0 B5R0.1 C=C(C)CON F31248 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 C=CC[C@H](C)O 71459 [0,0,0,0,0,0|0,1,2]=3 2 B5R0.1 C=CC[C@H](C)O A12634 [0,0,0,0,0,0|0,1,2]=3 3 B5R0.1 CCC[C@H](C)N P14575 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.1 CCC[C@H](C)N Y10887 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.1 CCOC(N)=S A11227 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CN(C)CC=O D88083 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CN(C)CCO D93012 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 CNCC(=O)[O-] F20742 [0,0,0,0,0,0|2,1,1]=4 9 B5R0.1 CNCC(F)F D86102 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 CNC[C@H](C)O AC1157 [0,0,0,0,0,0|1,1,0]=2 11 B5R0.1 CNC[C@H](C)O N12528 [0,0,0,0,0,0|1,1,0]=2 12 B5R0.1 COC[C@H](C)Br 78860 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.1 COC[C@H](C)N 25526 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.1 COC[C@H](C)N D95458 [0,0,0,0,0,0|2,0,0]=2 15 B5R0.1 COC[C@H](C)N W17998 [0,0,0,0,0,0|2,0,0]=2 16 B5R0.1 C[C@H](N)CC#N 12486 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.1 C[C@H](O)CC#N 87623 [0,0,0,0,0,0|1,1,1]=3 18 B5R0.1 C[C@H](O)CCN 83616 [0,0,0,0,0,0|1,1,0]=2 19 B5R0.1 C[C@H](O)CON O10313 [0,0,0,0,0,0|2,1,0]=3 20 B5R0.1 C[S+](C)CCCl 77752 [0,0,0,0,0,0|3,0,0]=3 21 B5R0.1 C\C(I)=C/CI AC8880 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 C\C(I)=C\CI AC3855 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.1 NCCC(F)F D77085 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.1 OCCC(F)F P18054 [0,0,0,0,0,0|3,0,0]=3 25 B4R0.1 C#C[C@H](C)N AB1311 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 C#C[C@H](C)N F31055 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|1,0,0]=2 32 B4R0.1 C[C@H](Br)CN F11189 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 C[C@H](Br)CO W17591 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 C[C@H](Cl)CN Y14715 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 C[C@H](N)C#N I11084 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 C[C@H](N)CF AC1136 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 C[C@H](N)CF AC6177 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.1 NCC(F)F C16390 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.2 BrCCCBr D77913 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.2 BrCOCBr AC2225 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.2 C#CCCCl C77663 [1,0,0,0,0,0|1,0,2]=4 43 B4R0.2 C#CCCI AC1965 [1,0,0,0,0,0|1,0,2]=4 44 B4R0.2 C#CCCN 31177 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.2 C#CCCN 68194 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.2 CCCCN T70838 [1,0,0,0,0,0|1,0,0]=2 47 B4R0.2 CCONC AT14498 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.2 COCCI A50601 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.2 CSCCN D73275 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.2 NCCCF 61303 [1,0,0,0,0,0|2,0,0]=3 51 B4R0.2 NCCCN T70045 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.2 NCCCS A11074 [1,0,0,0,0,0|1,0,0]=2 53 B4R0.2 OCCCO D77845 [1,0,0,0,0,0|1,1,0]=3 54 B4R0.2 OCCCS D78398 [1,0,0,0,0,0|1,0,0]=2 55 B4R0.2 SCCCBr 77989 [1,0,0,0,0,0|1,0,0]=2 56 B6R0.1 C=CC[C@H](N)CO F16846 [0,1,0,0,0,0|1,0,2]=4 57 B6R0.1 CCC[C@@H](Br)CC D78429 [0,1,0,0,0,0|1,0,0]=2 58 B6R0.1 CCC[C@H](N)CO C13482 [0,1,0,0,0,0|1,0,0]=2 59 B6R0.1 CCNC(=O)CO 79517 [0,1,0,0,0,0|1,1,1]=4 60 B6R0.1 CCO[C@@H](C)CO 91003 [0,1,0,0,0,0|1,1,0]=3 61 B6R0.1 CC[C@H](S)CCO D84734 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.1 CNC(=O)CCN C75423 [0,1,0,0,0,0|1,1,1]=4 63 B6R0.1 CNC(=O)CCO AC6610 [0,1,0,0,0,0|1,1,1]=4 64 B6R0.1 CNC(=O)CCS A11187 [0,1,0,0,0,0|1,1,1]=4 65 B6R0.1 COC[C@@H](O)CN 94767 [0,1,0,0,0,0|1,1,0]=3 66 B6R0.1 NCC[C@H](O)CO F51073 [0,1,0,0,0,0|1,1,0]=3 67 B6R0.1 N[C@H](CO)CCO AB10026 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 N[C@H](CO)CCO AB10027 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.1 N[C@H](CS)CCS F52529 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.2 CC(Br)CC(C)Br T70499 [0,1,0,0,0,0|1,0,0]=2 71 B6R0.2 CC(C)CC(N)=O C75541 [0,1,0,0,0,0|1,1,1]=4 72 B6R0.2 C[C@H](N)CN(C)C 76720 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,1,0,0,0,0|1,1,1]=4 74 B6R0.2 C[C@H](O)CN(C)C A11394 [0,1,0,0,0,0|1,1,0]=3 75 B6R0.3 CC(C)C(=O)CCl D94573 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CC(C)[C@@H](C)CO D93394 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|1,1,1]=4 78 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,1,0,0,0,0|1,1,1]=4 79 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,1,0,0,0,0|1,1,1]=4 80 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,1,0,0,0,0|0,1,0]=2 81 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.3 O[C@@H](CBr)C(F)F AC5394 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.4 C#CCOC(C)C 79308 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.4 C=C(C)CCCBr 71968 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.4 CC(=O)CCC=O P17049 [0,1,0,0,0,0|0,1,2]=4 88 B6R0.4 CC(=O)CCCBr 25631 [0,1,0,0,0,0|0,1,1]=3 89 B6R0.4 CC(=O)OCCN W11955 [0,1,0,0,0,0|1,1,1]=4 90 B6R0.4 CC(C)CCC=O 31143 [0,1,0,0,0,0|1,0,1]=3 91 B6R0.4 CC(C)OCCBr 33996 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.4 CC(C)OCCN T71353 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.4 CCOCC(=O)O D73862 [0,1,0,0,0,0|1,1,1]=4 94 B6R0.4 CCOC[C@H](C)N 75202 [0,1,0,0,0,0|1,0,0]=2 95 B6R0.4 C[C@H](Cl)CCCCl A11066 [0,1,0,0,0,0|1,0,0]=2 96 B6R0.4 NCCCC(N)=O C72206 [0,1,0,0,0,0|1,1,1]=4 97 B6R0.5 C#CCC(C)(C)O 77946 [0,1,0,0,0,0|0,1,2]=4 98 B6R0.5 C=CCC(C)(C)C T71314 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.5 CC(C)(C)CCI D86336 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.5 CC(C)(F)CCN W17442 [0,1,0,0,0,0|2,0,0]=3 101 B6R0.5 CC(C)(O)CCN A51232 [0,1,0,0,0,0|1,1,0]=3 102 B6R0.5 CC(C)(O)CON AC7988 [0,1,0,0,0,0|2,1,0]=4 103 B6R0.5 CCCP(=O)(O)O C15829 [0,1,0,0,0,0|2,1,0]=4 104 B6R0.5 CNCC(C)(C)F 85781 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.5 CNCC(F)(F)F AC1475 [0,1,0,0,0,0|3,0,0]=4 106 B6R0.5 CS(=O)(=O)CCBr AC1299 [0,1,0,0,0,0|2,1,0]=4 107 B6R0.5 C[Si](C)(C)CCS 74594 [0,1,0,0,0,0|2,1,0]=4 108 B6R1.2 C=C1CCNC1 F13598 [0,0,0,1,0,0|2,0,1]=4 109 B6R1.2 C[C@H]1CCNC1 69327 [0,0,0,1,0,0|2,0,0]=3 110 B6R1.2 C[C@H]1CCSC1 70016 [0,0,0,1,0,0|2,0,0]=3 111 B6R1.2 Cl[C@H]1CCNC1 W15835 [0,0,0,1,0,0|2,0,0]=3 112 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,0,0,1,0,0|2,0,0]=3 113 B6R1.2 F[C@H]1CCNC1 P10396 [0,0,0,1,0,0|2,0,0]=3 114 B6R1.2 F[C@H]1CCNC1 P10397 [0,0,0,1,0,0|2,0,0]=3 115 B6R1.2 I[C@H]1CCOC1 37310 [0,0,0,1,0,0|2,0,0]=3 116 B6R1.2 I[C@H]1CCOC1 37311 [0,0,0,1,0,0|2,0,0]=3 117 B6R1.2 NN1CCCC1 F13227 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.2 NN1CCCC1 S12058 [0,0,0,1,0,0|2,0,0]=3 119 B6R1.2 N[C@H]1CCSC1 70834 [0,0,0,1,0,0|2,0,0]=3 120 B6R1.2 O[C@H]1CCSC1 50208 [0,0,0,1,0,0|1,1,0]=3 121 B6R1.2 O[C@H]1CNOC1 31712 [0,0,0,1,0,0|2,1,0]=4 122 B6R1.3 BrCCC1CC1 32177 [0,0,0,1,0,0|2,0,0]=3 123 B6R1.3 BrCC[C@H]1CO1 F20905 [0,0,0,1,0,0|1,1,0]=3 124 B6R1.3 C#CCC1CC1 70830 [0,0,0,1,0,0|1,0,2]=4 125 B6R1.3 CNCC1CC1 P11100 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.3 ICCC1CC1 73383 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.3 NNCC1CC1 P11241 [0,0,0,1,0,0|3,0,0]=4 128 B6R1.3 NOCC1CC1 59190 [0,0,0,1,0,0|3,0,0]=4 129 B6R1.3 O=CCC1CC1 P10743 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.5 CC1CC(=O)C1 P12177 [0,0,0,1,0,0|0,1,1]=3 131 B6R1.5 CC1CC(N)C1 72358 [0,0,0,1,0,0|1,0,0]=2 132 B6R1.5 CN1CC(=O)C1 P15929 [0,0,0,1,0,0|1,1,1]=4 133 B6R1.5 CN1CC(Cl)C1 P18477 [0,0,0,1,0,0|2,0,0]=3 134 B6R1.5 CN1CC(N)C1 37022 [0,0,0,1,0,0|2,0,0]=3 135 B6R1.5 CN1CC(O)C1 37023 [0,0,0,1,0,0|1,1,0]=3 136 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,0,0,1,0,0|1,1,1]=4 137 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,0,0,1,0,0|1,0,0]=2 138 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,0,0,1,0,0|1,0,0]=2 139 B6R1.5 NC1CC(F)C1 80871 [0,0,0,1,0,0|2,0,0]=3 140 B6R1.5 NC1CC(N)C1 38579 [0,0,0,1,0,0|2,0,0]=3 141 B6R1.5 NN1CC(O)C1 P15912 [0,0,0,1,0,0|2,1,0]=4 142 B6R1.5 N[C@H]1C[C@@H](F)C1 P16188 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.5 N[C@H]1C[C@@H](N)C1 38580 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.5 N[C@H]1C[C@H](O)C1 31135 [0,0,0,1,0,0|1,1,0]=3 145 B6R1.5 O=C1CC(O)C1 P12929 [0,0,0,1,0,0|1,1,1]=4 146 B6R1.5 OC1CC(F)C1 80872 [0,0,0,1,0,0|1,1,0]=3 147 B6R1.5 OC1CC(O)C1 P18335 [0,0,0,1,0,0|1,1,0]=3 148 B6R1.5 O[C@H]1C[C@@H](O)C1 P20298 [0,0,0,1,0,0|1,1,0]=3 149 B6R1.5 O[C@H]1C[C@H](F)C1 38850 [0,0,0,1,0,0|1,1,0]=3 150 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,0,0,1,0,0|2,0,0]=3 151 B6R1.8 OC[C@H]1C[C@@H]1F CS3459 [0,0,0,1,0,0|2,0,0]=3 152 B6R1.9 CC1(C)C[C@@H]1N 69330 [0,0,0,1,0,0|2,0,0]=3 153 B6R1.9 FC1(F)C[C@@H]1Br P15979 [0,0,0,1,0,0|3,0,0]=4 154 B6R1.10 CC1(F)CNC1 88058 [0,0,0,1,0,0|2,0,0]=3 155 B6R1.10 CC1(N)CCC1 P10590 [0,0,0,1,0,0|1,0,0]=2 156 B6R1.10 CC1(N)CCC1 P10892 [0,0,0,1,0,0|1,0,0]=2 157 B6R1.10 CC1(N)COC1 52948 [0,0,0,1,0,0|2,0,0]=3 158 B6R1.10 CC1(N)CSC1 P16047 [0,0,0,1,0,0|2,0,0]=3 159 B6R1.10 CC1(O)CCC1 83777 [0,0,0,1,0,0|0,1,0]=2 160 B6R1.10 CC1(O)CNC1 54439 [0,0,0,1,0,0|1,1,0]=3 161 B6R1.10 CC1(O)CSC1 P15377 [0,0,0,1,0,0|1,1,0]=3 162 B6R1.11 C[C@H](N)C1CC1 N10509 [0,0,0,1,0,0|1,0,0]=2 163 B6R1.11 C[C@H](N)C1CC1 W12229 [0,0,0,1,0,0|1,0,0]=2 164 B6R1.11 C[C@H](O)C1CC1 C77522 [0,0,0,1,0,0|0,1,0]=2 165 B6R1.11 C[C@H](O)C1CC1 C77523 [0,0,0,1,0,0|0,1,0]=2 166 B6R1.11 O=[S@]([O-])C1CC1 29996 [0,0,0,1,0,0|2,1,0]=4 167 B3R0.1 CCNN D79778 [2,0,0,0,0,0|2,0,0]=4 168 B3R0.1 CCON C13232 [2,0,0,0,0,0|2,0,0]=4 169 B3R0.1 C[Se][Se]C H10908 [2,0,0,0,0,0|2,0,0]=4 170 B3R0.1 ClCCI T71139 [2,0,0,0,0,0|2,0,0]=4 171 B3R0.1 NCCN A12036 [2,0,0,0,0,0|2,0,0]=4 172 B3R0.1 NCCN T72722 [2,0,0,0,0,0|2,0,0]=4 173 B3R0.2 CC(Br)Br D78418 [2,0,0,0,0,0|2,0,0]=4 174 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|2,0,0]=4 175 B5R0.3 CCC(=O)CN S11993 [1,1,0,0,0,0|0,1,1]=4 176 B5R0.3 CC[C@H](C)CN 88665 [1,1,0,0,0,0|1,0,0]=3 177 B5R0.3 CC[C@H](N)C#N 98383 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.3 CC[PH](=O)CC C77650 [1,1,0,0,0,0|1,1,0]=4 179 B5R0.3 CN[C@@H](C)CO AC8719 [1,1,0,0,0,0|1,1,0]=4 180 B5R0.3 CN[C@@H](C)CO C77593 [1,1,0,0,0,0|1,1,0]=4 181 B5R0.3 CN[C@@H](C)CO D80042 [1,1,0,0,0,0|1,1,0]=4 182 B5R0.3 CN[C@@H](C)CO D80344 [1,1,0,0,0,0|1,1,0]=4 183 B5R0.3 CN[C@@H](C)CO D82586 [1,1,0,0,0,0|1,1,0]=4 184 B5R0.3 CO[C@@H](C)CN 91001 [1,1,0,0,0,0|1,1,0]=4 185 B5R0.3 CO[C@@H](C)CO 91002 [1,1,0,0,0,0|1,1,0]=4 186 B5R0.3 C[C@@H](CN)CCl 72948 [1,1,0,0,0,0|2,0,0]=4 187 B5R0.3 C[C@@H](CO)CBr AB3182 [1,1,0,0,0,0|1,1,0]=4 188 B5R0.3 FCC(I)CF AC4509 [1,1,0,0,0,0|2,0,0]=4 189 B5R0.3 NC[C@H](Br)CBr AC1488 [1,1,0,0,0,0|2,0,0]=4 190 B5R0.3 NC[C@H](F)CO 94841 [1,1,0,0,0,0|2,0,0]=4 191 B5R0.3 NC[C@H](F)CO 94845 [1,1,0,0,0,0|2,0,0]=4 192 B5R0.3 NC[C@H](F)CO 94846 [1,1,0,0,0,0|2,0,0]=4 193 B5R0.3 NC[C@H](O)CCl C10413 [1,1,0,0,0,0|1,1,0]=4 194 B5R0.3 NC[C@H](O)CF 94771 [1,1,0,0,0,0|1,1,0]=4 195 B5R0.3 OC[C@H](O)CF 65949 [1,1,0,0,0,0|1,1,0]=4 196 B5R0.3 OC[C@H](O)CF F14582 [1,1,0,0,0,0|1,1,0]=4 197 B5R0.4 CC(C)(Br)CN 55595 [1,1,0,0,0,0|2,0,0]=4 198 B5R0.4 CC(C)(Cl)CCl H11156 [1,1,0,0,0,0|2,0,0]=4 199 B5R0.4 CC(C)(F)CBr 29918 [1,1,0,0,0,0|2,0,0]=4 200 B5R0.4 CC(C)(F)CO P17817 [1,1,0,0,0,0|2,0,0]=4 201 B5R0.4 CC(C)(O)CBr A11164 [1,1,0,0,0,0|1,1,0]=4 202 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|0,1,1]=4 203 B5R0.5 C[C@H](O)[C@H](C)O C91323 [1,1,0,0,0,0|0,1,0]=3 204 B5R0.2 C#CCCCI C78094 [1,1,0,0,0,0|0,0,2]=4 205 B5R0.2 C#CCCCN 72839 [1,1,0,0,0,0|0,0,2]=4 206 B5R0.2 C#CCOCC C90311 [1,1,0,0,0,0|0,0,2]=4 207 B5R0.2 C=CCCNC W16107 [1,1,0,0,0,0|0,0,2]=4 208 B5R0.2 CCCCON 31644 [1,1,0,0,0,0|0,1,0]=3 209 B5R0.2 CNOCCN D97505 [1,1,0,0,0,0|2,0,0]=4 210 B5R0.2 COCCCO D77912 [1,1,0,0,0,0|0,1,0]=3 211 B5R0.2 NCCCCCl F19552 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.2 NNCCCO AB9423 [1,1,0,0,0,0|1,1,0]=4 213 B5R0.2 O=CCCCO 55817 [1,1,0,0,0,0|0,1,1]=4 214 B7R0.2 C=C[C@@H](O)CC(C)C A12558 [0,2,0,0,0,0|0,1,1]=4 215 B7R0.2 CC(C)CN(C)N=O D93466 [0,2,0,0,0,0|1,1,0]=4 216 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,2,0,0,0,0|0,1,1]=4 217 B7R0.2 CN(C)C[C@H](O)CO D95190 [0,2,0,0,0,0|1,1,0]=4 218 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,2,0,0,0,0|0,1,1]=4 219 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,2,0,0,0,0|0,1,1]=4 220 B7R0.2 COC(C)CC(C)O 78061 [0,2,0,0,0,0|0,1,0]=3 221 B7R0.3 CNCCC(=O)OC AB11809 [0,2,0,0,0,0|0,1,1]=4 222 B7R0.3 COC(=O)CCCI F19766 [0,2,0,0,0,0|0,1,1]=4 223 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [0,2,0,0,0,0|0,1,1]=4 224 B7R0.5 CC(C)[C@@H](O)CCN 83602 [0,2,0,0,0,0|1,0,0]=3 225 B7R0.5 CCCC(Br)C(C)Br D81745 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.5 CCC[C@H](O)C(=O)O 77792 [0,2,0,0,0,0|0,1,1]=4 227 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,2,0,0,0,0|0,1,1]=4 228 B7R0.5 CCSC(=O)[C@H](C)N C14826 [0,2,0,0,0,0|1,0,1]=4 229 B7R0.7 CCC[C@H](Br)CCBr D94373 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.7 CCC[C@H](N)CCO AT20461 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.7 CCC[C@H](N)CCO I11080 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.7 CCC[C@H](N)CCO N12794 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.7 COC[C@@H](N)CCO AT12992 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.10 CCC(C)[C@H](N)C#N AR2444 [0,2,0,0,0,0|1,0,1]=4 235 B7R0.10 CC[C@@H](C)[C@@H](N)CO 73347 [0,2,0,0,0,0|1,0,0]=3 236 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,2,0,0,0,0|0,1,1]=4 237 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,2,0,0,0,0|0,1,1]=4 238 B7R0.10 OC[C@H](O)[C@@H](O)CO T72117 [0,2,0,0,0,0|1,1,0]=4 239 B7R0.10 O[C@@H](CS)[C@@H](O)CS T70362 [0,2,0,0,0,0|1,1,0]=4 240 B7R0.11 CC(C)(CO)CCO W16131 [0,2,0,0,0,0|1,1,0]=4 241 B7R0.11 CCC(C)(C)CCCl F50555 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.11 CCCC(C)(C)C#N T70545 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.11 CCC[C@](C)(N)C#N 20848 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.11 COCC(C)(C)CO BL000418 [0,2,0,0,0,0|1,1,0]=4 245 B7R0.12 CCCC(CO)CO AB7729 [0,2,0,0,0,0|0,1,0]=3 246 B7R0.12 CCN[C@@H](CC)CO 29377 [0,2,0,0,0,0|1,1,0]=4 247 B7R0.9 CC(C)OC(C)(C)C A10887 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.14 CC(C)(C)[C@@H](N)CO 39285 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.14 CC(C)(O)[C@@H](F)CN 89812 [0,2,0,0,0,0|1,1,0]=4 250 B7R0.14 CC(C)(O)[C@@H](F)CN P18828 [0,2,0,0,0,0|1,1,0]=4 251 B7R0.15 CC(C)C(CO)CO 73803 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.15 CC[C@@H](CO)C(C)C C74656 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.15 COC(OC)C(C)C D93459 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.15 COC(OC)[C@H](C)Br AC5914 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.4 CC(=O)CCCCBr O11558 [0,2,0,0,0,0|0,1,1]=4 256 B7R0.4 CC(=O)OCCCBr C75766 [0,2,0,0,0,0|0,1,1]=4 257 B7R0.4 CC(C)CCCCBr C74820 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.4 CCCNCC(C)C AC1640 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.4 CN(C)CCCCCl W16936 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.4 C[C@H](Cl)CCCCCl A12620 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.6 CC(C)CC[N+](=O)[O-] AC1797 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,2,0,0,0,0|0,1,1]=4 264 B7R0.6 C[C@H](O)CC[C@H](C)O F17009 [0,2,0,0,0,0|0,1,0]=3 265 B7R0.8 CC(C)(O)CCCN 31824 [0,2,0,0,0,0|0,1,0]=3 266 B7R0.8 CC(C)(O)CCCO AB7595 [0,2,0,0,0,0|0,1,0]=3 267 B7R0.8 CCNCC(F)(F)F A11884 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.8 CS(=O)(=O)CCCCl Y14711 [0,2,0,0,0,0|1,1,0]=4 269 B7R0.8 CS(=O)(=O)CCCN D70786 [0,2,0,0,0,0|1,1,0]=4 270 B5R1.2 C[C@H]1CCN1 98100 [1,0,0,1,0,0|1,0,0]=3 271 B5R1.2 C[C@H]1CCN1 P21034 [1,0,0,1,0,0|1,0,0]=3 272 B5R1.2 ClC1CCC1 T70092 [1,0,0,1,0,0|1,0,0]=3 273 B5R1.2 ClC1CNC1 37968 [1,0,0,1,0,0|2,0,0]=4 274 B5R1.2 ClC1COC1 CS1986 [1,0,0,1,0,0|2,0,0]=4 275 B5R1.2 FC1CNC1 SC2901 [1,0,0,1,0,0|2,0,0]=4 276 B5R1.2 IC1CCC1 P17114 [1,0,0,1,0,0|1,0,0]=3 277 B5R1.2 NC1CSC1 39038 [1,0,0,1,0,0|2,0,0]=4 278 B5R1.2 SC1CNC1 38596 [1,0,0,1,0,0|1,0,0]=3 279 B5R1.2 SC1COC1 32902 [1,0,0,1,0,0|1,0,0]=3 280 B5R1.3 ICC1CC1 P19124 [1,0,0,1,0,0|2,0,0]=4 281 B5R1.4 CC1CC1N 72192 [1,0,0,1,0,0|1,0,0]=3 282 B5R1.4 CC1CC1N 72742 [1,0,0,1,0,0|1,0,0]=3 283 B5R1.4 N[C@@H]1C[C@@H]1F D79320 [1,0,0,1,0,0|2,0,0]=4 284 B5R1.4 N[C@@H]1C[C@@H]1F P17919 [1,0,0,1,0,0|2,0,0]=4 285 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [1,0,0,1,0,0|1,1,0]=4 286 B5R1.4 N[C@H]1C[C@@H]1F CS3399 [1,0,0,1,0,0|2,0,0]=4 287 B5R1.4 N[C@H]1C[C@@H]1N P18270 [1,0,0,1,0,0|2,0,0]=4 288 B5R1.5 CC1(C)CN1 56316 [1,0,0,1,0,0|2,0,0]=4 289 B5R1.5 CC1(O)CC1 83778 [1,0,0,1,0,0|0,1,0]=3 290 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|0,0,2]=4 291 B5R1.1 C1CNNC1 26256 [1,0,0,1,0,0|2,0,0]=4 292 B5R1.1 C1COCN1 A51210 [1,0,0,1,0,0|1,1,0]=4 293 B7R1.1 BrCC1=CCCC1 37275 [0,1,0,1,0,0|1,0,1]=4 294 B7R1.1 BrC[C@H]1CCOC1 84096 [0,1,0,1,0,0|2,0,0]=4 295 B7R1.1 C=CC1CCCC1 T72385 [0,1,0,1,0,0|1,0,0]=3 296 B7R1.1 CC[C@H]1CCCN1 F16886 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.1 CC[C@H]1CCNC1 P14869 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.1 CN[C@H]1CCOC1 P18534 [0,1,0,1,0,0|2,0,0]=4 299 B7R1.1 CN[C@H]1CCOC1 P18535 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.1 COC1=CCCC1 D93350 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.1 CO[C@H]1CCNC1 26935 [0,1,0,1,0,0|1,1,0]=4 302 B7R1.1 CO[C@H]1CCNC1 P10862 [0,1,0,1,0,0|1,1,0]=4 303 B7R1.1 FC[C@H]1CCCN1 37688 [0,1,0,1,0,0|1,0,0]=3 304 B7R1.1 FC[C@H]1CCCN1 P11073 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.1 FC[C@H]1CCNC1 P18731 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.1 N#C[C@@H]1CCCN1 37678 [0,1,0,1,0,0|1,0,1]=4 307 B7R1.1 N#C[C@@H]1CCCN1 68253 [0,1,0,1,0,0|1,0,1]=4 308 B7R1.1 N#C[C@@H]1CCCN1 68254 [0,1,0,1,0,0|1,0,1]=4 309 B7R1.1 N#C[C@@H]1CCCO1 31513 [0,1,0,1,0,0|0,1,1]=4 310 B7R1.1 N#C[C@H]1CCNC1 81493 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.1 N#C[C@H]1CCNC1 81538 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.1 N#C[C@H]1CCNC1 82703 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.1 N#C[C@H]1CCOC1 39230 [0,1,0,1,0,0|2,0,0]=4 314 B7R1.1 N#C[C@H]1CCOC1 P12891 [0,1,0,1,0,0|2,0,0]=4 315 B7R1.1 NCC1CCCC1 P10292 [0,1,0,1,0,0|1,0,0]=3 316 B7R1.1 NC[C@H]1CCCN1 83159 [0,1,0,1,0,0|1,0,0]=3 317 B7R1.1 NC[C@H]1CCCO1 83007 [0,1,0,1,0,0|0,1,0]=3 318 B7R1.1 NC[C@H]1CCCO1 S11127 [0,1,0,1,0,0|0,1,0]=3 319 B7R1.1 NC[C@H]1CCOC1 37316 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.1 NC[C@H]1CCOC1 68891 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.1 NC[C@H]1CCOC1 P12031 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.1 NNC1CCCC1 BL010355 [0,1,0,1,0,0|1,0,0]=3 323 B7R1.1 NOC1CCCC1 97655 [0,1,0,1,0,0|0,1,0]=3 324 B7R1.1 OC[C@H]1CCCO1 66575 [0,1,0,1,0,0|0,1,0]=3 325 B7R1.1 OC[C@H]1CCNC1 24481 [0,1,0,1,0,0|1,1,0]=4 326 B7R1.1 OC[C@H]1CCNC1 29239 [0,1,0,1,0,0|1,1,0]=4 327 B7R1.1 OC[C@H]1CCNC1 30959 [0,1,0,1,0,0|1,1,0]=4 328 B7R1.1 OC[C@H]1CCOC1 37313 [0,1,0,1,0,0|1,1,0]=4 329 B7R1.1 OC[C@H]1CCOC1 37314 [0,1,0,1,0,0|1,1,0]=4 330 B7R1.1 [C-]#[N+]C1CCCC1 T71226 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.2 CN1CCC(=O)C1 64220 [0,1,0,1,0,0|0,1,1]=4 332 B7R1.2 CN1CC[C@H](Br)C1 C14104 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.2 CN1CC[C@H](N)C1 51282 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.2 CN1CC[C@H](N)C1 51289 [0,1,0,1,0,0|1,0,0]=3 335 B7R1.2 CN1CC[C@H](N)C1 FD9067 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,1,0,1,0,0|0,1,1]=4 337 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13013 [0,1,0,1,0,0|0,1,0]=3 338 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.2 C[C@H]1CC[C@@H](C)N1 P17782 [0,1,0,1,0,0|1,0,0]=3 341 B7R1.2 C[C@H]1CC[C@H](C)N1 P19223 [0,1,0,1,0,0|1,0,0]=3 342 B7R1.2 NC1CCC(N)C1 D79385 [0,1,0,1,0,0|1,0,0]=3 343 B7R1.2 NC1CCC(O)C1 21055 [0,1,0,1,0,0|0,1,0]=3 344 B7R1.2 NC1CCC(O)C1 26425 [0,1,0,1,0,0|0,1,0]=3 345 B7R1.2 N[C@@H]1CC[C@H](F)C1 P18588 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.2 N[C@@H]1CC[C@H](F)C1 P20484 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.2 N[C@@H]1CC[C@H](O)C1 27526 [0,1,0,1,0,0|0,1,0]=3 348 B7R1.2 N[C@@H]1CC[C@H](O)C1 38967 [0,1,0,1,0,0|0,1,0]=3 349 B7R1.2 N[C@@H]1CC[C@H](O)C1 72087 [0,1,0,1,0,0|0,1,0]=3 350 B7R1.2 N[C@@H]1CC[C@H](O)C1 72088 [0,1,0,1,0,0|0,1,0]=3 351 B7R1.2 N[C@@H]1CC[C@H](O)C1 72349 [0,1,0,1,0,0|0,1,0]=3 352 B7R1.2 N[C@@H]1CC[C@H](O)C1 W11751 [0,1,0,1,0,0|0,1,0]=3 353 B7R1.2 N[C@H]1CC[C@H](N)C1 F53332 [0,1,0,1,0,0|1,0,0]=3 354 B7R1.2 N[C@H]1CC[C@H](O)C1 27518 [0,1,0,1,0,0|0,1,0]=3 355 B7R1.2 N[C@H]1CC[C@H](O)C1 31093 [0,1,0,1,0,0|0,1,0]=3 356 B7R1.2 N[C@H]1CC[C@H](O)C1 W11748 [0,1,0,1,0,0|0,1,0]=3 357 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,1,0,1,0,0|0,1,1]=4 358 B7R1.2 O[C@H]1CC[C@@H](O)C1 P16667 [0,1,0,1,0,0|0,1,0]=3 359 B7R1.3 C=C1CCNCC1 88914 [0,1,0,1,0,0|1,0,1]=4 360 B7R1.3 C=C1CCOCC1 84295 [0,1,0,1,0,0|1,0,1]=4 361 B7R1.3 CC1=CCNCC1 A11257 [0,1,0,1,0,0|1,0,1]=4 362 B7R1.3 C[C@H]1CCCCN1 C73894 [0,1,0,1,0,0|1,0,0]=3 363 B7R1.3 C[C@H]1CCCNC1 36405 [0,1,0,1,0,0|1,0,0]=3 364 B7R1.3 C[C@H]1CNCCO1 24564 [0,1,0,1,0,0|0,1,0]=3 365 B7R1.3 C[C@H]1CNCCO1 27729 [0,1,0,1,0,0|0,1,0]=3 366 B7R1.3 C[C@H]1CNCCO1 F13460 [0,1,0,1,0,0|0,1,0]=3 367 B7R1.3 C[C@H]1CNCCO1 P11013 [0,1,0,1,0,0|0,1,0]=3 368 B7R1.3 C[C@H]1COCCN1 72593 [0,1,0,1,0,0|1,0,0]=3 369 B7R1.3 F[C@H]1CCCNC1 37161 [0,1,0,1,0,0|1,0,0]=3 370 B7R1.3 F[C@H]1CCCNC1 37162 [0,1,0,1,0,0|1,0,0]=3 371 B7R1.3 N[C@@H]1C=CCCC1 D84435 [0,1,0,1,0,0|1,0,1]=4 372 B7R1.3 N[C@H]1CCCNC1 C72133 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.3 N[C@H]1CCCOC1 F10442 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.3 O=C1CCCCS1 D95162 [0,1,0,1,0,0|0,1,1]=4 375 B7R1.3 O[C@@H]1CNCCO1 26254 [0,1,0,1,0,0|1,1,0]=4 376 B7R1.3 O[C@H]1CCCOC1 P10754 [0,1,0,1,0,0|0,1,0]=3 377 B7R1.3 O[C@H]1CCCOC1 P10755 [0,1,0,1,0,0|0,1,0]=3 378 B7R1.3 SC1CCNCC1 39018 [0,1,0,1,0,0|0,0,0]=2 379 B7R1.3 SC1CCOCC1 AT12453 [0,1,0,1,0,0|0,0,0]=2 380 B7R1.3 S[C@H]1CCCNC1 P11853 [0,1,0,1,0,0|0,0,0]=2 381 B7R1.4 Br[C@H]1CCC[C@@H]1Br D97021 [0,1,0,1,0,0|1,0,0]=3 382 B7R1.4 CC1CNCC1C P18713 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.4 C[C@@H]1CCC[C@@H]1N 72991 [0,1,0,1,0,0|1,0,0]=3 384 B7R1.4 C[C@@H]1CCC[C@@H]1O 72407 [0,1,0,1,0,0|0,1,0]=3 385 B7R1.4 C[C@@H]1CNC[C@@H]1F 73104 [0,1,0,1,0,0|2,0,0]=4 386 B7R1.4 C[C@@H]1CNC[C@@H]1N F13008 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.4 C[C@@H]1CNC[C@@H]1O 72981 [0,1,0,1,0,0|1,1,0]=4 388 B7R1.4 C[C@H]1CCC[C@@H]1O 71002 [0,1,0,1,0,0|0,1,0]=3 389 B7R1.4 C[C@H]1CNC[C@@H]1O 72668 [0,1,0,1,0,0|1,1,0]=4 390 B7R1.4 C[C@H]1COC[C@@H]1N P16382 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.4 C[C@H]1COC[C@@H]1O 73077 [0,1,0,1,0,0|1,1,0]=4 392 B7R1.4 F[C@H]1CNC[C@H]1F 83249 [0,1,0,1,0,0|2,0,0]=4 393 B7R1.4 NC1CCCC1N F16273 [0,1,0,1,0,0|1,0,0]=3 394 B7R1.4 NC1COCC1O O11159 [0,1,0,1,0,0|1,1,0]=4 395 B7R1.4 N[C@@H]1CCC[C@@H]1O P10925 [0,1,0,1,0,0|0,1,0]=3 396 B7R1.4 N[C@@H]1COC[C@@H]1F W12424 [0,1,0,1,0,0|2,0,0]=4 397 B7R1.4 N[C@@H]1COC[C@@H]1N P15675 [0,1,0,1,0,0|2,0,0]=4 398 B7R1.4 N[C@@H]1COC[C@@H]1O F53671 [0,1,0,1,0,0|1,1,0]=4 399 B7R1.4 N[C@@H]1COC[C@@H]1O P12686 [0,1,0,1,0,0|1,1,0]=4 400 B7R1.4 N[C@H]1CCC[C@@H]1F P17786 [0,1,0,1,0,0|1,0,0]=3 401 B7R1.4 N[C@H]1CCC[C@@H]1N F16352 [0,1,0,1,0,0|1,0,0]=3 402 B7R1.4 N[C@H]1CCC[C@@H]1O 71753 [0,1,0,1,0,0|0,1,0]=3 403 B7R1.4 N[C@H]1CCC[C@H]1N I12005 [0,1,0,1,0,0|1,0,0]=3 404 B7R1.4 N[C@H]1CCSC1=O O10218 [0,1,0,1,0,0|1,0,1]=4 405 B7R1.4 N[C@H]1CNC[C@@H]1F D72106 [0,1,0,1,0,0|2,0,0]=4 406 B7R1.4 N[C@H]1COC[C@@H]1F W12730 [0,1,0,1,0,0|2,0,0]=4 407 B7R1.4 N[C@H]1COC[C@@H]1N 37783 [0,1,0,1,0,0|2,0,0]=4 408 B7R1.4 N[C@H]1COC[C@@H]1N 37786 [0,1,0,1,0,0|2,0,0]=4 409 B7R1.4 N[C@H]1COC[C@@H]1N P15676 [0,1,0,1,0,0|2,0,0]=4 410 B7R1.4 N[C@H]1COC[C@@H]1O 71841 [0,1,0,1,0,0|1,1,0]=4 411 B7R1.4 N[C@H]1COC[C@@H]1O P12486 [0,1,0,1,0,0|1,1,0]=4 412 B7R1.4 N[C@H]1COC[C@@H]1O P15828 [0,1,0,1,0,0|1,1,0]=4 413 B7R1.4 O[C@@H]1CNC[C@@H]1F 72988 [0,1,0,1,0,0|1,1,0]=4 414 B7R1.4 O[C@H]1CNC[C@@H]1F 38827 [0,1,0,1,0,0|1,1,0]=4 415 B7R1.4 O[C@H]1CNC[C@@H]1F P15834 [0,1,0,1,0,0|1,1,0]=4 416 B7R1.4 O[C@H]1CNC[C@@H]1O 39002 [0,1,0,1,0,0|1,1,0]=4 417 B7R1.4 O[C@H]1CNC[C@@H]1O P15707 [0,1,0,1,0,0|1,1,0]=4 418 B7R1.4 O[C@H]1COC[C@@H]1F 73076 [0,1,0,1,0,0|1,1,0]=4 419 B7R1.4 O[C@H]1COC[C@@H]1O 66690 [0,1,0,1,0,0|1,1,0]=4 420 B7R1.6 CCNC1CCC1 W19308 [0,1,0,1,0,0|2,0,0]=4 421 B7R1.6 CCNC1COC1 32797 [0,1,0,1,0,0|1,1,0]=4 422 B7R1.6 CCOC1CNC1 C16603 [0,1,0,1,0,0|2,0,0]=4 423 B7R1.6 CNCC1COC1 32854 [0,1,0,1,0,0|1,1,0]=4 424 B7R1.6 CNC[C@H]1CCO1 D96714 [0,1,0,1,0,0|1,1,0]=4 425 B7R1.6 COCC1CNC1 36064 [0,1,0,1,0,0|2,0,0]=4 426 B7R1.6 COCC1CNC1 37073 [0,1,0,1,0,0|2,0,0]=4 427 B7R1.6 COC[C@H]1CCN1 38829 [0,1,0,1,0,0|2,0,0]=4 428 B7R1.6 COC[C@H]1CCN1 P15803 [0,1,0,1,0,0|2,0,0]=4 429 B7R1.6 NCCC1CCC1 P10851 [0,1,0,1,0,0|2,0,0]=4 430 B7R1.6 NCCC1COC1 85783 [0,1,0,1,0,0|1,1,0]=4 431 B7R1.6 OCCC1CCC1 32129 [0,1,0,1,0,0|2,0,0]=4 432 B7R1.6 OCCC1CNC1 P16512 [0,1,0,1,0,0|2,0,0]=4 433 B7R1.6 OCCC1COC1 32759 [0,1,0,1,0,0|1,1,0]=4 434 B7R1.6 OCC[C@H]1CCO1 P17680 [0,1,0,1,0,0|1,1,0]=4 435 B7R1.9 NCC1CC1CO C14991 [0,1,0,1,0,0|1,1,0]=4 436 B7R1.9 NC[C@H]1C[C@@H]1CN D79389 [0,1,0,1,0,0|2,0,0]=4 437 B7R1.9 OC[C@H]1C[C@H]1CO P16470 [0,1,0,1,0,0|1,1,0]=4 438 B7R1.10 C=C1CC(CO)C1 D79070 [0,1,0,1,0,0|1,0,1]=4 439 B7R1.10 CC1CC(CN)C1 72944 [0,1,0,1,0,0|1,0,0]=3 440 B7R1.10 CN1CC(CN)C1 37075 [0,1,0,1,0,0|2,0,0]=4 441 B7R1.10 CN1CC(CO)C1 P17862 [0,1,0,1,0,0|1,1,0]=4 442 B7R1.10 CNC1CC(C)C1 72947 [0,1,0,1,0,0|1,0,0]=3 443 B7R1.10 CNC1CC(O)C1 37731 [0,1,0,1,0,0|0,1,0]=3 444 B7R1.10 CNC1CN(C)C1 38831 [0,1,0,1,0,0|2,0,0]=4 445 B7R1.10 CN[C@H]1C[C@@H](O)C1 P13897 [0,1,0,1,0,0|0,1,0]=3 446 B7R1.10 CN[C@H]1C[C@H](O)C1 38892 [0,1,0,1,0,0|0,1,0]=3 447 B7R1.10 COC1CC(=O)C1 P12741 [0,1,0,1,0,0|0,1,1]=4 448 B7R1.10 COC1CC(N)C1 37221 [0,1,0,1,0,0|1,0,0]=3 449 B7R1.10 COC1CC(O)C1 R10063 [0,1,0,1,0,0|0,1,0]=3 450 B7R1.10 CO[C@H]1C[C@@H](N)C1 39167 [0,1,0,1,0,0|1,0,0]=3 451 B7R1.10 CO[C@H]1C[C@H](N)C1 39168 [0,1,0,1,0,0|1,0,0]=3 452 B7R1.10 N#CC1CC(I)C1 AT12394 [0,1,0,1,0,0|1,0,1]=4 453 B7R1.10 N#CC1CC(N)C1 37826 [0,1,0,1,0,0|1,0,1]=4 454 B7R1.10 N#C[C@H]1C[C@@H](N)C1 P16656 [0,1,0,1,0,0|1,0,1]=4 455 B7R1.10 N#C[C@H]1C[C@@H](O)C1 39462 [0,1,0,1,0,0|0,1,1]=4 456 B7R1.10 N#C[C@H]1C[C@H](N)C1 P17914 [0,1,0,1,0,0|1,0,1]=4 457 B7R1.10 NCC1CC(F)C1 38649 [0,1,0,1,0,0|1,0,0]=3 458 B7R1.10 NCC1CC(O)C1 37219 [0,1,0,1,0,0|0,1,0]=3 459 B7R1.10 NC[C@H]1C[C@H](O)C1 37659 [0,1,0,1,0,0|0,1,0]=3 460 B7R1.10 N[C@H]1C[C@@H](CO)C1 29808 [0,1,0,1,0,0|1,0,0]=3 461 B7R1.10 N[C@H]1C[C@@H](CO)C1 37494 [0,1,0,1,0,0|1,0,0]=3 462 B7R1.10 N[C@H]1C[C@H](CO)C1 37495 [0,1,0,1,0,0|1,0,0]=3 463 B7R1.10 O=C1CC(CBr)C1 39031 [0,1,0,1,0,0|0,1,1]=4 464 B7R1.10 O=C1CC(CCl)C1 P11243 [0,1,0,1,0,0|0,1,1]=4 465 B7R1.10 OCC1CC(F)C1 72453 [0,1,0,1,0,0|1,0,0]=3 466 B7R1.10 OCC1CC(O)C1 N10548 [0,1,0,1,0,0|0,1,0]=3 467 B7R1.10 O[C@H]1C[C@@H](CF)C1 P21066 [0,1,0,1,0,0|0,1,0]=3 468 B7R1.21 CC1(CCO)CC1 P14058 [0,1,0,1,0,0|2,0,0]=4 469 B7R1.21 CC1(CCO)N=N1 F18261 [0,1,0,1,0,0|2,0,0]=4 470 B7R1.21 CCOC1(O)CC1 O10402 [0,1,0,1,0,0|1,1,0]=4 471 B7R1.22 CNC(=O)C1CC1 F14269 [0,1,0,1,0,0|0,1,1]=4 472 B7R1.22 N[C@@H](CO)C1CC1 N11217 [0,1,0,1,0,0|1,0,0]=3 473 B7R1.22 N[C@@H](CO)C1CC1 P18914 [0,1,0,1,0,0|1,0,0]=3 474 B7R1.22 N[C@@H](CO)C1CC1 Y14567 [0,1,0,1,0,0|1,0,0]=3 475 B7R1.22 O=C(CO)C1CC1 E72699 [0,1,0,1,0,0|0,1,1]=4 476 B7R1.25 C#CC1(C)COC1 32903 [0,1,0,1,0,0|2,0,0]=4 477 B7R1.25 CC1(C#N)COC1 39057 [0,1,0,1,0,0|2,0,0]=4 478 B7R1.25 CC1(CF)CNC1 D79152 [0,1,0,1,0,0|2,0,0]=4 479 B7R1.25 CC1(CN)CNC1 80498 [0,1,0,1,0,0|2,0,0]=4 480 B7R1.25 CC1(CO)CCC1 90942 [0,1,0,1,0,0|0,1,0]=3 481 B7R1.25 CC1(CO)CNC1 73126 [0,1,0,1,0,0|1,1,0]=4 482 B7R1.25 CCC1(C)CNC1 D79218 [0,1,0,1,0,0|2,0,0]=4 483 B7R1.25 CCC1(F)CNC1 D79682 [0,1,0,1,0,0|2,0,0]=4 484 B7R1.25 CCC1(N)COC1 32880 [0,1,0,1,0,0|2,0,0]=4 485 B7R1.25 CCC1(O)COC1 69107 [0,1,0,1,0,0|1,1,0]=4 486 B7R1.25 CNC1(C)COC1 39042 [0,1,0,1,0,0|2,0,0]=4 487 B7R1.25 C[C@]1(CN)CCO1 D79679 [0,1,0,1,0,0|2,0,0]=4 488 B7R1.25 C[C@]1(CN)CCO1 P20357 [0,1,0,1,0,0|2,0,0]=4 489 B7R1.25 C[C@]1(CO)CCN1 P18401 [0,1,0,1,0,0|1,1,0]=4 490 B7R1.25 FC1(CBr)COC1 32850 [0,1,0,1,0,0|2,0,0]=4 491 B7R1.25 N#CC1(N)CCC1 72155 [0,1,0,1,0,0|1,0,1]=4 492 B7R1.25 N#CC1(O)CCC1 F50564 [0,1,0,1,0,0|0,1,1]=4 493 B7R1.25 NC1(CF)COC1 P18909 [0,1,0,1,0,0|2,0,0]=4 494 B7R1.25 NC1(CO)CCC1 P11244 [0,1,0,1,0,0|1,0,0]=3 495 B7R1.25 NC1(CO)COC1 32838 [0,1,0,1,0,0|2,0,0]=4 496 B7R1.25 NCC1(F)CCC1 85743 [0,1,0,1,0,0|1,0,0]=3 497 B7R1.25 NCC1(F)COC1 32924 [0,1,0,1,0,0|2,0,0]=4 498 B7R1.25 NCC1(O)CCC1 27372 [0,1,0,1,0,0|0,1,0]=3 499 B7R1.25 NCC1(O)COC1 32889 [0,1,0,1,0,0|1,1,0]=4 500 B7R1.25 OC1(CF)CNC1 P18473 [0,1,0,1,0,0|1,1,0]=4 501 B7R1.25 OCC1(F)CCC1 85746 [0,1,0,1,0,0|1,0,0]=3 502 B7R1.25 OCC1(F)COC1 32840 [0,1,0,1,0,0|2,0,0]=4 503 B7R1.25 OCC1(O)CCC1 AT20135 [0,1,0,1,0,0|0,1,0]=3 504 B7R1.25 OCC1(O)CNC1 P15456 [0,1,0,1,0,0|1,1,0]=4 505 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,1,0,1,0,0|0,1,1]=4 506 B7R1.16 CC1(C)CC(N)C1 P15356 [0,1,0,1,0,0|1,0,0]=3 507 B7R1.16 CC1(C)CC(O)C1 P16551 [0,1,0,1,0,0|0,1,0]=3 508 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,1,0,1,0,0|0,1,1]=4 509 B7R1.16 CC1(N)CC(F)C1 P18908 [0,1,0,1,0,0|1,0,0]=3 510 B7R1.16 CC1(N)CC(O)C1 38885 [0,1,0,1,0,0|0,1,0]=3 511 B7R1.16 C[C@]1(N)C[C@@H](O)C1 P13531 [0,1,0,1,0,0|0,1,0]=3 512 B7R1.16 C[C@]1(N)C[C@H](O)C1 38886 [0,1,0,1,0,0|0,1,0]=3 513 B7R1.16 C[C@]1(O)C[C@@H](N)C1 38620 [0,1,0,1,0,0|0,1,0]=3 514 B7R1.16 FC1(F)CC(Br)C1 38851 [0,1,0,1,0,0|2,0,0]=4 515 B7R1.16 NC1CC(F)(F)C1 P11255 [0,1,0,1,0,0|2,0,0]=4 516 B7R1.20 C[C@H](O)CC1CC1 79072 [0,1,0,1,0,0|0,1,0]=3 517 B7R1.32 C[C@]1(N)CC1(F)F C14531 [0,1,0,1,0,0|2,0,0]=4 518 B7R1.17 CC1(C)CC[C@@H]1N AT10475 [0,1,0,1,0,0|1,0,0]=3 519 B7R1.17 C[C@@H]1NCC1(F)F D79133 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.17 C[C@@H]1NCC1(F)F P20356 [0,1,0,1,0,0|2,0,0]=4 521 B7R1.18 CC(=O)C1COC1 79962 [0,1,0,1,0,0|0,1,1]=4 522 B7R1.18 CC(C)C1CNC1 D79219 [0,1,0,1,0,0|1,0,0]=3 523 B7R1.18 CN(C)C1CNC1 P16271 [0,1,0,1,0,0|2,0,0]=4 524 B7R1.18 C[C@H](N)C1CCC1 93060 [0,1,0,1,0,0|1,0,0]=3 525 B7R1.18 C[C@H](N)C1CCC1 93062 [0,1,0,1,0,0|1,0,0]=3 526 B7R1.18 C[C@H](O)C1COC1 P18451 [0,1,0,1,0,0|0,1,0]=3 527 B7R1.18 FC(F)C1CNC1 P13128 [0,1,0,1,0,0|2,0,0]=4 528 B7R1.19 CC(=O)C1(Cl)CC1 D86180 [0,1,0,1,0,0|0,1,1]=4 529 B7R1.19 CC(C)C1(O)CC1 P17163 [0,1,0,1,0,0|1,0,0]=3 530 B7R1.7 C=CCC[C@H]1CO1 61994 [0,1,0,1,0,0|0,1,1]=4 531 B7R1.7 OCCCC1CC1 F52480 [0,1,0,1,0,0|1,0,0]=3 532 B7R1.14 CC1(Br)CCCC1 P19649 [0,1,0,1,0,0|1,0,0]=3 533 B7R1.14 CC1(C)CCCN1 71736 [0,1,0,1,0,0|1,0,0]=3 534 B7R1.14 CC1(C)CCCN1 71895 [0,1,0,1,0,0|1,0,0]=3 535 B7R1.14 CC1(C)CCNC1 28371 [0,1,0,1,0,0|1,0,0]=3 536 B7R1.14 CC1(C)COCN1 FD10630 [0,1,0,1,0,0|2,0,0]=4 537 B7R1.14 CC1(N)CCCC1 90423 [0,1,0,1,0,0|1,0,0]=3 538 B7R1.14 C[C@]1(F)CCNC1 P15373 [0,1,0,1,0,0|1,0,0]=3 539 B7R1.14 C[C@]1(N)CCOC1 38927 [0,1,0,1,0,0|1,0,0]=3 540 B7R1.14 C[C@]1(O)CCNC1 D96498 [0,1,0,1,0,0|0,1,0]=3 541 B7R1.14 C[C@]1(O)CCOC1 69114 [0,1,0,1,0,0|0,1,0]=3 542 B7R1.26 CC(C)(N)C1CC1 72848 [0,1,0,1,0,0|1,0,0]=3 543 B7R1.26 CC(C)(O)C1CC1 78550 [0,1,0,1,0,0|0,1,0]=3 544 B7R2.11 C1NC2CC1C2 37897 [0,0,0,2,0,0|1,0,0]=3 545 B7R2.13 C1CC2CC2N1 33368 [0,0,0,2,0,0|1,0,0]=3 546 B7R2.13 C1NCC2CC12 80426 [0,0,0,2,0,0|2,0,0]=4 547 B7R2.16 C1CC12CNC2 87106 [0,0,0,2,0,0|2,0,0]=4