@@H](C)CO 91002 [0,1,0,0,0,0|0,0,2]=3 69 B5R0.4 CNS(=O)(=O)Cl 29896 [0,1,0,0,0,0|3,0,0]=4 70 B5R0.4 CNS(N)(=O)=O F20082 [0,1,0,0,0,0|3,0,0]=4 71 B5R0.4 COS(=O)(=O)Cl I11450 [0,1,0,0,0,0|2,0,0]=3 72 B5R0.4 CO[P@@](C)(=O)Cl D95174 [0,1,0,0,0,0|1,0,0]=2 73 B5R0.4 C[Si](C)(C)ON 77601 [0,1,0,0,0,0|2,1,0]=4 74 B5R0.4 O=S(=O)(O)O[O-] D78337 [0,1,0,0,0,0|3,0,0]=4 75 B5R0.5 CC(=O)C(N)=S 93979 [0,1,0,0,0,0|2,0,0]=3 76 B5R0.5 CC(=O)[C@H](C)N D76571 [0,1,0,0,0,0|1,0,0]=2 77 B5R0.5 CC(=S)N(C)C 76921 [0,1,0,0,0,0|1,1,0]=3 78 B5R0.5 CN(C)C(=N)N 71417 [0,1,0,0,0,0|3,0,0]=4 79 B5R0.5 C[C@H](N)C(N)=O 25148 [0,1,0,0,0,0|2,0,0]=3 80 B5R0.5 C[C@H](O)C(=N)N 71516 [0,1,0,0,0,0|3,0,0]=4 81 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,1,0,0,0,0|1,0,2]=4 82 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,1,0,0,0,0|3,0,0]=4 83 B5R1.2 C=C1COC1 P17999 [0,0,0,1,0,0|3,0,0]=4 84 B5R1.2 C[C@H]1CCN1 98100 [0,0,0,1,0,0|2,0,1]=4 85 B5R1.2 C[C@H]1CCN1 P21034 [0,0,0,1,0,0|2,0,1]=4 86 B5R1.2 ClC1CCC1 T70092 [0,0,0,1,0,0|2,0,1]=4 87 B5R1.2 IC1CCC1 P17114 [0,0,0,1,0,0|2,0,1]=4 88 B5R1.4 CC1CC1N 72192 [0,0,0,1,0,0|2,0,1]=4 89 B5R1.4 CC1CC1N 72742 [0,0,0,1,0,0|2,0,1]=4 90 B5R1.5 CC1(C)CN1 56316 [0,0,0,1,0,0|2,0,1]=4 91 B5R1.5 CC1(O)CC1 83778 [0,0,0,1,0,0|1,0,2]=4 92 B2R0.1 CNC T70981 [2,0,0,0,0,0|1,0,0]=3 93 B2R0.1 CNN C10129 [2,0,0,0,0,0|2,0,0]=4 94 B2R0.1 CSC D78287 [2,0,0,0,0,0|0,1,0]=3 95 B4R0.2 BrCOCBr AC2225 [1,1,0,0,0,0|1,0,1]=4 96 B4R0.2 C=C\C=C/C T71862 [1,1,0,0,0,0|1,0,1]=4 97 B4R0.2 CCCCN T70838 [1,1,0,0,0,0|1,0,1]=4 98 B4R0.2 CCONC AT14498 [1,1,0,0,0,0|0,0,1]=3 99 B4R0.2 COCCI A50601 [1,1,0,0,0,0|0,0,1]=3 100 B4R0.2 CSCCN D73275 [1,1,0,0,0,0|0,1,1]=4 101 B4R0.2 N\C=C\C=O W10858 [1,1,0,0,0,0|1,0,1]=4 102 B4R0.3 CC(C)(Br)Br T71108 [1,1,0,0,0,0|1,0,1]=4 103 B4R0.3 CP(C)(C)=O F20530 [1,1,0,0,0,0|1,0,0]=3 104 B4R0.3 CS(=O)(=O)[O-] D91356 [1,1,0,0,0,0|1,0,1]=4 105 B4R0.3 CS(C)(=N)=O W15490 [1,1,0,0,0,0|1,0,0]=3 106 B4R0.3 C[N+](C)(C)C A11554 [1,1,0,0,0,0|2,0,0]=4 107 B4R0.3 C[N+](C)(C)[O-] A11929 [1,1,0,0,0,0|1,0,1]=4 108 B4R0.3 C[Si](C)(C)O 29085 [1,1,0,0,0,0|0,1,1]=4 109 B6R0.1 C=C=CC(=O)OC F20885 [0,2,0,0,0,0|0,0,1]=3 110 B6R0.1 CCNC(=O)CO 79517 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.1 CCO[C@@H](C)CO 91003 [0,2,0,0,0,0|0,0,2]=4 112 B6R0.1 CNC(=O)CCN C75423 [0,2,0,0,0,0|1,0,0]=3 113 B6R0.1 CNC(=O)CCO AC6610 [0,2,0,0,0,0|1,0,0]=3 114 B6R0.1 CNC(=O)CCS A11187 [0,2,0,0,0,0|1,0,0]=3 115 B6R0.1 COC(=O)C#CI E72701 [0,2,0,0,0,0|0,0,1]=3 116 B6R0.1 COC(=O)OCCl R10013 [0,2,0,0,0,0|0,0,0]=2 117 B6R0.1 COC(=O)\C=C\I C10406 [0,2,0,0,0,0|0,0,1]=3 118 B6R0.1 COC[C@@H](O)CN 94767 [0,2,0,0,0,0|0,0,2]=4 119 B6R0.1 NNC(=O)CCO C77491 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,2,0,0,0,0|1,0,1]=4 121 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,2,0,0,0,0|1,0,0]=3 122 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,2,0,0,0,0|1,0,0]=3 124 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,2,0,0,0,0|1,0,0]=3 125 B6R0.2 CC(C)CC(N)=O C75541 [0,2,0,0,0,0|2,0,0]=4 126 B6R0.2 CC(C)NC(N)=O 44261 [0,2,0,0,0,0|2,0,0]=4 127 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.3 C=C(CBr)C(=O)O 74879 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,2,0,0,0,0|2,0,0]=4 130 B6R0.3 CC(C)C(=O)CCl D94573 [0,2,0,0,0,0|1,0,0]=3 131 B6R0.3 CCN(C)C(C)=O F19909 [0,2,0,0,0,0|1,0,0]=3 132 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,2,0,0,0,0|1,0,1]=4 133 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.3 CN(C)C(=O)CN FD21613 [0,2,0,0,0,0|1,0,0]=3 135 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,2,0,0,0,0|1,0,0]=3 137 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,2,0,0,0,0|1,0,0]=3 138 B6R0.3 COC(=O)N(C)C D93880 [0,2,0,0,0,0|0,0,0]=2 139 B6R0.3 CSC(=S)N(C)C D93298 [0,2,0,0,0,0|0,2,0]=4 140 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,2,0,0,0,0|2,0,0]=4 141 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,2,0,0,0,0|2,0,0]=4 142 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,2,0,0,0,0|2,0,0]=4 143 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,2,0,0,0,0|2,0,0]=4 144 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,2,0,0,0,0|1,0,1]=4 145 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,2,0,0,0,0|1,0,1]=4 146 B6R0.3 C\C=C(\C)B(O)O A50050 [0,2,0,0,0,0|1,0,1]=4 147 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,2,0,0,0,0|2,0,0]=4 148 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,2,0,0,0,0|2,0,0]=4 149 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,2,0,0,0,0|2,0,0]=4 150 B6R0.3 NNC(=O)C(F)F A10612 [0,2,0,0,0,0|2,0,0]=4 151 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,2,0,0,0,0|2,0,0]=4 152 B6R0.3 O=C(CBr)C(Br)Br F16018 [0,2,0,0,0,0|2,0,0]=4 153 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,2,0,0,0,0|2,0,0]=4 154 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,2,0,0,0,0|2,0,0]=4 155 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,2,0,0,0,0|2,0,0]=4 156 B6R0.4 C#CCNC(C)=O 78861 [0,2,0,0,0,0|1,0,0]=3 157 B6R0.4 C#CCOC(C)C 79308 [0,2,0,0,0,0|1,0,1]=4 158 B6R0.4 C#CCOC(N)=O 79516 [0,2,0,0,0,0|1,0,0]=3 159 B6R0.4 C=C(C)CCCBr 71968 [0,2,0,0,0,0|2,0,0]=4 160 B6R0.4 C=CCCC(=O)Cl F16765 [0,2,0,0,0,0|2,0,0]=4 161 B6R0.4 CC(=O)CCC=O P17049 [0,2,0,0,0,0|1,0,0]=3 162 B6R0.4 CC(=O)CCCBr 25631 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.4 CC(=O)OCCN W11955 [0,2,0,0,0,0|0,0,0]=2 164 B6R0.4 CC(C)OCCBr 33996 [0,2,0,0,0,0|1,0,1]=4 165 B6R0.4 CC(C)OCCN T71353 [0,2,0,0,0,0|1,0,1]=4 166 B6R0.4 CCOCC(=O)O D73862 [0,2,0,0,0,0|1,0,0]=3 167 B6R0.4 CCOC[C@H](C)N 75202 [0,2,0,0,0,0|1,0,1]=4 168 B6R0.4 COC=CC(=O)O D97266 [0,2,0,0,0,0|1,0,0]=3 169 B6R0.4 NC(=O)OCCO A11395 [0,2,0,0,0,0|1,0,0]=3 170 B6R0.4 NCCCC(N)=O C72206 [0,2,0,0,0,0|2,0,0]=4 171 B6R0.4 O=C(O)\C=C\CCl 11303 [0,2,0,0,0,0|2,0,0]=4 172 B6R0.4 O=C([O-])CNCO F20522 [0,2,0,0,0,0|2,0,0]=4 173 B6R0.5 CCOS(=O)(=O)Cl FD10603 [0,2,0,0,0,0|2,0,0]=4 174 B6R0.5 CS(=O)(=O)CCBr AC1299 [0,2,0,0,0,0|2,0,0]=4 175 B6R0.8 CCS(=O)(=O)CCl 72654 [0,2,0,0,0,0|2,0,0]=4 176 B6R0.8 CNS(=O)(=O)NC D93445 [0,2,0,0,0,0|2,0,0]=4 177 B6R0.8 COC(C)(C)CBr 71702 [0,2,0,0,0,0|1,0,1]=4 178 B6R0.9 CO[C@@H](CN)CO P20679 [0,2,0,0,0,0|0,0,2]=4 179 B6R0.9 C\N=C(/NC)SC 66736 [0,2,0,0,0,0|1,1,0]=4 180 B6R0.7 CC(=O)C(C)(C)N 71804 [0,2,0,0,0,0|1,0,0]=3 181 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,2,0,0,0,0|2,0,0]=4 182 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,2,0,0,0,0|2,0,0]=4 183 B6R0.7 CC(C)(S)C(=O)O F17054 [0,2,0,0,0,0|2,0,0]=4 184 B4R1.1 C1CNC1 52818 [1,0,0,1,0,0|1,0,1]=4 185 B4R1.2 C[C@H]1CN1 68557 [1,0,0,1,0,0|1,0,1]=4 186 B6R1.2 C=C1CCNC1 F13598 [0,1,0,1,0,0|2,0,0]=4 187 B6R1.2 CC1=COC=C1 W18310 [0,1,0,1,0,0|1,0,1]=4 188 B6R1.2 CC1=NOC=C1 35767 [0,1,0,1,0,0|1,0,1]=4 189 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,1,0,1,0,0|1,0,1]=4 190 B6R1.2 IC1=COCC1 P19286 [0,1,0,1,0,0|1,0,0]=3 191 B6R1.2 I[C@H]1CCOC1 37310 [0,1,0,1,0,0|1,0,1]=4 192 B6R1.2 I[C@H]1CCOC1 37311 [0,1,0,1,0,0|1,0,1]=4 193 B6R1.2 NC1=NCCO1 53947 [0,1,0,1,0,0|1,0,0]=3 194 B6R1.2 O=C1C=CCN1 AC1277 [0,1,0,1,0,0|1,0,1]=4 195 B6R1.2 O=C1CNCN1 25530 [0,1,0,1,0,0|1,0,0]=3 196 B6R1.5 CC1CC(=O)C1 P12177 [0,1,0,1,0,0|1,0,0]=3 197 B6R1.5 CN1CC(=O)C1 P15929 [0,1,0,1,0,0|1,0,0]=3 198 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,1,0,1,0,0|0,0,0]=2 199 B6R1.5 O=C1CC(O)C1 P12929 [0,1,0,1,0,0|1,0,0]=3 200 B6R1.10 CC1(N)COC1 52948 [0,1,0,1,0,0|1,0,1]=4 201 B6R1.10 O=S1(=O)CCN1 AT12682 [0,1,0,1,0,0|2,0,0]=4 202 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,1,0,1,0,0|1,0,0]=3 203 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,1,0,1,0,0|1,0,0]=3 204 B6R1.4 CC1OCC1O P16543 [0,1,0,1,0,0|0,0,2]=4 205 B6R1.4 C[C@@H]1OCC1=O P16003 [0,1,0,1,0,0|0,0,1]=3 206 B6R1.4 C[C@H]1CCC1=O W18267 [0,1,0,1,0,0|1,0,0]=3 207 B6R1.4 C[C@H]1CNC1=O P20594 [0,1,0,1,0,0|1,0,0]=3 208 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,1,0,1,0,0|1,0,0]=3 209 B6R1.6 BrC[C@H]1CCO1 28585 [0,1,0,1,0,0|1,0,1]=4 210 B6R1.6 BrC[C@H]1CCO1 D97141 [0,1,0,1,0,0|1,0,1]=4 211 B6R1.6 BrC[C@H]1CCO1 P21121 [0,1,0,1,0,0|1,0,1]=4 212 B6R1.6 C#C[C@@H]1CCO1 P18800 [0,1,0,1,0,0|1,0,1]=4 213 B6R1.6 NC[C@H]1CCO1 P20441 [0,1,0,1,0,0|1,0,1]=4 214 B6R1.6 OC[C@H]1CCO1 26540 [0,1,0,1,0,0|0,0,2]=4 215 B6R1.6 OC[C@H]1CCO1 AT10832 [0,1,0,1,0,0|0,0,2]=4 216 B6R1.6 OC[C@H]1CCO1 P19736 [0,1,0,1,0,0|0,0,2]=4 217 B6R1.7 C[C@]1(CO)CO1 95575 [0,1,0,1,0,0|0,0,2]=4