0 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.5 CC(=O)[C@H](C)N 91522 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.5 CC(C)C(=O)O A11457 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.5 CC(C)C(I)I AC2721 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.5 CC(C)S(=O)[O-] AT25017 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.5 CC(C)[C@H](C)Br AT23713 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.5 CC(C)[C@H](C)N A12293 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.5 CC(C)[S@](=O)[O-] C11403 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.5 CC(N)C(C)N AT12970 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.5 C[C@H](F)C(=O)O 36890 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 C[C@H](O)C(=N)N F21307 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [0,0,0,0,0,0|1,0,1]=2 15 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,0,0,0,0,0|2,0,0]=2 16 B5R0.5 O=S([O-])C(F)F AT25008 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.5 [2H]C(=O)N(C)C D99052 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.5 [2H]N(C)C(C)=O D99692 [0,0,0,0,0,0|2,0,0]=2 20 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 C=C(Br)CN 94099 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C=C(Br)CN AC8267 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 C=C(Cl)CI AT26028 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C[C@H](O)C#N 12324 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 C[C@H](S)CO AC8877 [1,0,0,0,0,0|0,1,1]=3 33 B4R0.1 C[C@H](S)CS T72965 [1,0,0,0,0,0|0,2,1]=4 34 B4R0.1 N=C(N)CF AT24452 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 [2H]N([2H])C=O D99055 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.1 [2H][C@H](Br)CC D99041 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,1,0,0,0,0|1,0,1]=3 45 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.3 C=C[C@H](N)C(=O)O 33549 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 C=C[C@H](N)C(=O)O 33604 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 C=C[C@H](N)C(=O)O F31266 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.3 CC(C)[C@@H](O)CN V10285 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 CC(C)\C(Cl)=N\O D77552 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CC(O)C(N)CO D75101 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|1,1,1]=4 55 B6R0.3 CCC(C)C(C)N 78513 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 CCC(N)C(C)O N14662 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,0,0,0,0|1,1,0]=3 59 B6R0.3 CN(C)C(=O)CS AT25548 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.3 C[C@H](O)\C(N)=N\O AT25222 [0,1,0,0,0,0|1,0,1]=3 67 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,1,0,0,0,0|1,0,0]=2 68 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,1,0,0,0,0|2,0,0]=3 71 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.3 NC[C@H](O)C(F)F 70902 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 NC[C@H](O)C(F)F AC1730 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.3 OC[C@H](O)C(F)F AT21960 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.7 CC(=O)C(C)(F)F AT12473 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.7 CC(F)(F)[S@](=O)[O-] AT25010 [0,1,0,0,0,0|3,0,0]=4 83 B6R0.7 C[C@@H](N)P(=O)(O)O T71158 [0,1,0,0,0,0|3,0,0]=4 84 B6R0.7 C[C@H](N)C(C)(C)C F17437 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.7 C[C@H](N)C(C)(C)O 86324 [0,1,0,0,0,0|1,0,1]=3 86 B6R0.7 C[C@H](N)C(C)(C)O 86840 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.7 C[C@H](N)C(C)(C)O AC8680 [0,1,0,0,0,0|1,0,1]=3 88 B6R0.7 C[C@H](N)C(C)(F)F 91520 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.7 C[C@H](O)C(C)(C)N AC8763 [0,1,0,0,0,0|1,0,1]=3 90 B6R0.7 O=C(O)C(F)(F)F C93529 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.7 [2H]C(=O)C([2H])([2H])[2H] D97866 [0,1,0,0,0,0|3,0,0]=4 92 B6R0.7 [2H]C(C)(C)C(=O)O D98193 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.7 [2H]C([2H])(C)C(=O)O D99197 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.7 [2H]C([2H])(N)C(=O)O D98796 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.7 [2H]C([2H])(O)C(=O)O D98859 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.7 [2H]C([2H])([2H])C(=O)Cl D98798 [0,1,0,0,0,0|3,0,0]=4 97 B6R0.7 [2H]C([2H])([2H])C(=O)O D99177 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.7 [2H]C([2H])([2H])C(=O)[O-] D99422 [0,1,0,0,0,0|3,0,0]=4 99 B6R0.7 [2H]C([2H])([2H])C(N)=O D99300 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.7 [2H][C@@](C)(N)C(=O)O D98250 [0,1,0,0,0,0|2,0,0]=3 101 B6R1.4 CC1CCC1N W15200 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.4 CC1NCC1O P13360 [0,0,0,1,0,0|1,0,1]=3 103 B6R1.4 CC1OCC1N P20429 [0,0,0,1,0,0|1,0,1]=3 104 B6R1.4 C[C@H]1NC[C@@H]1O AT24512 [0,0,0,1,0,0|1,0,1]=3 105 B6R1.4 N[C@H]1CC[C@@H]1O AT10977 [0,0,0,1,0,0|1,0,1]=3 106 B6R1.9 CC1(C)C[C@@H]1N AT11452 [0,0,0,1,0,0|2,0,1]=4 107 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,0,0,1,0,0|1,0,0]=2 108 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,0,0,1,0,0|1,0,0]=2 109 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,0,0,0,0,1|2,0,1]=4 110 B6R0.2 CC(C)C[C@H](C)N 90224 [0,0,0,0,0,1|2,0,1]=4 111 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,0,0,0,0,1|3,0,0]=4 112 B6R0.2 C[C@H](N)CN(C)C C78207 [0,0,0,0,0,1|3,0,0]=4 113 B6R0.2 C[C@H](N)CN(C)C C78491 [0,0,0,0,0,1|3,0,0]=4 114 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,0,1|2,0,1]=4 115 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,1]=4 116 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 117 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 118 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|0,0,0]=2 120 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|0,0,1]=3 121 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|0,0,1]=3 122 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|0,0,1]=3 123 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,0]=3 124 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 125 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|0,0,1]=3 126 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 127 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 128 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|1,0,1]=4 129 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|1,0,0]=3 130 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|1,0,1]=4 131 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 132 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 133 B3R0.2 [2H][C@@H](C)I D98644 [2,0,0,0,0,0|2,0,0]=4 134 B5R0.1 C=C(C)CCC D91296 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.1 C=CCC(=C)C T72918 [1,1,0,0,0,0|1,0,1]=4 136 B5R0.1 C=CC[C@H](C)N AT12969 [1,1,0,0,0,0|1,0,1]=4 137 B5R0.1 CC#CC(C)=O AC8567 [1,1,0,0,0,0|0,0,1]=3 138 B5R0.1 CC(=O)CCBr D82681 [1,1,0,0,0,0|0,0,0]=2 139 B5R0.1 CC(C)\C=N\O D77551 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.1 CCC[C@H](C)N N10856 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.1 CCC[C@H](C)N N15476 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.1 CN(C)CCBr F20843 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.1 CNCC(C)=O 72642 [1,1,0,0,0,0|0,0,0]=2 144 B5R0.1 CONC(C)=O AT24901 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.1 CONC(C)C AT24926 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.1 CONC(N)=O AT24902 [1,1,0,0,0,0|2,0,0]=4 147 B5R0.1 CSC[C@H](C)N AT10784 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.1 C[C@H](N)CCO 83613 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.1 C[C@H](N)CCO 83649 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.1 C[C@H](O)CCN D77181 [1,1,0,0,0,0|0,0,1]=3 151 B5R0.1 C[C@H](O)CCN D77194 [1,1,0,0,0,0|0,0,1]=3 152 B5R0.1 C[C@H](O)CNN W10671 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.1 C[C@H](O)CON AT14481 [1,1,0,0,0,0|0,0,2]=4 154 B5R0.1 C[S@](=O)CCN AT24516 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.1 C[S@](=O)CCN AT24517 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.1 C[S@](=O)CCO E72546 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.1 C\C(I)=C/CI AC6903 [1,1,0,0,0,0|1,0,1]=4 158 B5R0.1 C\C=C/B(O)O D78549 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.1 C\C=C/C(C)C T72834 [1,1,0,0,0,0|1,0,0]=3 160 B5R0.1 N#CCC(=O)Cl 79959 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.1 N=C(N)CCO AT21673 [1,1,0,0,0,0|2,0,0]=4 162 B5R0.1 NCCC(=O)O T70551 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.1 NCCC(N)=O AC6190 [1,1,0,0,0,0|1,0,0]=3 164 B5R0.1 NCC[N+](=O)[O-] AT10581 [1,1,0,0,0,0|2,0,0]=4 165 B5R0.1 NCC[P@H](=O)O S12399 [1,1,0,0,0,0|2,0,0]=4 166 B5R0.1 [2H]C(=O)OCC D98566 [1,1,0,0,0,0|1,0,0]=3 167 B5R0.3 C#C[C@@H](C)CC W11641 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.3 C=C(CC)CBr C77504 [1,1,0,0,0,0|1,0,0]=3 169 B5R0.3 C=C(CC)CC D90428 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.3 C=C(SC)SC T70983 [1,1,0,0,0,0|2,0,0]=4 171 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|0,0,0]=2 172 B5R0.3 CCP(Cl)CC A12755 [1,1,0,0,0,0|2,0,0]=4 173 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|1,0,1]=4 174 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,0,1]=3 176 B5R0.3 CC[C@H](C)NN AB8698 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|0,0,1]=3 178 B5R0.3 CN(C=O)C=O A11155 [1,1,0,0,0,0|1,0,1]=4 179 B5R0.3 CNC(=O)NN A50867 [1,1,0,0,0,0|2,0,0]=4 180 B5R0.3 CN[C@@H](C)C#N AT19980 [1,1,0,0,0,0|2,0,0]=4 181 B5R0.3 COC(=N)CCl H10399 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|1,0,1]=4 183 B5R0.3 C[C@@H](CO)CBr C16753 [1,1,0,0,0,0|1,0,1]=4 184 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|1,0,0]=3 185 B5R0.3 NC[C@H](F)CO AT21904 [1,1,0,0,0,0|1,0,1]=4 186 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|0,0,0]=2 187 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|0,0,0]=2 188 B5R0.3 OCC(F)CO AT19575 [1,1,0,0,0,0|1,0,1]=4 189 B5R0.3 [2H]N(CC)CC D98468 [1,1,0,0,0,0|2,0,0]=4 190 B5R0.4 CC(C)(C)Cl=O D90846 [1,1,0,0,0,0|2,0,0]=4 191 B5R0.4 [2H]C(C)(C)CO D98435 [1,1,0,0,0,0|1,0,1]=4 192 B5R0.4 [2H]C([2H])(C)C=O D98006 [1,1,0,0,0,0|1,0,0]=3 193 B5R0.4 [2H]C([2H])(C)CO D98924 [1,1,0,0,0,0|1,0,1]=4 194 B5R0.4 [2H]C([2H])(C)NC D99751 [1,1,0,0,0,0|2,0,0]=4 195 B5R0.4 [2H]C([2H])(O)CC D99543 [1,1,0,0,0,0|1,0,1]=4 196 B5R0.4 [2H]C([2H])([2H])C=O D98475 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,1,0,0,0,1|2,0,0]=4 198 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,1,0,0,0,1|0,0,0]=2 199 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,0,0,0,1|1,0,0]=3 200 B7R0.2 COC(=O)CN(C)C F21349 [0,1,0,0,0,1|2,0,0]=4 201 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,0,0,0,1|1,0,0]=3 202 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,1,0,0,0,1|2,0,0]=4 203 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,1,0,0,0,1|2,0,0]=4 204 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,1,0,0,0,1|2,0,0]=4 205 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,1,0,0,0,1|2,0,0]=4 206 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,1,0,0,0,1|2,0,0]=4 207 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,1,0,0,0,1|1,0,0]=3 208 B7R0.9 C[C@H](N)CS(C)(=O)=O AT10786 [0,1,0,0,0,1|2,0,0]=4 209 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,1,0,0,0,1|2,0,0]=4 210 B7R0.9 [2H]C([2H])([2H])OC(C)=O D98923 [0,1,0,0,0,1|2,0,0]=4 211 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,0,0,0,1|1,0,0]=3 212 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,1,0,0,0,1|2,0,0]=4 213 B7R0.5 CC(=O)N(C)CC#N D84377 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,0]=3 215 B7R0.5 CC(C)C(=O)NCO 81303 [0,2,0,0,0,0|1,0,0]=3 216 B7R0.5 CC(C)[C@@H](O)CON AT14521 [0,2,0,0,0,0|1,0,1]=4 217 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.5 CCOC(=N)C(C)C W12825 [0,2,0,0,0,0|2,0,0]=4 219 B7R0.5 CN(C)C(=O)CCCl F53638 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.5 CN(C)C(=O)CCN P17578 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.5 CN(C)C(=O)OCCl C77477 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,2,0,0,0,0|2,0,0]=4 224 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.5 [C-]#[N+]CC(=O)N(C)C AC8445 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|1,0,1]=4 228 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,2,0,0,0,0|1,0,0]=3 229 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|0,0,1]=3 231 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 232 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,2,0,0,0,0|1,0,0]=3 234 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,2,0,0,0,0|0,0,0]=2 235 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|0,0,0]=2 236 B7R0.10 COC(=O)\C(C)=C\Br 74621 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.10 COC(=O)\C(C)=C\O 91385 [0,2,0,0,0,0|0,0,1]=3 238 B7R0.10 C\C(CO)=C(/C)CO C92112 [0,2,0,0,0,0|0,0,2]=4 239 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [0,2,0,0,0,0|1,0,1]=4 240 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.13 C=C[C@](C)(O)C(=O)O AT23392 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.13 CC(C)(CBr)C(=O)O AC8762 [0,2,0,0,0,0|2,0,0]=4 243 B7R0.13 CC(C)(CCl)C(N)=O AT25939 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.13 CC(C)[C@@](C)(N)CO D75113 [0,2,0,0,0,0|1,0,1]=4 245 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.13 COC(C)(C)C(=N)N AT24383 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.13 COC(C)(C)C(C)=O S10204 [0,2,0,0,0,0|0,0,0]=2 248 B7R0.13 O=C(Cl)[C@@](F)(Cl)CCl AT22449 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.13 O=C(O)C(F)(F)CO AT12476 [0,2,0,0,0,0|2,0,0]=4 250 B7R0.13 [2H]C([2H])(CC)C(=O)Cl D99427 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.14 CC(C)(C)C(=O)NO AT14824 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.14 CC(C)(C)[C@@H](O)CN 70290 [0,2,0,0,0,0|1,0,1]=4 254 B7R0.14 CC(C)(O)[C@@H](F)CN AC4900 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.14 CC(C)(O)[C@@H](N)CF C92624 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.14 CC(C)(O)[C@@H](N)CF C92628 [0,2,0,0,0,0|1,0,1]=4 257 B7R0.14 C\C=C(/C)C(C)(C)C D92448 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.14 [2H]C([2H])(Br)C(=O)OC D97884 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.14 [2H]C([2H])([2H])C(=O)OC D99299 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.15 CCC(CC)C(N)=O AC2944 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.15 COC(OC)C(=O)O AT19758 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.15 NC[C@@H](CO)C(=O)O FD10273 [0,2,0,0,0,0|1,0,0]=3 264 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|1,0,1]=4 265 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|1,0,0]=3 266 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|1,0,1]=4 267 B5R1.3 IC[C@H]1CO1 CS1242 [1,0,0,1,0,0|1,0,1]=4 268 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,1]=4 269 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,0,0,1,0,1|1,1,0]=4 270 B7R1.2 CC1CC(O)CN1 AT24888 [0,0,0,1,0,1|1,0,1]=4 271 B7R1.2 CN1CCC(=O)C1 64219 [0,0,0,1,0,1|2,0,0]=4 272 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,0,0,1,0,1|2,0,0]=4 273 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,0,0,1,0,1|2,0,0]=4 274 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,0,0,1,0,1|2,0,0]=4 275 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,0,0,1,0,1|2,0,0]=4 276 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,0,0,1,0,1|1,0,0]=3 277 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,0,0,1,0,1|1,0,0]=3 278 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,0,0,1,0,1|1,0,0]=3 279 B7R1.2 O=C1C=C(O)CN1 F14818 [0,0,0,1,0,1|1,0,1]=4 280 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,0,0,1,0,1|0,0,2]=4 281 B7R1.2 O=C1CCC(=S)N1 N13285 [0,0,0,1,0,1|0,1,1]=4 282 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,0,0,1,0,1|1,0,0]=3 283 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,0,0,1,0,1|1,1,0]=4 284 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,0,0,1,0,1|1,1,0]=4 285 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,0,0,1,0,1|2,0,0]=4 286 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,0,0,1,0,1|2,0,0]=4 287 B7R1.20 CC(=O)CC1CC1 N12620 [0,0,0,1,0,1|1,0,0]=3 288 B7R1.4 CC1CNCC1O 72148 [0,1,0,1,0,0|1,0,1]=4 289 B7R1.4 CC1CNCC1O AT22587 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|1,0,0]=3 291 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|1,0,0]=3 292 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|0,0,0]=2 293 B7R1.4 NC1COCC1O F19779 [0,1,0,1,0,0|1,0,1]=4 294 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,1,0,1,0,0|1,0,1]=4 295 B7R1.4 N[C@@H]1COC[C@@H]1O F53614 [0,1,0,1,0,0|1,0,1]=4 296 B7R1.4 N[C@@H]1COC[C@@H]1O P17902 [0,1,0,1,0,0|1,0,1]=4 297 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.4 N[C@H]1COC[C@@H]1O P17884 [0,1,0,1,0,0|1,0,1]=4 299 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|0,0,2]=4 300 B7R1.4 OC1COCC1Br AC8201 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,1,0,1,0,0|0,0,2]=4 302 B7R1.4 O[C@H]1CNC[C@@H]1F P15635 [0,1,0,1,0,0|1,0,1]=4 303 B7R1.4 O[C@H]1CNC[C@@H]1O AT22802 [0,1,0,1,0,0|0,0,2]=4 304 B7R1.8 N#C[C@H]1CCC1=O 98576 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.8 OC[C@H]1CC[C@@H]1O D79582 [0,1,0,1,0,0|0,0,2]=4 306 B7R1.18 NC(=O)C1CNC1 E73179 [0,1,0,1,0,0|2,0,0]=4 307 B7R1.18 NC(=O)C1COC1 D86258 [0,1,0,1,0,0|1,0,0]=3 308 B7R1.18 O=[N+]([O-])C1COC1 P16048 [0,1,0,1,0,0|2,0,0]=4 309 B7R1.19 CC(=O)C1(F)CC1 W10354 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.19 O=C(O)C1(Cl)CC1 96431 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|1,0,0]=3 313 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,0]=3 314 B7R1.22 NC[C@H](O)C1CC1 V10284 [0,1,0,1,0,0|1,0,1]=4 315 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,0,2|1,0,1]=4 316 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,0,0,0,0,2|1,0,1]=4