0 B5R0.1 C=C(C)CON F31248 [0,0,0,0,0,0|2,1,0]=3 1 B5R0.1 C=CC[C@H](C)O 71459 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 C=CC[C@H](C)O A12634 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.1 CCC[C@H](C)N P14575 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CCC[C@H](C)N Y10887 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CCOC(N)=S A11227 [0,0,0,0,0,0|3,1,0]=4 6 B5R0.1 CN(C)CC=O D88083 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CN(C)CCO D93012 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 CNCC(=O)[O-] F20742 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 CNCC(F)F D86102 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 CNC[C@H](C)O AC1157 [0,0,0,0,0,0|1,0,2]=3 11 B5R0.1 CNC[C@H](C)O N12528 [0,0,0,0,0,0|1,0,2]=3 12 B5R0.1 COC[C@H](C)Br 78860 [0,0,0,0,0,0|1,1,1]=3 13 B5R0.1 COC[C@H](C)N 25526 [0,0,0,0,0,0|1,1,1]=3 14 B5R0.1 COC[C@H](C)N D95458 [0,0,0,0,0,0|1,1,1]=3 15 B5R0.1 COC[C@H](C)N W17998 [0,0,0,0,0,0|1,1,1]=3 16 B5R0.1 C[C@H](N)CC#N 12486 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 C[C@H](O)CC#N 87623 [0,0,0,0,0,0|2,0,2]=4 18 B5R0.1 C[C@H](O)CCN 83616 [0,0,0,0,0,0|2,0,2]=4 19 B5R0.1 C[C@H](O)CON O10313 [0,0,0,0,0,0|1,1,2]=4 20 B5R0.1 C[S+](C)CCCl 77752 [0,0,0,0,0,0|4,0,0]=4 21 B5R0.1 C\C(I)=C/CI AC8880 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.1 C\C(I)=C\CI AC3855 [0,0,0,0,0,0|3,0,1]=4 23 B5R0.1 N#CCC(=O)[O-] D70707 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.1 O=C(O)\C=C\Br AC1121 [0,0,0,0,0,0|3,0,1]=4 25 B5R0.1 O=C(O)\C=C\I W15430 [0,0,0,0,0,0|3,0,1]=4 26 B4R0.1 CC(=N)NN C74999 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 C[C@H](Br)CN F11189 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C[C@H](Br)CO W17591 [1,0,0,0,0,0|1,1,1]=4 31 B4R0.1 C[C@H](Cl)CN Y14715 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 C[C@H](N)CF AC1136 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 C[C@H](N)CF AC6177 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 N=C(N)CO 20678 [1,0,0,0,0,0|2,1,0]=4 36 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 NNC(N)=O D77852 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|1,1,0]=3 40 B4R0.2 C=CCNN D79874 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 CCCCN T70838 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CCONC AT14498 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 COCCI A50601 [1,0,0,0,0,0|1,1,1]=4 45 B4R0.2 CSCCN D73275 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.2 N\C=C\C=O W10858 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.1 C=C=CC(=O)OC F20885 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.1 CCC[C@@H](Br)CC D78429 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.1 CCC[C@H](N)CO C13482 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.1 CCNC(=O)CO 79517 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.1 CNC(=O)CCN C75423 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.1 CNC(=O)CCO AC6610 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.1 CNC(=O)CCS A11187 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.1 COC(=O)C#CI E72701 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.1 COC(=O)OCCl R10013 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.1 COC(=O)\C=C\I C10406 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.1 COC[C@@H](O)CN 94767 [0,1,0,0,0,0|0,1,2]=4 58 B6R0.1 NNC(=O)CCO C77491 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.2 CC(Br)CC(C)Br T70499 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.2 CC(C)CC(N)=O C75541 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.2 CC(C)NC(N)=O 44261 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.2 C[C@H](N)CN(C)C 76720 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.2 C[C@H](O)CN(C)C A11394 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.2 NC(=O)CC(=O)O F20599 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.3 CSC(=S)N(C)C D93298 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,1,0,0,0,0|3,0,0]=4 81 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,1,0,0,0,0|3,0,0]=4 82 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,1,0,0,0,0|3,0,0]=4 83 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,1,0,0,0,0|2,1,0]=4 84 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,1,0,0,0,0|2,1,0]=4 85 B6R0.3 N#C[C@@H](Br)C(N)=O A11896 [0,1,0,0,0,0|3,0,0]=4 86 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,1,0,0,0,0|3,0,0]=4 89 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,1,0,0,0,0|3,0,0]=4 90 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,1,0,0,0,0|3,0,0]=4 92 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.4 C#CCNC(C)=O 78861 [0,1,0,0,0,0|1,0,1]=3 94 B6R0.4 C#CCOC(N)=O 79516 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.4 C=C(C)CCCBr 71968 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.4 C=CCCC(=O)Cl F16765 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.4 CC(=O)CCC=O P17049 [0,1,0,0,0,0|1,0,1]=3 98 B6R0.4 CC(=O)CCCBr 25631 [0,1,0,0,0,0|1,0,0]=2 99 B6R0.4 CC(=O)OCCN W11955 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.4 CCOCC(=O)O D73862 [0,1,0,0,0,0|1,1,0]=3 101 B6R0.4 CCOC[C@H](C)N 75202 [0,1,0,0,0,0|1,1,1]=4 102 B6R0.4 COC=CC(=O)O D97266 [0,1,0,0,0,0|1,1,1]=4 103 B6R0.4 C[C@H](Cl)CCCCl A11066 [0,1,0,0,0,0|2,0,1]=4 104 B6R0.4 NC(=O)OCCO A11395 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.4 NCCCC(N)=O C72206 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.4 O=C(O)\C=C\CCl 11303 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.4 O=C([O-])CNCO F20522 [0,1,0,0,0,0|2,0,0]=3 108 B6R0.5 CCCP(=O)(O)O C15829 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.5 CNCC(C)(C)F 85781 [0,1,0,0,0,0|2,0,1]=4 110 B6R0.5 CS(=O)(=O)CCBr AC1299 [0,1,0,0,0,0|3,0,0]=4 111 B6R1.2 C=C1CCNC1 F13598 [0,0,0,1,0,0|2,0,0]=3 112 B6R1.2 C[C@H]1CCNC1 69327 [0,0,0,1,0,0|2,0,1]=4 113 B6R1.2 C[C@H]1CCSC1 70016 [0,0,0,1,0,0|1,0,1]=3 114 B6R1.2 Cl[C@H]1CCNC1 W15835 [0,0,0,1,0,0|2,0,1]=4 115 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,0,0,1,0,0|1,1,1]=4 116 B6R1.2 F[C@H]1CCNC1 P10396 [0,0,0,1,0,0|2,0,1]=4 117 B6R1.2 F[C@H]1CCNC1 P10397 [0,0,0,1,0,0|2,0,1]=4 118 B6R1.2 IC1=COCC1 P19286 [0,0,0,1,0,0|1,1,1]=4 119 B6R1.2 I[C@H]1CCOC1 37310 [0,0,0,1,0,0|1,1,1]=4 120 B6R1.2 I[C@H]1CCOC1 37311 [0,0,0,1,0,0|1,1,1]=4 121 B6R1.2 NN1CCCC1 F13227 [0,0,0,1,0,0|3,0,0]=4 122 B6R1.2 NN1CCCC1 S12058 [0,0,0,1,0,0|3,0,0]=4 123 B6R1.2 N[C@H]1CCSC1 70834 [0,0,0,1,0,0|1,0,1]=3 124 B6R1.2 O=C1C=CCN1 AC1277 [0,0,0,1,0,0|2,0,1]=4 125 B6R1.2 O=C1CNCN1 25530 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.2 O[C@H]1CCSC1 50208 [0,0,0,1,0,0|0,0,2]=3 127 B6R1.3 CNCC1CC1 P11100 [0,0,0,1,0,0|2,0,1]=4 128 B6R1.5 CC1CC(=O)C1 P12177 [0,0,0,1,0,0|1,0,0]=2 129 B6R1.5 CC1CC(N)C1 72358 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.5 CN1CC(=O)C1 P15929 [0,0,0,1,0,0|1,0,0]=2 131 B6R1.5 CN1CC(Cl)C1 P18477 [0,0,0,1,0,0|2,0,1]=4 132 B6R1.5 CN1CC(N)C1 37022 [0,0,0,1,0,0|2,0,1]=4 133 B6R1.5 CN1CC(O)C1 37023 [0,0,0,1,0,0|1,0,2]=4 134 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,0,0,1,0,0|2,0,0]=3 135 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.5 O=C1CC(O)C1 P12929 [0,0,0,1,0,0|2,0,0]=3 138 B6R1.10 CC1(F)CNC1 88058 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.10 CC1(N)CCC1 P10590 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.10 CC1(N)CCC1 P10892 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.10 CC1(N)COC1 52948 [0,0,0,1,0,0|1,1,1]=4 142 B6R1.10 CC1(N)CSC1 P16047 [0,0,0,1,0,0|1,0,1]=3 143 B6R1.10 CC1(O)CCC1 83777 [0,0,0,1,0,0|1,0,2]=4 144 B6R1.10 CC1(O)CNC1 54439 [0,0,0,1,0,0|1,0,2]=4 145 B6R1.10 CC1(O)CSC1 P15377 [0,0,0,1,0,0|0,0,2]=3 146 B6R1.11 C[C@H](N)C1CC1 N10509 [0,0,0,1,0,0|2,0,1]=4 147 B6R1.11 C[C@H](N)C1CC1 W12229 [0,0,0,1,0,0|2,0,1]=4 148 B6R1.11 C[C@H](O)C1CC1 C77522 [0,0,0,1,0,0|1,0,2]=4 149 B6R1.11 C[C@H](O)C1CC1 C77523 [0,0,0,1,0,0|1,0,2]=4 150 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,0,0,1,0,0|1,1,0]=3 151 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,0,0,1,0,0|1,1,0]=3 152 B6R1.11 O=[S@]([O-])C1CC1 29996 [0,0,0,1,0,0|3,0,0]=4 153 B3R0.1 CCNN D79778 [2,0,0,0,0,0|2,0,0]=4 154 B3R0.1 CCON C13232 [2,0,0,0,0,0|1,1,0]=4 155 B3R0.1 C[Se][Se]C H10908 [2,0,0,0,0,0|1,1,0]=4 156 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|0,1,0]=3 157 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|0,1,0]=3 158 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|0,1,0]=3 159 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|0,1,0]=3 160 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|2,0,0]=4 161 B3R0.2 O=C([O-])[O-] AC2639 [2,0,0,0,0,0|1,1,0]=4 162 B3R0.2 O=C([O-])[O-] AC7869 [2,0,0,0,0,0|1,1,0]=4 163 B3R0.2 O=C([O-])[O-] F20746 [2,0,0,0,0,0|1,1,0]=4 164 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|0,1,0]=3 165 B3R0.2 [15NH2]C([15NH2])=O 41394 [2,0,0,0,0,0|2,0,0]=4 166 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [2,0,0,0,0,0|2,0,0]=4 167 B5R0.3 CCC(=O)CN S11993 [1,1,0,0,0,0|0,0,0]=2 168 B5R0.3 CC[C@H](C)CN 88665 [1,1,0,0,0,0|1,0,1]=4 169 B5R0.3 CC[PH](=O)CC C77650 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.3 COC(=S)SC Y14680 [1,1,0,0,0,0|0,1,0]=3 171 B5R0.4 CO[P@@](C)(=O)Cl D95174 [1,1,0,0,0,0|1,1,0]=4 172 B5R0.5 CC(=O)C(N)=S 93979 [1,1,0,0,0,0|0,0,2]=4 173 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|0,0,0]=2 174 B5R0.5 CC(=S)N(C)C 76921 [1,1,0,0,0,0|1,1,0]=4 175 B5R0.5 C[C@H](N)C(N)=O 25148 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.5 C[C@H](O)C(=N)N 71516 [1,1,0,0,0,0|2,0,0]=4 177 B5R0.5 C[C@H](O)[C@H](C)O C91323 [1,1,0,0,0,0|0,0,2]=4 178 B5R0.2 C#CCCC=O 89357 [1,1,0,0,0,0|1,0,1]=4 179 B5R0.2 C=CCCNC W16107 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.2 COCCCO D77912 [1,1,0,0,0,0|0,1,1]=4 181 B5R0.2 O=CCCCO 55817 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.2 CC(C)CN(C)N=O D93466 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.2 CC(C)NC(=O)CBr A12824 [0,2,0,0,0,0|2,0,0]=4 184 B7R0.2 CC(C)NC(=O)CI A11046 [0,2,0,0,0,0|2,0,0]=4 185 B7R0.2 CC(C)OC(=O)CN FD21588 [0,2,0,0,0,0|2,0,0]=4 186 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,2,0,0,0,0|2,0,0]=4 187 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,2,0,0,0,0|2,0,0]=4 190 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.2 COC(=O)CC(=N)N AC2408 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|0,1,1]=4 195 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,2,0,0,0,0|2,0,0]=4 196 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,2,0,0,0,0|2,0,0]=4 197 B7R0.3 C#CCCC(=O)OC AT21755 [0,2,0,0,0,0|1,0,1]=4 198 B7R0.3 C=C(CCl)OCOC P10081 [0,2,0,0,0,0|1,1,0]=4 199 B7R0.3 C=CC(=O)NCCC AB9941 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.3 C=CCCC(=O)OC AT23749 [0,2,0,0,0,0|1,0,1]=4 201 B7R0.3 CCC(=O)OCCO A11774 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.3 CNCCC(=O)OC AB11809 [0,2,0,0,0,0|1,0,0]=3 203 B7R0.3 COC(=O)C#CCO AB7534 [0,2,0,0,0,0|1,0,1]=4 204 B7R0.3 COC(=O)CCCI F19766 [0,2,0,0,0,0|1,0,0]=3 205 B7R0.3 COC(=O)\C=C\CCl AT12623 [0,2,0,0,0,0|1,0,1]=4 206 B7R0.3 COC(=O)\C=C\CN AT20770 [0,2,0,0,0,0|1,0,1]=4 207 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.5 CCC[C@H](O)C(=O)O 77792 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,2,0,0,0,0|2,0,0]=4 210 B7R0.5 CCSC(=O)[C@H](C)N C14826 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.5 CNC[C@H](N)C(=O)O N10392 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.5 COC[C@H](Br)C(=O)O C76037 [0,2,0,0,0,0|1,1,0]=4 213 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [0,2,0,0,0,0|1,1,0]=4 214 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [0,2,0,0,0,0|1,1,0]=4 215 B7R0.5 NCC[C@H](F)C(=O)O D71941 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [0,2,0,0,0,0|2,0,0]=4 217 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [0,2,0,0,0,0|2,0,0]=4 219 B7R0.7 CCNC(=O)CCCl Y14703 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.7 CCNC(=O)CNC A12930 [0,2,0,0,0,0|1,0,0]=3 221 B7R0.7 COCC(=O)COC 36699 [0,2,0,0,0,0|0,1,0]=3 222 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [0,2,0,0,0,0|1,0,0]=3 225 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [0,2,0,0,0,0|2,0,0]=4 229 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.10 COC(=O)[C@@H](O)CN D97235 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,2,0,0,0,0|1,0,0]=3 234 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,2,0,0,0,0|2,0,0]=4 235 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.13 CC(=O)C(C)(C)C#N Y10746 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,2,0,0,0,0|1,1,0]=4 246 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,2,0,0,0,0|1,1,0]=4 248 B7R0.15 CN[C@@H](CO)C(=O)O F11106 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.4 CC(=O)CCCCBr O11558 [0,2,0,0,0,0|1,0,0]=3 250 B7R0.4 CC(=O)OCCCBr C75766 [0,2,0,0,0,0|1,0,0]=3 251 B7R0.4 CCCOCC(=O)O AC1647 [0,2,0,0,0,0|1,1,0]=4 252 B7R0.4 CCNCCC(N)=O AT24732 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.4 CNCCCC(N)=O 21232 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.4 COCCCC(=O)O 78063 [0,2,0,0,0,0|1,1,0]=4 255 B7R0.4 NCCNCC(=O)O FD21628 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.4 O=C([O-])COCCO A11454 [0,2,0,0,0,0|1,1,0]=4 257 B7R0.6 CC(=O)NNC(C)C F19849 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.6 CC(=O)ON=C(C)C F19954 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.6 CC(C)=CCC(=O)O 24307 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.6 C[S+](C)CCC(=O)O T70554 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.8 CS(=O)(=O)CCCCl Y14711 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.8 CS(=O)(=O)CCCN D70786 [0,2,0,0,0,0|2,0,0]=4 265 B5R1.2 C=C1COC1 P17999 [1,0,0,1,0,0|1,1,0]=4 266 B5R1.2 C[C@H]1CCN1 98100 [1,0,0,1,0,0|1,0,1]=4 267 B5R1.2 C[C@H]1CCN1 P21034 [1,0,0,1,0,0|1,0,1]=4 268 B5R1.2 ClC1CCC1 T70092 [1,0,0,1,0,0|1,0,1]=4 269 B5R1.2 IC1CCC1 P17114 [1,0,0,1,0,0|1,0,1]=4 270 B5R1.2 NC1CSC1 39038 [1,0,0,1,0,0|1,0,1]=4 271 B5R1.4 CC1CC1N 72192 [1,0,0,1,0,0|1,0,1]=4 272 B5R1.4 CC1CC1N 72742 [1,0,0,1,0,0|1,0,1]=4 273 B5R1.5 CC1(O)CC1 83778 [1,0,0,1,0,0|0,0,2]=4 274 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|0,0,1]=3 275 B5R1.1 C1COCN1 A51210 [1,0,0,1,0,0|1,1,0]=4 276 B7R1.1 BrCC1=CCCC1 37275 [0,1,0,1,0,0|2,0,0]=4 277 B7R1.1 COC1=CCCC1 D93350 [0,1,0,1,0,0|2,0,0]=4 278 B7R1.1 O=CC1=CCCC1 26227 [0,1,0,1,0,0|1,0,1]=4 279 B7R1.2 C=C1CCC(=O)O1 T71516 [0,1,0,1,0,0|2,0,0]=4 280 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|0,1,1]=4 281 B7R1.2 CC1=CSC(C)=C1 O10605 [0,1,0,1,0,0|1,0,1]=4 282 B7R1.2 CC1=NN=C(C)C1 N10051 [0,1,0,1,0,0|2,0,0]=4 283 B7R1.2 CN1CCC(=O)C1 64220 [0,1,0,1,0,0|1,0,0]=3 284 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,1,0,1,0,0|1,0,0]=3 285 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,1,0,1,0,0|2,0,0]=4 286 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,1,0,1,0,0|2,0,0]=4 287 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,1,0,1,0,0|2,0,0]=4 288 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,1,0,1,0,0|2,0,0]=4 289 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,1,0,1,0,0|2,0,0]=4 290 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,1,0,1,0,0|2,0,0]=4 291 B7R1.2 NC1=CC(=O)CC1 90005 [0,1,0,1,0,0|1,0,1]=4 292 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [0,1,0,1,0,0|2,0,0]=4 293 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [0,1,0,1,0,0|2,0,0]=4 294 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,1,0,1,0,0|2,0,0]=4 295 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,1,0,1,0,0|1,0,1]=4 297 B7R1.2 O=C1C=C(I)CC1 A12694 [0,1,0,1,0,0|1,0,1]=4 298 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,1,0,1,0,0|1,0,0]=3 299 B7R1.2 O=C1CNC(=O)C1 76756 [0,1,0,1,0,0|1,0,1]=4 300 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,1,0,1,0,0|2,0,0]=4 301 B7R1.3 BrC1=CCCNC1 D97153 [0,1,0,1,0,0|2,0,0]=4 302 B7R1.3 BrC1=CCOCC1 C90119 [0,1,0,1,0,0|1,1,0]=4 303 B7R1.3 C=C1CCNCC1 88914 [0,1,0,1,0,0|2,0,0]=4 304 B7R1.3 C=C1CCOCC1 84295 [0,1,0,1,0,0|1,1,0]=4 305 B7R1.3 CC1=CCNCC1 A11257 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.3 FC1=CCNCC1 P20375 [0,1,0,1,0,0|2,0,0]=4 307 B7R1.3 O=C1C=CCCN1 88830 [0,1,0,1,0,0|1,0,1]=4 308 B7R1.3 O=C1C=CCOC1 O10790 [0,1,0,1,0,0|0,1,1]=4 309 B7R1.3 O=C1CCCCS1 D95162 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.3 O=C1CNCCO1 RB3226 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.3 O=C1CSCCN1 23643 [0,1,0,1,0,0|0,0,0]=2 312 B7R1.4 CN1CCNC1=O 81682 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.4 N[C@H]1CCNC1=O 51276 [0,1,0,1,0,0|2,0,0]=4 314 B7R1.4 N[C@H]1CCNC1=O 51277 [0,1,0,1,0,0|2,0,0]=4 315 B7R1.4 N[C@H]1CCNC1=O 51278 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.4 N[C@H]1CCNC1=O F14678 [0,1,0,1,0,0|2,0,0]=4 317 B7R1.4 N[C@H]1CCSC1=O O10218 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.4 N[C@H]1CONC1=O FD3007 [0,1,0,1,0,0|1,1,0]=4 319 B7R1.4 O=C1NCC[C@@H]1Br 78555 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.8 CO[C@H]1CCC1=O P17941 [0,1,0,1,0,0|0,1,0]=3 322 B7R1.8 O=C1CC[C@@H]1CO P13853 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.10 C=C1CC(CO)C1 D79070 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.10 COC1CC(=O)C1 P12741 [0,1,0,1,0,0|0,1,0]=3 325 B7R1.10 O=C1CC(CBr)C1 39031 [0,1,0,1,0,0|1,0,0]=3 326 B7R1.10 O=C1CC(CCl)C1 P11243 [0,1,0,1,0,0|1,0,0]=3 327 B7R1.10 O=C1C[C@H](CO)N1 P17668 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.22 CNC(=O)C1CC1 F14269 [0,1,0,1,0,0|1,0,0]=3 329 B7R1.22 O=C(CO)C1CC1 E72699 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [0,1,0,1,0,0|2,0,0]=4 334 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,1,0,1,0,0|1,0,0]=3 335 B7R1.16 CC1(C)CC(=O)N1 D72853 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.16 O=C1CC(F)(F)C1 38849 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.20 O=C(Cl)CC1CC1 P19146 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [0,1,0,1,0,0|1,1,0]=4 340 B7R1.18 CC(=O)C1COC1 79962 [0,1,0,1,0,0|0,1,0]=3 341 B7R1.18 NC(=O)C1CCC1 20365 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.18 NC(=O)[C@@H]1CCN1 20741 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.18 NC(=O)[C@@H]1CCN1 21273 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.18 O=C(O)C1COC1 81314 [0,1,0,1,0,0|1,1,0]=4 345 B7R1.18 O=C(O)C1CSC1 P12604 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [0,1,0,1,0,0|1,1,0]=4 347 B7R1.19 CC(=O)C1(Cl)CC1 D86180 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.19 NC(=O)C1(Br)CC1 D85812 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.19 NC(=O)C1(N)CC1 72646 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.19 NC(=O)C1(N)CC1 P15295 [0,1,0,1,0,0|2,0,0]=4