0 B7R0.6 CC(=O)CCC(=O)O 079484 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)CCC(C)=O 494125 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(=O)CCC(C)C 106440 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.6 CC(=O)CCN(C)C 043224 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(=O)NCC(=O)O 097974 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 CC(=O)NCC(C)C 103683 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.6 CC(=O)OCC(=O)O 228175 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.6 CC(=O)OCC(C)C 095004 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.6 CC(=O)\C=C\N(C)C 106573 [0,0,0,0,0,0|2,0,2]=4 9 B7R0.6 CC(C)COC(=O)Cl 046752 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.6 CC(C)SCC(=O)O 311009 [0,0,0,0,0,0|1,0,0]=1 11 B7R0.6 CC(C)\C=C\C(=O)O 011183 [0,0,0,0,0,0|0,0,2]=2 12 B7R0.6 CC(O)CCC(C)O 241359 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.6 CN(C)CCC(=O)O 046799 [0,0,0,0,0,0|1,0,0]=1 14 B7R0.6 CN(C)CCN(C)C 023278 [0,0,0,0,0,0|4,0,0]=4 15 B7R0.6 CN(C)CCN(C)C 102583 [0,0,0,0,0,0|4,0,0]=4 16 B7R0.6 CN(C)CCN(C)C 104582 [0,0,0,0,0,0|4,0,0]=4 17 B7R0.6 C[N-](C)CC[N-](C)C 466866 [0,0,0,0,0,0|4,0,0]=4 18 B7R0.6 N=C(N)NCC(=O)O 450285 [0,0,0,0,0,0|3,0,1]=4 19 B7R0.6 N=C(O)CCC(=O)O 103305 [0,0,0,0,0,0|2,0,1]=3 20 B7R0.6 NC(=O)CCC(N)=O 099420 [0,0,0,0,0,0|3,0,1]=4 21 B7R0.6 NC(=O)NCC(=O)O 066647 [0,0,0,0,0,0|3,0,1]=4 22 B7R0.6 O=C(Cl)CCC(=O)Cl 099029 [0,0,0,0,0,0|3,0,1]=4 23 B7R0.6 O=C(O)CCC(=O)O 104604 [0,0,0,0,0,0|2,0,1]=3 24 B7R0.6 O=C(O)CCC(=O)O 239121 [0,0,0,0,0,0|2,0,1]=3 25 B7R0.6 O=C(O)CC[N+](=O)[O-] 035948 [0,0,0,0,0,0|3,0,0]=3 26 B7R0.6 O=C([O-])CCC(=O)O 103570 [0,0,0,0,0,0|2,0,1]=3 27 B6R0.4 C#CCCC(=O)O 164204 [1,0,0,0,0,0|0,0,2]=3 28 B6R0.4 C(CC)=CC(=O)O 001396 [1,0,0,0,0,0|0,0,2]=3 29 B6R0.4 C=C(C)CNCC 098963 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.4 C=CCCC(=O)O 002777 [1,0,0,0,0,0|0,0,2]=3 31 B6R0.4 C=CCCC(C)=O 358446 [1,0,0,0,0,0|1,0,2]=4 32 B6R0.4 C=COCC(C)C 103137 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.4 CC(=O)CCCCl 326218 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.4 CC(=O)CCCO 093373 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.4 CC(=O)NCCN 226270 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.4 CC(=O)NCCO 094790 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 CC(=O)NCCS 106473 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.4 CC(=O)OCCBr 024963 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.4 CC(=O)OCCO 046708 [1,0,0,0,0,0|3,0,0]=4 40 B6R0.4 CC(Br)CCCBr 001096 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.4 CC(C)CN=C=O 044447 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.4 CC(C)CN=C=S 008985 [1,0,0,0,0,0|1,1,1]=4 43 B6R0.4 CC(C)CON=O 099090 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 CC(C)NCCO 069257 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.4 CC(C)OCCO 150900 [1,0,0,0,0,0|1,0,1]=3 46 B6R0.4 CC(O)CCCO 386330 [1,0,0,0,0,0|1,0,1]=3 47 B6R0.4 CCC#CC(=O)O 164200 [1,0,0,0,0,0|0,0,2]=3 48 B6R0.4 CCCCB(O)O 010773 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.4 CCCCC(=O)Cl 099590 [1,0,0,0,0,0|1,0,0]=2 50 B6R0.4 CCCCC(=O)O 066625 [1,0,0,0,0,0|0,0,0]=1 51 B6R0.4 CCCCC(C)=O 098350 [1,0,0,0,0,0|1,0,0]=2 52 B6R0.4 CCCCC(C)N 214315 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 CCCCC(N)=O 176500 [1,0,0,0,0,0|1,0,0]=2 54 B6R0.4 CCCCN(C)C 115800 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.4 CCCC[C@@H](C)O 036116 [1,0,0,0,0,0|1,0,1]=3 56 B6R0.4 CCCNC(C)=O 099232 [1,0,0,0,0,0|2,0,0]=3 57 B6R0.4 CCCNC(N)=S 018984 [1,0,0,0,0,0|2,1,0]=4 58 B6R0.4 CCCOC(C)=O 104128 [1,0,0,0,0,0|2,0,0]=3 59 B6R0.4 CCOCC(=O)O 461062 [1,0,0,0,0,0|1,0,0]=2 60 B6R0.4 CCSCC(=O)O 001760 [1,0,0,0,0,0|1,0,0]=2 61 B6R0.4 CN(C)CCC#N 044322 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.4 CN(C)CCCBr 079586 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.4 CN(C)CCCCl 240358 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.4 CN(C)CCCN 094726 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.4 CN(C)CCCO 242665 [1,0,0,0,0,0|1,0,1]=3 66 B6R0.4 CN(C)\C=C\C=O 044782 [1,0,0,0,0,0|1,0,2]=4 67 B6R0.4 CNCCC(C)C 321590 [1,0,0,0,0,0|2,0,0]=3 68 B6R0.4 CNCCN(C)C 236768 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.4 COCCC(=O)Cl 014676 [1,0,0,0,0,0|2,0,0]=3 70 B6R0.4 COCCC(=O)O 091199 [1,0,0,0,0,0|1,0,0]=2 71 B6R0.4 COCCC(N)=O 091205 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.4 CSCCC(=O)O 013666 [1,0,0,0,0,0|1,0,0]=2 73 B6R0.4 NC(=O)NCCO 319865 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.4 NC(=O)OCCCl 103494 [1,0,0,0,0,0|3,0,0]=4 75 B6R0.4 NCCCC(=O)O 005047 [1,0,0,0,0,0|1,0,0]=2 76 B6R0.4 NCCNC(N)=O 033079 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.4 O=C(Cl)CCCBr 001349 [1,0,0,0,0,0|2,0,0]=3 78 B6R0.4 O=C(Cl)CCCCl 099540 [1,0,0,0,0,0|2,0,0]=3 79 B6R0.4 O=C(O)CCCBr 043390 [1,0,0,0,0,0|1,0,0]=2 80 B6R0.4 O=C([O-])CNCO 226097 [1,0,0,0,0,0|2,0,1]=4 81 B6R0.4 O=CCCC(=O)O 103323 [1,0,0,0,0,0|1,0,1]=3 82 B8R0.9 COC(=O)CCC(=O)Cl 366676 [0,1,0,0,0,0|2,0,1]=4 83 B8R0.9 COC(=O)CCC(=O)O 001779 [0,1,0,0,0,0|1,0,1]=3 84 B8R0.9 COC(=O)CCC(C)=O 099360 [0,1,0,0,0,0|1,0,1]=3 85 B8R0.9 COC(=O)CSC(C)C 095097 [0,1,0,0,0,0|1,0,0]=2 86 B8R0.9 COC(=O)\C=C\C(C)C 011190 [0,1,0,0,0,0|0,0,2]=3 87 B8R0.9 NCC(=O)CCC(=O)O 066621 [0,1,0,0,0,0|1,0,1]=3 88 B8R0.9 NCC(=O)NCC(=O)O 094740 [0,1,0,0,0,0|2,0,1]=4 89 B8R0.23 CC(=O)CC(=O)N(C)C 324094 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.23 CC(=O)CC(C)C(=O)O 066644 [0,1,0,0,0,0|1,0,1]=3 91 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M03026 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.23 CC(=O)OC(C)C(=O)O 104166 [0,1,0,0,0,0|2,0,1]=4 93 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 036652 [0,1,0,0,0,0|2,0,1]=4 94 B8R0.23 CC(C)CC(N)C(=O)O 080309 [0,1,0,0,0,0|0,0,0]=1 95 B8R0.23 CC(C)CC(N)C(=O)O 235900 [0,1,0,0,0,0|0,0,0]=1 96 B8R0.23 CC(C)CC(O)C(=O)O 320241 [0,1,0,0,0,0|0,0,0]=1 97 B8R0.23 CC(C)C[C@@H](N)C(=O)O 043443 [0,1,0,0,0,0|0,0,0]=1 98 B8R0.23 CC(C)C[C@H](N)C(=O)O 102086 [0,1,0,0,0,0|0,0,0]=1 99 B8R0.23 CC(C)C[C@H](N)C(=O)O M03060 [0,1,0,0,0,0|0,0,0]=1 100 B8R0.23 CC(C)C[C@H](N)C(N)=O 224383 [0,1,0,0,0,0|1,0,0]=2 101 B8R0.23 CC(C)C[C@H](O)C(=O)O 233788 [0,1,0,0,0,0|0,0,0]=1 102 B8R0.23 CC(C)NC(=O)C(=O)O 031905 [0,1,0,0,0,0|1,0,1]=3 103 B8R0.23 CS(=O)C[C@H](N)C(=O)O 226042 [0,1,0,0,0,0|2,0,0]=3 104 B8R0.23 NC(=O)C[C@H](N)C(=O)O 236717 [0,1,0,0,0,0|2,0,1]=4 105 B8R0.23 NC(=O)C[C@H](N)C(=O)O M02998 [0,1,0,0,0,0|2,0,1]=4 106 B8R0.23 NC(CC(=O)O)C(=O)O 237050 [0,1,0,0,0,0|2,0,1]=4 107 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 102085 [0,1,0,0,0,0|2,0,1]=4 108 B8R0.23 N[C@@H](CC(=O)O)C(=O)O M03000 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.23 N[C@H](CC(=O)O)C(=O)O 040077 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.23 O=C(O)CC(Br)C(=O)O 433194 [0,1,0,0,0,0|2,0,1]=4 111 B8R0.23 O=C(O)CC(O)C(=O)O 364219 [0,1,0,0,0,0|2,0,1]=4 112 B8R0.23 O=C(O)CC(S)C(=O)O 358266 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 040082 [0,1,0,0,0,0|2,0,1]=4 114 B8R0.23 O=C(O)C[C@H](O)C(=O)O 152310 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.29 CC(C)(C)CCC(=O)O 046101 [0,1,0,0,0,0|0,0,0]=1 116 B8R0.29 CC(C)(C)COC(=O)Cl 103231 [0,1,0,0,0,0|2,0,0]=3 117 B8R0.29 CC(C)(C)OCC(=O)O 023523 [0,1,0,0,0,0|1,0,0]=2 118 B8R0.29 C[C@@H](O)COC(C)(C)C 036099 [0,1,0,0,0,0|2,0,1]=4 119 B8R0.29 NC(=O)CCC(F)(F)F 103297 [0,1,0,0,0,0|3,0,0]=4 120 B8R0.29 O=C(Cl)CCC(F)(F)F 372909 [0,1,0,0,0,0|3,0,0]=4 121 B8R0.29 O=C(O)CCC(F)(F)F 001553 [0,1,0,0,0,0|2,0,0]=3 122 B8R0.29 O=C(O)CCP(=O)(O)O 003781 [0,1,0,0,0,0|3,0,0]=4 123 B8R1.3 CC1=NNC(=O)CC1 068760 [0,0,0,1,0,0|2,0,1]=4 124 B8R1.3 CC1CCC(=O)CC1 241022 [0,0,0,1,0,0|1,0,0]=2 125 B8R1.3 CC1CCC(N)CC1 235459 [0,0,0,1,0,0|2,0,1]=4 126 B8R1.3 CC1CCC(O)CC1 221545 [0,0,0,1,0,0|1,0,1]=3 127 B8R1.3 CN1CCC(=O)CC1 078184 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.3 CN1CCC(=O)CC1 105797 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.3 CN1CCC(O)CC1 023287 [0,0,0,1,0,0|2,0,1]=4 130 B8R1.3 C[C@H]1CC[C@H](N)CC1 040157 [0,0,0,1,0,0|2,0,1]=4 131 B8R1.3 C[C@H]1CC[C@H](O)CC1 103562 [0,0,0,1,0,0|1,0,1]=3 132 B8R1.3 N[C@H]1CC[C@@H](O)CC1 036775 [0,0,0,1,0,0|2,0,1]=4 133 B8R1.3 N[C@H]1CC[C@H](O)CC1 076683 [0,0,0,1,0,0|2,0,1]=4 134 B8R1.3 N[C@H]1CC[C@H](O)CC1 103705 [0,0,0,1,0,0|2,0,1]=4 135 B8R1.3 O=C1CCC(=O)CC1 078914 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.3 O=C1CCC(O)CC1 069093 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.3 OC1CCC(O)CC1 241344 [0,0,0,1,0,0|2,0,1]=4 138 B8R1.23 O=C1CC(C(=O)O)C1 066492 [0,0,0,1,0,0|1,0,1]=3 139 B8R1.35 CC(=O)NCC1CC1 103786 [0,0,0,1,0,0|2,0,0]=3 140 B8R1.35 O=C(O)CCC1CC1 011665 [0,0,0,1,0,0|0,0,0]=1 141 B8R1.51 CC1(C)CNC(=O)C1 043825 [0,0,0,1,0,0|2,0,0]=3 142 B8R1.51 CC1(C)CNC(=S)N1 103342 [0,0,0,1,0,0|2,1,0]=4 143 B8R1.51 CC1(C)COC(=S)N1 330663 [0,0,0,1,0,0|2,1,0]=4 144 B8R1.51 CC1(C)OCC(=O)O1 233926 [0,0,0,1,0,0|1,0,0]=2 145 B8R1.51 CC1=NC(C)(C)CO1 235855 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.51 NC1CCS(=O)(=O)C1 065028 [0,0,0,1,0,0|2,0,1]=4 147 B8R1.77 CC1(C)CC1C(=O)O 066488 [0,0,0,1,0,0|0,0,0]=1 148 B8R1.77 O=C(O)C1CC1(F)F 024173 [0,0,0,1,0,0|2,0,0]=3 149 B6R0.2 CC(=O)C=C(C)C 098815 [0,0,0,0,1,0|1,0,2]=4 150 B6R0.2 CC(=O)CC(C)=O 100600 [0,0,0,0,1,0|2,0,1]=4 151 B6R0.2 CC(=O)CC(C)C 044985 [0,0,0,0,1,0|1,0,0]=2 152 B6R0.2 CC(=O)CC(C)C 102383 [0,0,0,0,1,0|1,0,0]=2 153 B6R0.2 CC(=O)CC(N)=O 444419 [0,0,0,0,1,0|2,0,1]=4 154 B6R0.2 CC(=O)NC(C)C 208609 [0,0,0,0,1,0|2,0,0]=3 155 B6R0.2 CC(=O)OC(C)C 099370 [0,0,0,0,1,0|2,0,0]=3 156 B6R0.2 CC(C)=CC(=O)Cl 438394 [0,0,0,0,1,0|1,0,2]=4 157 B6R0.2 CC(C)=CC(=O)O 208603 [0,0,0,0,1,0|0,0,2]=3 158 B6R0.2 CC(C)=NC(C)C 022053 [0,0,0,0,1,0|3,0,0]=4 159 B6R0.2 CC(C)CB(O)O 045297 [0,0,0,0,1,0|1,0,1]=3 160 B6R0.2 CC(C)CC(=O)Cl 520885 [0,0,0,0,1,0|1,0,0]=2 161 B6R0.2 CC(C)CC(=O)O 242835 [0,0,0,0,1,0|0,0,0]=1 162 B6R0.2 CC(C)CC(C)N 214337 [0,0,0,0,1,0|2,0,1]=4 163 B6R0.2 CC(C)CC(C)O 242810 [0,0,0,0,1,0|1,0,1]=3 164 B6R0.2 CC(C)CC(N)=O 342138 [0,0,0,0,1,0|1,0,0]=2 165 B6R0.2 CC(C)CS(=O)[O-] 070723 [0,0,0,0,1,0|1,0,1]=3 166 B6R0.2 CC(C)NC(N)=O 101565 [0,0,0,0,1,0|2,0,0]=3 167 B6R0.2 CC(C)NC(N)=S 018760 [0,0,0,0,1,0|2,1,0]=4 168 B6R0.2 CC(Cl)OC(=O)Cl 019459 [0,0,0,0,1,0|3,0,0]=4 169 B6R0.2 CC(N)CC(=O)O 208617 [0,0,0,0,1,0|1,0,0]=2 170 B6R0.2 CC(O)CN(C)C 092070 [0,0,0,0,1,0|2,0,1]=4 171 B6R0.2 CN(C)CC(=O)O 044353 [0,0,0,0,1,0|1,0,0]=2 172 B6R0.2 CN(C)CC(=O)O 216339 [0,0,0,0,1,0|1,0,0]=2 173 B6R0.2 C[C@@H](N)CC(=O)O 034436 [0,0,0,0,1,0|1,0,0]=2 174 B6R0.2 C[C@@H](N)CC(=O)O 078594 [0,0,0,0,1,0|1,0,0]=2 175 B6R0.2 O=C(O)CC(=O)O 020000 [0,0,0,0,1,0|2,0,1]=4 176 B8R0.28 CC(=O)CCC=C(C)C 242741 [0,0,0,0,0,1|1,0,1]=3 177 B8R0.28 CC(=O)CCCC(=O)O 208771 [0,0,0,0,0,1|1,0,1]=3 178 B8R0.28 CC(=O)CCCC(C)C 242651 [0,0,0,0,0,1|1,0,0]=2 179 B8R0.28 CC(=O)NCCC(=O)O 208784 [0,0,0,0,0,1|1,0,1]=3 180 B8R0.28 CC(=O)NCCC(C)C 341839 [0,0,0,0,0,1|1,0,0]=2 181 B8R0.28 CC(=O)OCC=C(C)C 241095 [0,0,0,0,0,1|1,0,2]=4 182 B8R0.28 CC(=O)OCCC(C)C 106519 [0,0,0,0,0,1|1,0,0]=2 183 B8R0.28 CC(=O)SCCC(=O)O 104707 [0,0,0,0,0,1|1,0,1]=3 184 B8R0.28 CC(C)CCCC(=O)O 002773 [0,0,0,0,0,1|0,0,0]=1 185 B8R0.28 CC(C)CCCC(C)N 097752 [0,0,0,0,0,1|2,0,1]=4 186 B8R0.28 CC(C)CCCC(C)N 101453 [0,0,0,0,0,1|2,0,1]=4 187 B8R0.28 CC(C)CCO[N+](=O)[O-] 341782 [0,0,0,0,0,1|1,0,1]=3 188 B8R0.28 CC(C)CNCC(C)C 098819 [0,0,0,0,0,1|2,0,1]=4 189 B8R0.28 CC(C)CSCC(=O)O 042364 [0,0,0,0,0,1|0,0,0]=1 190 B8R0.28 CC(C)C[AlH4]CC(C)C 101611 [0,0,0,0,0,1|2,0,1]=4 191 B8R0.28 CC(O)CNCC(C)O 240941 [0,0,0,0,0,1|2,0,1]=4 192 B8R0.28 CN(C)CCCC(=O)O 236794 [0,0,0,0,0,1|1,0,0]=2 193 B8R0.28 CN(C)C\C=C\C(=O)O 062980 [0,0,0,0,0,1|1,0,1]=3 194 B8R0.28 CN(C)C\C=C\C(=O)O 078562 [0,0,0,0,0,1|1,0,1]=3 195 B8R0.28 N=C(N)NCCC(=O)O 242928 [0,0,0,0,0,1|2,0,1]=4 196 B8R0.28 O=C(O)CCCC(=O)O 143400 [0,0,0,0,0,1|2,0,1]=4 197 B8R0.28 O=C(O)CNCC(=O)O 358251 [0,0,0,0,0,1|2,0,1]=4 198 B8R0.28 O=C(O)COCC(=O)O 099137 [0,0,0,0,0,1|2,0,1]=4 199 B8R0.28 O=C(O)CSCC(=O)O 099003 [0,0,0,0,0,1|2,0,1]=4 200 B5R0.1 C#CCC(C)C 104535 [2,0,0,0,0,0|0,0,2]=4 201 B5R0.1 C=C(C)CCO 358461 [2,0,0,0,0,0|0,0,2]=4 202 B5R0.1 C=CCC(C)C 106337 [2,0,0,0,0,0|0,0,1]=3 203 B5R0.1 CC#CC(=O)O 009075 [2,0,0,0,0,0|0,0,2]=4 204 B5R0.1 CC(=O)CCCl 069833 [2,0,0,0,0,0|2,0,0]=4 205 B5R0.1 CC(=O)CCO 358442 [2,0,0,0,0,0|1,0,1]=4 206 B5R0.1 CC(Br)CCBr BR1240 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.1 CC(C)=CC=O 386384 [2,0,0,0,0,0|0,0,2]=4 208 B5R0.1 CC(C)=CCO 358414 [2,0,0,0,0,0|0,0,2]=4 209 B5R0.1 CC(C)CC#N 386919 [2,0,0,0,0,0|1,0,1]=4 210 B5R0.1 CC(C)CC=O 094970 [2,0,0,0,0,0|0,0,0]=2 211 B5R0.1 CC(C)CCBr BR1353 [2,0,0,0,0,0|1,0,0]=3 212 B5R0.1 CC(C)CCI 046949 [2,0,0,0,0,0|1,0,0]=3 213 B5R0.1 CC(C)CCN 097749 [2,0,0,0,0,0|1,0,0]=3 214 B5R0.1 CC(C)CCO 097704 [2,0,0,0,0,0|0,0,0]=2 215 B5R0.1 CC(C)CCO 103352 [2,0,0,0,0,0|0,0,0]=2 216 B5R0.1 CC(C)CCS 358459 [2,0,0,0,0,0|0,1,0]=3 217 B5R0.1 CC(C)CNN 023508 [2,0,0,0,0,0|2,0,0]=4 218 B5R0.1 CC(C)NC=O 103706 [2,0,0,0,0,0|1,0,0]=3 219 B5R0.1 CC(O)CCO 099380 [2,0,0,0,0,0|1,0,0]=3 220 B5R0.1 CCCB(O)O 092177 [2,0,0,0,0,0|1,0,1]=4 221 B5R0.1 CCCC(=O)Cl 098879 [2,0,0,0,0,0|1,0,0]=3 222 B5R0.1 CCCC(=O)O 102473 [2,0,0,0,0,0|0,0,0]=2 223 B5R0.1 CCCC(C)Br 024476 [2,0,0,0,0,0|1,0,1]=4 224 B5R0.1 CCCC(C)Br BR1101 [2,0,0,0,0,0|1,0,1]=4 225 B5R0.1 CCCC(C)C 098758 [2,0,0,0,0,0|0,0,1]=3 226 B5R0.1 CCCC(C)N 097754 [2,0,0,0,0,0|1,0,1]=4 227 B5R0.1 CCCC(C)O 099024 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 CCCC(C)S 070734 [2,0,0,0,0,0|1,0,1]=4 229 B5R0.1 CCCC(N)=O 356018 [2,0,0,0,0,0|1,0,0]=3 230 B5R0.1 CCC[C@H](C)O 036089 [2,0,0,0,0,0|1,0,1]=4 231 B5R0.1 CCC[N+](=O)[O-] 520877 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.1 CCNC(C)C 057128 [2,0,0,0,0,0|1,0,1]=4 233 B5R0.1 CCOC(=O)Cl 099901 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.1 CCOC(C)=O 035909 [2,0,0,0,0,0|2,0,0]=4 235 B5R0.1 CCOC(C)=O 099553 [2,0,0,0,0,0|2,0,0]=4 236 B5R0.1 CCOC(C)=O 099895 [2,0,0,0,0,0|2,0,0]=4 237 B5R0.1 CCOC(N)=O 099367 [2,0,0,0,0,0|2,0,0]=4 238 B5R0.1 CN(C)CCBr 077959 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.1 CN(C)CCCl 077638 [2,0,0,0,0,0|2,0,0]=4 240 B5R0.1 CN(C)CCN 043851 [2,0,0,0,0,0|2,0,0]=4 241 B5R0.1 CN(C)CCO 044665 [2,0,0,0,0,0|1,0,0]=3 242 B5R0.1 CN(C)CCS 450419 [2,0,0,0,0,0|1,1,0]=4 243 B5R0.1 CNCC(=O)O 095119 [2,0,0,0,0,0|1,0,0]=3 244 B5R0.1 CNCC(C)C 047078 [2,0,0,0,0,0|1,0,1]=4 245 B5R0.1 COCC(=O)Cl 053542 [2,0,0,0,0,0|2,0,0]=4 246 B5R0.1 COCC(=O)O 237785 [2,0,0,0,0,0|1,0,0]=3 247 B5R0.1 COCC(C)=O 002450 [2,0,0,0,0,0|2,0,0]=4 248 B5R0.1 CSCC(=O)O 010416 [2,0,0,0,0,0|1,0,0]=3 249 B5R0.1 CSCC(N)=O 092321 [2,0,0,0,0,0|2,0,0]=4 250 B5R0.1 C[C@@H](N)CCO 092790 [2,0,0,0,0,0|1,0,0]=3 251 B5R0.1 C[C@@H](O)CCO 041923 [2,0,0,0,0,0|1,0,0]=3 252 B5R0.1 C[C@H](N)CCO 092789 [2,0,0,0,0,0|1,0,0]=3 253 B5R0.1 C[C@H](O)CCO 041922 [2,0,0,0,0,0|1,0,0]=3 254 B5R0.1 C\C=C\C(=O)O 092792 [2,0,0,0,0,0|0,0,2]=4 255 B5R0.1 N#CCC(=O)O 098058 [2,0,0,0,0,0|1,0,1]=4 256 B5R0.1 NC(=O)CCBr 456436 [2,0,0,0,0,0|2,0,0]=4 257 B5R0.1 NC(=O)CCCl 180018 [2,0,0,0,0,0|2,0,0]=4 258 B5R0.1 NCCC(=O)O 044720 [2,0,0,0,0,0|1,0,0]=3 259 B5R0.1 NCCC(N)=O 221578 [2,0,0,0,0,0|2,0,0]=4 260 B5R0.1 NOCC(=O)O 222804 [2,0,0,0,0,0|2,0,0]=4 261 B5R0.1 O=C(Cl)CCBr 104627 [2,0,0,0,0,0|2,0,0]=4 262 B5R0.1 O=C(Cl)CCCl 095162 [2,0,0,0,0,0|2,0,0]=4 263 B5R0.1 O=C(O)CCBr 003025 [2,0,0,0,0,0|1,0,0]=3 264 B5R0.1 O=C(O)CCCl 242740 [2,0,0,0,0,0|1,0,0]=3 265 B5R0.1 O=C(O)CCI 003069 [2,0,0,0,0,0|1,0,0]=3 266 B5R0.1 O=C(O)CCO 147100 [2,0,0,0,0,0|1,0,0]=3 267 B5R0.1 O=C(O)CCS 094485 [2,0,0,0,0,0|1,0,0]=3 268 B5R0.2 C#CCCCC 098932 [2,0,0,0,0,0|1,0,1]=4 269 B5R0.2 C=CCCCBr 013455 [2,0,0,0,0,0|2,0,0]=4 270 B5R0.2 C=CCCCC 098845 [2,0,0,0,0,0|1,0,0]=3 271 B5R0.2 C=CCCCI 103315 [2,0,0,0,0,0|2,0,0]=4 272 B5R0.2 C=CCCCO 164000 [2,0,0,0,0,0|2,0,0]=4 273 B5R0.2 C=CCCNC 104185 [2,0,0,0,0,0|2,0,0]=4 274 B5R0.2 CCCCC#N 386692 [2,0,0,0,0,0|1,0,1]=4 275 B5R0.2 CCCCC=O 094967 [2,0,0,0,0,0|0,0,0]=2 276 B5R0.2 CCCCC=O 106333 [2,0,0,0,0,0|0,0,0]=2 277 B5R0.2 CCCCCBr 098930 [2,0,0,0,0,0|1,0,1]=4 278 B5R0.2 CCCCCC 094916 [2,0,0,0,0,0|1,0,1]=4 279 B5R0.2 CCCCCC 099897 [2,0,0,0,0,0|1,0,1]=4 280 B5R0.2 CCCCCC 102229 [2,0,0,0,0,0|1,0,1]=4 281 B5R0.2 CCCCCC 102412 [2,0,0,0,0,0|1,0,1]=4 282 B5R0.2 CCCCCI 349297 [2,0,0,0,0,0|1,0,1]=4 283 B5R0.2 CCCCCN 099587 [2,0,0,0,0,0|1,0,1]=4 284 B5R0.2 CCCCCO 101568 [2,0,0,0,0,0|0,0,1]=3 285 B5R0.2 CCCCNC 098817 [2,0,0,0,0,0|2,0,0]=4 286 B5R0.2 CCCCNN 324841 [2,0,0,0,0,0|2,0,0]=4 287 B5R0.2 CCCC[Zn]Br 213843 [2,0,0,0,0,0|2,0,0]=4 288 B5R0.2 CCC\C=N\O 099610 [2,0,0,0,0,0|1,0,1]=4 289 B5R0.2 CCNCCO 094818 [2,0,0,0,0,0|1,0,1]=4 290 B5R0.2 CCOCCO 037421 [2,0,0,0,0,0|1,0,1]=4 291 B5R0.2 CCSCCO 002951 [2,0,0,0,0,0|1,0,1]=4 292 B5R0.2 CC\C=C\C=O 466581 [2,0,0,0,0,0|0,0,2]=4 293 B5R0.2 CNCCCO 239815 [2,0,0,0,0,0|1,0,1]=4 294 B5R0.2 COCCCO 078666 [2,0,0,0,0,0|1,0,1]=4 295 B5R0.2 CSCCC=O 103329 [2,0,0,0,0,0|1,0,0]=3 296 B5R0.2 CSCCCO 069294 [2,0,0,0,0,0|1,0,1]=4 297 B5R0.2 NCCCCO 036678 [2,0,0,0,0,0|1,0,1]=4 298 B5R0.2 OCCCCBr 036997 [2,0,0,0,0,0|1,0,1]=4 299 B5R0.2 OCCCCCl 097634 [2,0,0,0,0,0|1,0,1]=4 300 B5R0.2 [C-]#[N+]CCCC 021027 [2,0,0,0,0,0|2,0,0]=4 301 B7R0.2 CC(C)C[C@H](N)CO M03441 [1,1,0,0,0,0|0,0,1]=3 302 B7R0.2 CCC(C)CC(=O)O 002768 [1,1,0,0,0,0|0,0,0]=2 303 B7R0.2 CCC(C)NC(C)=O 103813 [1,1,0,0,0,0|2,0,0]=4 304 B7R0.2 CN(C)CC(O)CO 077998 [1,1,0,0,0,0|1,0,1]=4 305 B7R0.2 COC(=O)CC(=O)O 227679 [1,1,0,0,0,0|1,0,1]=4 306 B7R0.2 NCC(O)CC(=O)O 093269 [1,1,0,0,0,0|1,0,0]=3 307 B7R0.3 C=CCCC(=O)OC 540759 [1,1,0,0,0,0|0,0,2]=4 308 B7R0.3 CC(CN)CCCN 098814 [1,1,0,0,0,0|1,0,1]=4 309 B7R0.3 CCCCC(=O)OC 103432 [1,1,0,0,0,0|0,0,0]=2 310 B7R0.3 CCCC\C(C)=N\O 104327 [1,1,0,0,0,0|1,0,0]=3 311 B7R0.3 CCSCC(=O)OC 094646 [1,1,0,0,0,0|1,0,0]=3 312 B7R0.3 CC\C=C\C(=O)OC 011184 [1,1,0,0,0,0|0,0,2]=4 313 B7R0.3 COC(=O)CCC#N 156000 [1,1,0,0,0,0|1,0,1]=4 314 B7R0.3 COC(=O)CCCBr 214657 [1,1,0,0,0,0|1,0,0]=3 315 B7R0.3 COC(=O)CCCCl 386752 [1,1,0,0,0,0|1,0,0]=3 316 B7R0.3 COC(=O)CCCI 336691 [1,1,0,0,0,0|1,0,0]=3 317 B7R0.3 COC(=O)CCCN 009954 [1,1,0,0,0,0|1,0,0]=3 318 B7R0.3 COCCC(=O)NN 019318 [1,1,0,0,0,0|2,0,0]=4 319 B7R0.3 COCCC(=O)OC 349308 [1,1,0,0,0,0|1,0,0]=3 320 B7R0.3 C\C=C\CC(=O)OC 099391 [1,1,0,0,0,0|0,0,2]=4 321 B7R0.3 NNC(=O)CCCO 368041 [1,1,0,0,0,0|2,0,0]=4 322 B7R0.4 C#CCCCC(=O)O 145705 [1,1,0,0,0,0|0,0,1]=3 323 B7R0.4 C=CCCCC(=O)O 200742 [1,1,0,0,0,0|0,0,1]=3 324 B7R0.4 C=CCNCC(=O)O 040171 [1,1,0,0,0,0|0,0,2]=4 325 B7R0.4 CC(=O)CCCC#N 095045 [1,1,0,0,0,0|1,0,1]=4 326 B7R0.4 CC(=O)CCCCCl 240931 [1,1,0,0,0,0|1,0,0]=3 327 B7R0.4 CC(C)CCNC=O 104304 [1,1,0,0,0,0|0,0,0]=2 328 B7R0.4 CC(C)CCON=O 046832 [1,1,0,0,0,0|1,0,0]=3 329 B7R0.4 CC(C)CNCCN 104760 [1,1,0,0,0,0|1,0,1]=4 330 B7R0.4 CC(C)OCCCN 520884 [1,1,0,0,0,0|1,0,1]=4 331 B7R0.4 CCCC#CC(=O)O 145700 [1,1,0,0,0,0|0,0,1]=3 332 B7R0.4 CCCCCB(O)O 208660 [1,1,0,0,0,0|1,0,1]=4 333 B7R0.4 CCCCCC(=O)Cl 099325 [1,1,0,0,0,0|1,0,0]=3 334 B7R0.4 CCCCCC(=O)O 066626 [1,1,0,0,0,0|0,0,0]=2 335 B7R0.4 CCCCCC(C)=O 104307 [1,1,0,0,0,0|1,0,0]=3 336 B7R0.4 CCCCCC(C)O 235688 [1,1,0,0,0,0|1,0,1]=4 337 B7R0.4 CCCCC[N+](=O)[O-] 106183 [1,1,0,0,0,0|1,0,1]=4 338 B7R0.4 CCCCNC(C)=O 103568 [1,1,0,0,0,0|1,0,0]=3 339 B7R0.4 CCCCNC(N)=S 018343 [1,1,0,0,0,0|1,1,0]=4 340 B7R0.4 CCCCOC(C)=O 098991 [1,1,0,0,0,0|1,0,0]=3 341 B7R0.4 CCCCOC(C)=O 102158 [1,1,0,0,0,0|1,0,0]=3 342 B7R0.4 CCCSCC(=O)O 311047 [1,1,0,0,0,0|0,0,0]=2 343 B7R0.4 CCC\C=C\C(=O)O 002797 [1,1,0,0,0,0|0,0,1]=3 344 B7R0.4 CNCCNC(C)C 024580 [1,1,0,0,0,0|2,0,0]=4 345 B7R0.4 COCCNC(C)C 013931 [1,1,0,0,0,0|1,0,1]=4 346 B7R0.4 COCCOC(=O)Cl 153600 [1,1,0,0,0,0|2,0,0]=4 347 B7R0.4 NCCCCC(=O)O 226047 [1,1,0,0,0,0|0,0,0]=2 348 B7R0.4 NCCOCC(=O)O 046334 [1,1,0,0,0,0|1,0,0]=3 349 B7R0.4 O=C(Cl)CCCCBr 018324 [1,1,0,0,0,0|1,0,0]=3 350 B7R0.4 O=C(Cl)CCCCCl 013899 [1,1,0,0,0,0|1,0,0]=3 351 B7R0.4 O=C(O)CCCCBr 075266 [1,1,0,0,0,0|0,0,0]=2 352 B7R0.5 C=CCC(C)C(=O)O 239804 [1,1,0,0,0,0|0,0,2]=4 353 B7R0.5 C=CC[C@@H](N)C(=O)O 218874 [1,1,0,0,0,0|0,0,2]=4 354 B7R0.5 C=CC[C@H](N)C(=O)O 062238 [1,1,0,0,0,0|0,0,2]=4 355 B7R0.5 CCCC(=O)C(C)=O 099591 [1,1,0,0,0,0|1,0,1]=4 356 B7R0.5 CCCC(Br)C(=O)O 114500 [1,1,0,0,0,0|0,0,0]=2 357 B7R0.5 CCCC(C)C(=O)Cl 014675 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.5 CCCC(C)C(=O)O 239960 [1,1,0,0,0,0|0,0,0]=2 359 B7R0.5 CCCC(C)C(N)=O 103248 [1,1,0,0,0,0|1,0,0]=3 360 B7R0.5 CCCC(N)C(=O)O 044733 [1,1,0,0,0,0|0,0,0]=2 361 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [1,1,0,0,0,0|0,0,0]=2 362 B7R0.5 CCC[C@H](N)C(=O)O 036432 [1,1,0,0,0,0|0,0,0]=2 363 B7R0.5 CC\C=C(/C)C(=O)O 002778 [1,1,0,0,0,0|0,0,2]=4 364 B7R0.5 CC\C=C(/C)C(=O)O 102663 [1,1,0,0,0,0|0,0,2]=4 365 B7R0.5 COC[C@@H](N)C(=O)O 079034 [1,1,0,0,0,0|1,0,0]=3 366 B7R0.5 COC[C@H](N)C(=O)O 093724 [1,1,0,0,0,0|1,0,0]=3 367 B7R0.5 CSC[C@H](N)C(=O)O 045340 [1,1,0,0,0,0|1,0,0]=3 368 B7R0.5 NCC[C@H](N)C(=O)O 493318 [1,1,0,0,0,0|1,0,0]=3 369 B7R0.5 NCC[C@H](O)C(=O)O 011347 [1,1,0,0,0,0|1,0,0]=3 370 B7R0.5 N[C@@H](CCO)C(=O)O 040037 [1,1,0,0,0,0|1,0,0]=3 371 B7R0.8 C=CCNC(C)(C)C 102065 [1,1,0,0,0,0|2,0,0]=4 372 B7R0.8 CC(C)(C)NCCO 116000 [1,1,0,0,0,0|1,0,1]=4 373 B7R0.8 CC(C)(C)OCCO 139800 [1,1,0,0,0,0|1,0,1]=4 374 B7R0.8 CCCCS(=O)(=O)Cl 021387 [1,1,0,0,0,0|1,0,1]=4 375 B7R0.8 CCCCS(N)(=O)=O 034678 [1,1,0,0,0,0|1,0,1]=4 376 B7R0.8 CNCCC(C)(C)C 104302 [1,1,0,0,0,0|2,0,0]=4 377 B7R0.8 NCCCP(=O)(O)O 077716 [1,1,0,0,0,0|2,0,0]=4 378 B7R0.8 NCCCS(=O)(=O)O 358464 [1,1,0,0,0,0|2,0,0]=4 379 B7R0.9 C=C(C)CC(C)(C)C 099019 [0,1,0,0,1,0|2,0,0]=4 380 B7R0.9 CC(=O)NC(C)(C)C 342025 [0,1,0,0,1,0|2,0,0]=4 381 B7R0.9 CC(=O)OC(C)(C)C 094033 [0,1,0,0,1,0|2,0,0]=4 382 B7R0.9 CC(C)(C)CC(=O)Cl 049750 [0,1,0,0,1,0|1,0,0]=3 383 B7R0.9 CC(C)(C)CC(=O)O 078718 [0,1,0,0,1,0|0,0,0]=2 384 B7R0.9 CC(C)(C)CC(N)=O 102508 [0,1,0,0,1,0|1,0,0]=3 385 B7R0.9 CC(C)(C)NC(N)=O 342232 [0,1,0,0,1,0|2,0,0]=4 386 B7R0.9 CC(C)(C)OC(N)=O 043378 [0,1,0,0,1,0|2,0,0]=4 387 B7R0.9 CC(C)(N)CC(=O)O 023437 [0,1,0,0,1,0|0,0,0]=2 388 B7R0.9 CC(C)CS(=O)(=O)Cl 069682 [0,1,0,0,1,0|1,0,1]=4 389 B7R0.9 CC(C)CS(N)(=O)=O 098399 [0,1,0,0,1,0|1,0,1]=4 390 B7R0.9 CS(=O)(=O)CC(=O)O 003739 [0,1,0,0,1,0|2,0,0]=4 391 B7R0.9 O=C(O)CC(F)(F)F 001558 [0,1,0,0,1,0|2,0,0]=4 392 B7R0.16 CC(C)C(Br)C(=O)O 003401 [0,1,0,0,1,0|0,0,0]=2 393 B7R0.16 CC(C)C(N)C(=O)O 097622 [0,1,0,0,1,0|0,0,0]=2 394 B7R0.16 CC(C)C(O)C(=O)O 336693 [0,1,0,0,1,0|0,0,0]=2 395 B7R0.16 CC(C)[C@@H](N)C(=O)O 011910 [0,1,0,0,1,0|0,0,0]=2 396 B7R0.16 CC(C)[C@H](Br)C(=O)O 094133 [0,1,0,0,1,0|0,0,0]=2 397 B7R0.16 CC(C)[C@H](N)C(=O)O M02950 [0,1,0,0,1,0|0,0,0]=2 398 B7R0.16 CC(C)[C@H](N)C(N)=O M03135 [0,1,0,0,1,0|1,0,0]=3 399 B7R0.16 CN(C)C(=O)C(=O)O 023520 [0,1,0,0,1,0|1,0,1]=4 400 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 093733 [0,1,0,0,1,0|1,0,0]=3 401 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 104129 [0,1,0,0,1,0|1,0,0]=3 402 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O M02962 [0,1,0,0,1,0|1,0,0]=3 403 B9R0.1 COC(=O)\C=C\CC(C)C 011191 [0,1,0,0,0,1|0,0,1]=3 404 B9R0.1 COC(C)CCOC(C)=O 208973 [0,1,0,0,0,1|1,0,0]=3 405 B9R0.7 CC(S)C(=O)NCC(=O)O 099155 [0,1,0,0,0,1|1,0,1]=4 406 B9R0.7 CS(=O)CCC(N)C(=O)O 003117 [0,1,0,0,0,1|2,0,0]=4 407 B9R0.53 CC(=O)CC(=O)CC(C)C 156900 [0,1,0,0,0,1|1,0,0]=3 408 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 040136 [0,1,0,0,0,1|0,0,0]=2 409 B9R0.53 CN(C)CC(O)OS(=O)O 378863 [0,1,0,0,0,1|2,0,0]=4 410 B9R0.56 CC(=O)OCC[Si](C)(C)Cl S00014 [0,1,0,0,0,1|1,1,0]=4 411 B9R0.56 C[N+](C)(C)CCCC(=O)O 241255 [0,1,0,0,0,1|1,0,0]=3 412 B9R0.56 O=C(O)CCCC(F)(F)F 034729 [0,1,0,0,0,1|2,0,0]=4 413 B9R0.23 COC(=O)C(N)CC(C)C 003822 [0,2,0,0,0,0|0,0,0]=2 414 B9R0.24 COC(=O)CCC(=O)OC 094576 [0,2,0,0,0,0|1,0,1]=4 415 B9R0.42 COC(=O)CC(=O)C(C)C 014783 [0,2,0,0,0,0|0,0,1]=3 416 B9R0.42 COC(=O)CC(N)C(=O)O 364234 [0,2,0,0,0,0|1,0,1]=4 417 B9R0.43 CCC(CC)COC(C)=O 001756 [0,2,0,0,0,0|2,0,0]=4 418 B9R0.43 CCN(CC)CCC(=O)O 240200 [0,2,0,0,0,0|1,0,0]=3 419 B9R0.43 CCN(CC)CCC(C)=O 043210 [0,2,0,0,0,0|2,0,0]=4 420 B9R0.48 C=C(C)CCC(=O)OCC 521452 [0,2,0,0,0,0|0,0,2]=4 421 B9R0.48 CCOC(=O)CCC(C)=O 094793 [0,2,0,0,0,0|1,0,1]=4 422 B9R0.48 CCOC(=O)CNC(C)C 033421 [0,2,0,0,0,0|1,0,0]=3 423 B9R0.10 NC(CC(=O)O)C(F)(F)F 001477 [0,2,0,0,0,0|2,0,0]=4 424 B9R0.57 NC(CC(F)(F)F)C(=O)O 001476 [0,2,0,0,0,0|2,0,0]=4 425 B9R0.77 CC(C)(O)CCC(C)(C)O 225165 [0,2,0,0,0,0|1,0,1]=4 426 B7R1.2 CC1=CC(=O)CC1 078668 [1,0,0,1,0,0|0,0,2]=4 427 B7R1.2 CC1=CCC(=O)O1 098871 [1,0,0,1,0,0|0,0,2]=4 428 B7R1.2 CC1=CCC(=O)O1 107050 [1,0,0,1,0,0|0,0,2]=4 429 B7R1.2 CC1CCC(=O)N1 232918 [1,0,0,1,0,0|1,0,0]=3 430 B7R1.2 CC1CCC(=O)O1 243089 [1,0,0,1,0,0|0,0,0]=2 431 B7R1.2 CC1CCC(O)C1 013642 [1,0,0,1,0,0|0,0,1]=3 432 B7R1.2 CC1COC(=O)O1 044922 [1,0,0,1,0,0|1,0,0]=3 433 B7R1.2 CN1CCC(O)C1 040009 [1,0,0,1,0,0|1,0,1]=4 434 B7R1.2 CN1CC[C@H](O)C1 092713 [1,0,0,1,0,0|1,0,1]=4 435 B7R1.2 C[C@@H]1COC(=O)O1 237778 [1,0,0,1,0,0|1,0,0]=3 436 B7R1.2 O=C1CCC(=O)C1 024257 [1,0,0,1,0,0|1,0,1]=4 437 B7R1.2 O=C1CCC(=O)O1 339548 [1,0,0,1,0,0|1,0,1]=4 438 B7R1.2 O=C1C[C@@H](O)CN1 047704 [1,0,0,1,0,0|2,0,0]=4 439 B7R1.2 O=C1C[C@H](O)CN1 093766 [1,0,0,1,0,0|2,0,0]=4 440 B7R1.2 O=C1OCC(F)O1 098380 [1,0,0,1,0,0|2,0,0]=4 441 B7R1.2 OC1CCC(O)C1 501728 [1,0,0,1,0,0|1,0,1]=4 442 B7R1.3 C=C1CCCCC1 238843 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.3 CC1=CCCCC1 098887 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.3 CC1CCCCC1 013924 [1,0,0,1,0,0|1,0,1]=4 445 B7R1.3 CC1CCCNC1 095841 [1,0,0,1,0,0|1,0,1]=4 446 B7R1.3 CC1CCNCC1 005025 [1,0,0,1,0,0|2,0,0]=4 447 B7R1.3 CC1CCNCC1 106043 [1,0,0,1,0,0|2,0,0]=4 448 B7R1.3 CC1COCCN1 093767 [1,0,0,1,0,0|1,0,1]=4 449 B7R1.3 N=C1CCCCN1 437867 [1,0,0,1,0,0|2,0,0]=4 450 B7R1.3 NC1CCCOC1 041901 [1,0,0,1,0,0|1,0,1]=4 451 B7R1.3 O=C1C=CCCC1 040004 [1,0,0,1,0,0|1,0,1]=4 452 B7R1.3 O=C1CCCCC1 046757 [1,0,0,1,0,0|1,0,0]=3 453 B7R1.3 O=C1CCCCC1 101607 [1,0,0,1,0,0|1,0,0]=3 454 B7R1.3 O=C1CCCCN1 043484 [1,0,0,1,0,0|1,0,0]=3 455 B7R1.3 O=C1CCCCO1 448260 [1,0,0,1,0,0|0,0,0]=2 456 B7R1.3 O=C1CCCNC1 078172 [1,0,0,1,0,0|2,0,0]=4 457 B7R1.3 O=C1CCCOC1 070460 [1,0,0,1,0,0|2,0,0]=4 458 B7R1.3 O=C1CCNCC1 008861 [1,0,0,1,0,0|2,0,0]=4 459 B7R1.3 O=C1CCOCC1 036435 [1,0,0,1,0,0|2,0,0]=4 460 B7R1.3 O=C1CCSCC1 069034 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.3 O=C1CNCCN1 031681 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.3 O=C1COCCN1 038232 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.3 O=C1COCCO1 242965 [1,0,0,1,0,0|1,0,0]=3 464 B7R1.3 O=C1NCCCN1 208604 [1,0,0,1,0,0|2,0,0]=4 465 B7R1.3 OC1CCCCC1 094602 [1,0,0,1,0,0|1,0,1]=4 466 B7R1.3 OC1CCCCO1 068766 [1,0,0,1,0,0|0,0,2]=4 467 B7R1.3 OC1CCCOC1 047681 [1,0,0,1,0,0|1,0,1]=4 468 B7R1.7 CCCCC1CO1 099159 [1,0,0,1,0,0|1,0,1]=4 469 B7R1.7 O=C=NCC1CC1 214423 [1,0,0,1,0,0|1,0,1]=4 470 B7R1.14 CC1(C)COC=N1 094824 [1,0,0,1,0,0|2,0,0]=4 471 B7R1.14 CC1(C)OCCO1 103483 [1,0,0,1,0,0|1,0,1]=4 472 B7R1.14 CC1(O)CCCC1 078752 [1,0,0,1,0,0|1,0,1]=4 473 B7R1.14 O=S1(=O)CCCC1 044698 [1,0,0,1,0,0|1,0,1]=4 474 B7R1.14 O=S1(=O)CCCC1 102836 [1,0,0,1,0,0|1,0,1]=4 475 B7R1.18 CC(=O)C1CCC1 513334 [1,0,0,1,0,0|1,0,0]=3 476 B7R1.18 NC(=O)C1CCC1 243268 [1,0,0,1,0,0|1,0,0]=3 477 B7R1.18 O=C(Cl)C1CCC1 009110 [1,0,0,1,0,0|1,0,0]=3 478 B7R1.18 O=C(O)C1CCC1 003366 [1,0,0,1,0,0|0,0,0]=2 479 B7R1.18 O=C(O)C1CCN1 047646 [1,0,0,1,0,0|1,0,0]=3 480 B7R1.18 O=C(O)C1CNC1 035210 [1,0,0,1,0,0|1,0,0]=3 481 B7R1.18 O=C(O)C1CNC1 040102 [1,0,0,1,0,0|1,0,0]=3 482 B7R1.18 OB(O)C1CCC1 230473 [1,0,0,1,0,0|1,0,1]=4 483 B7R1.20 CC(=O)NC1CC1 103802 [1,0,0,1,0,0|2,0,0]=4 484 B7R1.20 O=C(O)CC1CC1 003710 [1,0,0,1,0,0|0,0,0]=2 485 B9R1.35 CC(C)[C@@H]1COC(=O)N1 092262 [0,0,0,1,0,1|1,0,0]=3 486 B9R1.35 CC(C)[C@H]1COC(=O)N1 208760 [0,0,0,1,0,1|1,0,0]=3 487 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 M03214 [0,0,0,1,0,1|1,0,0]=3 488 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 040068 [0,0,0,1,0,1|1,0,0]=3 489 B9R1.35 O=C1CCC(C(=O)O)C1 022952 [0,0,0,1,0,1|1,0,1]=4 490 B9R1.49 CN1CCCC(=O)CC1 069080 [0,0,0,1,0,1|2,0,0]=4 491 B9R1.66 CC1(C)CC(=O)CCO1 043695 [0,0,0,1,0,1|1,0,0]=3 492 B9R1.85 O=C(O)CSCC1CC1 311042 [0,0,0,1,0,1|0,0,0]=2 493 B9R1.1 CCC1CCC(=O)CC1 078867 [0,1,0,1,0,0|1,0,0]=3 494 B9R1.1 CCC1CCC(O)CC1 239570 [0,1,0,1,0,0|1,0,1]=4 495 B9R1.1 CCN1CCC(=O)CC1 044296 [0,1,0,1,0,0|2,0,0]=4 496 B9R1.1 CC[C@H]1CC[C@@H](O)CC1 103343 [0,1,0,1,0,0|1,0,1]=4 497 B9R1.1 CN[C@H]1CC[C@@H](O)CC1 208764 [0,1,0,1,0,0|1,0,1]=4 498 B9R1.1 COC1CCC(=O)CC1 043424 [0,1,0,1,0,0|1,0,0]=3 499 B9R1.10 CC1(C)C=CC(=O)CC1 013544 [0,1,0,1,0,0|1,0,0]=3 500 B9R1.10 CC1(C)CCC(=O)CC1 077611 [0,1,0,1,0,0|1,0,0]=3 501 B9R1.10 CC1(C)COC(=O)OC1 341785 [0,1,0,1,0,0|1,0,0]=3 502 B9R1.10 O=C1CCC(F)(F)CC1 044463 [0,1,0,1,0,0|2,0,0]=4 503 B9R1.69 CC1CCC(=O)CC1C 474237 [0,1,0,1,0,0|1,0,0]=3 504 B9R1.69 CC1CN(C)CCC1=O 011704 [0,1,0,1,0,0|2,0,0]=4 505 B9R1.133 CC1(C)OC[C@H](C=O)O1 038227 [0,1,0,1,0,0|1,0,1]=4 506 B9R1.138 CC1(C)COC(=O)[C@@H]1O 337172 [0,1,0,1,0,0|1,0,0]=3 507 B9R1.138 CN1C(=O)OCC1(C)C 095043 [0,1,0,1,0,0|2,0,0]=4 508 B9R1.164 O=C(O)C1CC(F)(F)C1 093518 [0,1,0,1,0,0|1,0,0]=3 509 B5R0.5 C=C(C)C(=O)O 098014 [0,0,0,0,2,0|0,0,2]=4 510 B5R0.5 CC(=O)C(=O)O 168700 [0,0,0,0,2,0|1,0,1]=4 511 B5R0.5 CC(=O)C(C)C 098965 [0,0,0,0,2,0|1,0,0]=3 512 B5R0.5 CC(=O)C(C)Cl 520345 [0,0,0,0,2,0|2,0,0]=4 513 B5R0.5 CC(=O)C(C)O 449308 [0,0,0,0,2,0|2,0,0]=4 514 B5R0.5 CC(=O)N(C)C 044923 [0,0,0,0,2,0|2,0,0]=4 515 B5R0.5 CC(=O)N(C)C 103880 [0,0,0,0,2,0|2,0,0]=4 516 B5R0.5 CC(=O)N(C)C 105121 [0,0,0,0,2,0|2,0,0]=4 517 B5R0.5 CC(Br)C(=O)Br BR1124 [0,0,0,0,2,0|2,0,0]=4 518 B5R0.5 CC(Br)C(=O)O BR1120 [0,0,0,0,2,0|1,0,0]=3 519 B5R0.5 CC(Br)C(N)=O 222852 [0,0,0,0,2,0|2,0,0]=4 520 B5R0.5 CC(C)B(O)O 065614 [0,0,0,0,2,0|1,0,1]=4 521 B5R0.5 CC(C)C(=N)N 017191 [0,0,0,0,2,0|2,0,0]=4 522 B5R0.5 CC(C)C(=O)Cl 005019 [0,0,0,0,2,0|1,0,0]=3 523 B5R0.5 CC(C)C(=O)O 099395 [0,0,0,0,2,0|0,0,0]=2 524 B5R0.5 CC(C)C(N)=O 091536 [0,0,0,0,2,0|1,0,0]=3 525 B5R0.5 CC(C)S(=O)[O-] 035599 [0,0,0,0,2,0|1,0,1]=4 526 B5R0.5 CC(C)[N+](=O)[O-] 098355 [0,0,0,0,2,0|1,0,1]=4 527 B5R0.5 CC(Cl)C(=O)Cl 099576 [0,0,0,0,2,0|2,0,0]=4 528 B5R0.5 CC(Cl)C(=O)O 240303 [0,0,0,0,2,0|1,0,0]=3 529 B5R0.5 CC(Cl)C(N)=O 369655 [0,0,0,0,2,0|2,0,0]=4 530 B5R0.5 CC(F)C(=O)O 024847 [0,0,0,0,2,0|1,0,0]=3 531 B5R0.5 CC(N)C(=O)O 094978 [0,0,0,0,2,0|1,0,0]=3 532 B5R0.5 CC(O)C(=O)O 995229 [0,0,0,0,2,0|1,0,0]=3 533 B5R0.5 CC(O)C(=O)[O-] 492494 [0,0,0,0,2,0|1,0,1]=4 534 B5R0.5 CC(O)C(N)=O 341750 [0,0,0,0,2,0|2,0,0]=4 535 B5R0.5 CC(S)C(=O)O 520330 [0,0,0,0,2,0|1,0,0]=3 536 B5R0.5 CN(C)C(=O)Cl 051099 [0,0,0,0,2,0|2,0,0]=4 537 B5R0.5 CN(C)C(N)=O 342088 [0,0,0,0,2,0|2,0,0]=4 538 B5R0.5 C[C@@H](Cl)C(=O)O 019482 [0,0,0,0,2,0|1,0,0]=3 539 B5R0.5 C[C@@H](N)C(=O)O M02932 [0,0,0,0,2,0|1,0,0]=3 540 B5R0.5 C[C@@H](N)C(N)=O 076723 [0,0,0,0,2,0|2,0,0]=4 541 B5R0.5 C[C@@H](O)C(=O)O 208594 [0,0,0,0,2,0|1,0,0]=3 542 B5R0.5 C[C@@H](O)C(=O)[O-] 103154 [0,0,0,0,2,0|1,0,1]=4 543 B5R0.5 C[C@@H](O)C(N)=O 094768 [0,0,0,0,2,0|2,0,0]=4 544 B5R0.5 C[C@H](Br)C(=O)O 094052 [0,0,0,0,2,0|1,0,0]=3 545 B5R0.5 C[C@H](Cl)C(=O)O 216004 [0,0,0,0,2,0|1,0,0]=3 546 B5R0.5 C[C@H](N)C(=O)O 080323 [0,0,0,0,2,0|1,0,0]=3 547 B5R0.5 C[C@H](N)C(N)=O 092189 [0,0,0,0,2,0|2,0,0]=4 548 B5R0.5 C[C@H](O)C(=O)O 103316 [0,0,0,0,2,0|1,0,0]=3 549 B5R0.5 C[C@H](O)C(=O)[O-] 448793 [0,0,0,0,2,0|1,0,1]=4 550 B5R0.5 O=C(O)C(Br)Br 103029 [0,0,0,0,2,0|2,0,0]=4 551 B5R0.5 O=C(O)C(Cl)Cl 095059 [0,0,0,0,2,0|2,0,0]=4 552 B5R0.5 O=C(O)C(F)F 001231 [0,0,0,0,2,0|2,0,0]=4 553 B5R0.5 O=C(O)C(F)F 019092 [0,0,0,0,2,0|2,0,0]=4 554 B5R0.5 O=C(O)C(O)O 143700 [0,0,0,0,2,0|2,0,0]=4 555 B9R0.55 CC(=O)NCCCC(=O)O 066622 [0,0,0,0,0,2|1,0,1]=4