0 B3R0.2 CC(=O)[O-] AC2626 [0,0,0,0,0,0|1,0,2]=3 1 B3R0.2 CC(=O)[O-] D70195 [0,0,0,0,0,0|1,0,2]=3 2 B3R0.2 CC(=O)[O-] I11566 [0,0,0,0,0,0|1,0,2]=3 3 B3R0.2 CC(Br)Br D78418 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.2 C[13C](=O)O 41422 [0,0,0,0,0,0|1,0,1]=2 5 B3R0.2 C[S+](C)C AC2631 [0,0,0,0,0,0|2,0,0]=2 6 B3R0.2 O=C([O-])[O-] AC2639 [0,0,0,0,0,0|2,0,2]=4 7 B3R0.2 O=C([O-])[O-] AC7869 [0,0,0,0,0,0|2,0,2]=4 8 B3R0.2 O=C([O-])[O-] F20746 [0,0,0,0,0,0|2,0,2]=4 9 B3R0.2 [13CH3]C(=O)O 41421 [0,0,0,0,0,0|1,0,1]=2 10 B3R0.2 [15NH2]C([15NH2])=O 41394 [0,0,0,0,0,0|2,0,2]=4 11 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [0,0,0,0,0,0|2,0,2]=4 12 B2R0.1 CNC T70981 [1,0,0,0,0,0|1,0,0]=2 13 B2R0.1 CNN C10129 [1,0,0,0,0,0|2,0,0]=3 14 B2R0.1 CSC D78287 [1,0,0,0,0,0|1,0,0]=2 15 B2R0.1 FCI AT16478 [1,0,0,0,0,0|2,0,0]=3 16 B2R0.1 N#C[S-] F21288 [1,0,0,0,0,0|1,1,1]=4 17 B4R0.1 C#C[C@H](C)N AB1311 [0,1,0,0,0,0|1,0,1]=3 18 B4R0.1 C#C[C@H](C)N F31055 [0,1,0,0,0,0|1,0,1]=3 19 B4R0.1 C=C[C@H](C)N 81150 [0,1,0,0,0,0|1,0,1]=3 20 B4R0.1 C=C[C@H](C)N C77628 [0,1,0,0,0,0|1,0,1]=3 21 B4R0.1 C=C[C@H](C)N N11410 [0,1,0,0,0,0|1,0,1]=3 22 B4R0.1 CC(=N)NN C74999 [0,1,0,0,0,0|2,0,1]=4 23 B4R0.1 CC(C)CBr P19652 [0,1,0,0,0,0|1,0,0]=2 24 B4R0.1 CC[C@H](C)N 74047 [0,1,0,0,0,0|1,0,0]=2 25 B4R0.1 C[C@H](Br)CN F11189 [0,1,0,0,0,0|1,0,0]=2 26 B4R0.1 C[C@H](Br)CO W17591 [0,1,0,0,0,0|1,0,0]=2 27 B4R0.1 C[C@H](Cl)CN Y14715 [0,1,0,0,0,0|1,0,0]=2 28 B4R0.1 C[C@H](N)C#N I11084 [0,1,0,0,0,0|1,0,1]=3 29 B4R0.1 C[C@H](N)CF AC1136 [0,1,0,0,0,0|1,0,0]=2 30 B4R0.1 C[C@H](N)CF AC6177 [0,1,0,0,0,0|1,0,0]=2 31 B4R0.1 C\C=C(\C)Br D93160 [0,1,0,0,0,0|1,0,1]=3 32 B4R0.1 N=C(N)CO 20678 [0,1,0,0,0,0|2,0,1]=4 33 B4R0.1 NCC(=O)O A10882 [0,1,0,0,0,0|1,0,1]=3 34 B4R0.1 NCC(=O)O T72551 [0,1,0,0,0,0|1,0,1]=3 35 B4R0.1 NCC(F)F C16390 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.1 O=C([O-])C[O-] 47204 [0,1,0,0,0,0|1,0,2]=4 37 B4R0.3 CC(C)(Br)Br T71108 [0,1,0,0,0,0|1,0,0]=2 38 B4R0.3 CP(C)(C)=O F20530 [0,1,0,0,0,0|1,0,1]=3 39 B4R0.3 CS(=O)(=O)[O-] D91356 [0,1,0,0,0,0|2,0,1]=4 40 B4R0.3 CS(C)(=N)=O W15490 [0,1,0,0,0,0|1,0,1]=3 41 B4R0.3 C[N+](C)(C)C A11554 [0,1,0,0,0,0|2,0,0]=3 42 B4R0.3 C[N+](C)(C)[O-] A11929 [0,1,0,0,0,0|1,0,1]=3 43 B4R0.3 C[Si](C)(C)O 29085 [0,1,0,0,0,0|0,1,0]=2 44 B4R0.3 [2H]C([2H])([2H])N W11835 [0,1,0,0,0,0|3,0,0]=4 45 B4R1.2 C[C@H]1CN1 68557 [0,0,0,1,0,0|1,0,0]=2 46 B4R1.2 IC1CC1 AC5127 [0,0,0,1,0,0|1,0,0]=2 47 B1R0.1 C=C D89533 [2,0,0,0,0,0|0,0,2]=4 48 B1R0.1 C=C F16606 [2,0,0,0,0,0|0,0,2]=4 49 B1R0.1 [C-]#[O+] T71827 [2,0,0,0,0,0|0,0,2]=4 50 B1R0.1 [CH]=C D78465 [2,0,0,0,0,0|0,0,2]=4 51 B3R0.1 CCNN D79778 [1,1,0,0,0,0|1,0,0]=3 52 B3R0.1 CCON C13232 [1,1,0,0,0,0|0,0,0]=2 53 B3R0.1 C[Se][Se]C H10908 [1,1,0,0,0,0|1,0,0]=3 54 B3R0.1 ClCCI T71139 [1,1,0,0,0,0|1,0,0]=3 55 B3R0.1 NCCN A12036 [1,1,0,0,0,0|1,0,0]=3 56 B3R0.1 NCCN T72722 [1,1,0,0,0,0|1,0,0]=3 57 B5R0.1 C=C(C)CON F31248 [0,2,0,0,0,0|0,0,2]=4 58 B5R0.1 C=CC[C@H](C)O 71459 [0,2,0,0,0,0|0,0,0]=2 59 B5R0.1 C=CC[C@H](C)O A12634 [0,2,0,0,0,0|0,0,0]=2 60 B5R0.1 CCC[C@H](C)N P14575 [0,2,0,0,0,0|1,0,0]=3 61 B5R0.1 CCC[C@H](C)N Y10887 [0,2,0,0,0,0|1,0,0]=3 62 B5R0.1 CN(C)CC=O D88083 [0,2,0,0,0,0|1,0,1]=4 63 B5R0.1 CN(C)CCO D93012 [0,2,0,0,0,0|1,0,0]=3 64 B5R0.1 CNCC(F)F D86102 [0,2,0,0,0,0|2,0,0]=4 65 B5R0.1 CNC[C@H](C)O AC1157 [0,2,0,0,0,0|0,0,0]=2 66 B5R0.1 CNC[C@H](C)O N12528 [0,2,0,0,0,0|0,0,0]=2 67 B5R0.1 COC[C@H](C)Br 78860 [0,2,0,0,0,0|1,0,0]=3 68 B5R0.1 COC[C@H](C)N 25526 [0,2,0,0,0,0|1,0,0]=3 69 B5R0.1 COC[C@H](C)N D95458 [0,2,0,0,0,0|1,0,0]=3 70 B5R0.1 COC[C@H](C)N W17998 [0,2,0,0,0,0|1,0,0]=3 71 B5R0.1 C[C@H](N)CC#N 12486 [0,2,0,0,0,0|1,0,0]=3 72 B5R0.1 C[C@H](O)CC#N 87623 [0,2,0,0,0,0|0,0,0]=2 73 B5R0.1 C[C@H](O)CCN 83616 [0,2,0,0,0,0|0,0,0]=2 74 B5R0.1 C[C@H](O)CON O10313 [0,2,0,0,0,0|0,0,0]=2 75 B5R0.1 C[S+](C)CCCl 77752 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.1 C\C(I)=C/CI AC8880 [0,2,0,0,0,0|1,0,1]=4 77 B5R0.1 C\C(I)=C\CI AC3855 [0,2,0,0,0,0|1,0,1]=4 78 B5R0.1 NCCC(F)F D77085 [0,2,0,0,0,0|2,0,0]=4 79 B5R0.1 OCCC(F)F P18054 [0,2,0,0,0,0|2,0,0]=4 80 B5R0.3 C=C[C@@H](N)CO 52208 [0,2,0,0,0,0|1,0,1]=4 81 B5R0.3 C=C[C@@H](N)CO 52209 [0,2,0,0,0,0|1,0,1]=4 82 B5R0.3 C=C[C@@H](N)CO 52211 [0,2,0,0,0,0|1,0,1]=4 83 B5R0.3 C=C[C@@H](O)CO 56500 [0,2,0,0,0,0|0,0,1]=3 84 B5R0.3 C=C[C@H](C)ON F31247 [0,2,0,0,0,0|0,0,1]=3 85 B5R0.3 CCC(=O)CN S11993 [0,2,0,0,0,0|0,0,2]=4 86 B5R0.3 CC[C@H](C)CN 88665 [0,2,0,0,0,0|1,0,0]=3 87 B5R0.3 CC[C@H](N)C#N 98383 [0,2,0,0,0,0|1,0,1]=4 88 B5R0.3 CC[PH](=O)CC C77650 [0,2,0,0,0,0|1,0,1]=4 89 B5R0.3 CN[C@@H](C)CO AC8719 [0,2,0,0,0,0|0,0,0]=2 90 B5R0.3 CN[C@@H](C)CO C77593 [0,2,0,0,0,0|0,0,0]=2 91 B5R0.3 CN[C@@H](C)CO D80042 [0,2,0,0,0,0|0,0,0]=2 92 B5R0.3 CN[C@@H](C)CO D80344 [0,2,0,0,0,0|0,0,0]=2 93 B5R0.3 CN[C@@H](C)CO D82586 [0,2,0,0,0,0|0,0,0]=2 94 B5R0.3 COC(=S)SC Y14680 [0,2,0,0,0,0|0,1,1]=4 95 B5R0.3 CO[C@@H](C)CN 91001 [0,2,0,0,0,0|0,0,0]=2 96 B5R0.3 CO[C@@H](C)CO 91002 [0,2,0,0,0,0|0,0,0]=2 97 B5R0.3 C[C@@H](CN)CCl 72948 [0,2,0,0,0,0|1,0,0]=3 98 B5R0.3 C[C@@H](CO)CBr AB3182 [0,2,0,0,0,0|0,0,0]=2 99 B5R0.3 FCC(I)CF AC4509 [0,2,0,0,0,0|1,0,0]=3 100 B5R0.3 NC[C@H](Br)CBr AC1488 [0,2,0,0,0,0|1,0,0]=3 101 B5R0.3 NC[C@H](F)CO 94841 [0,2,0,0,0,0|1,0,0]=3 102 B5R0.3 NC[C@H](F)CO 94845 [0,2,0,0,0,0|1,0,0]=3 103 B5R0.3 NC[C@H](F)CO 94846 [0,2,0,0,0,0|1,0,0]=3 104 B5R0.3 NC[C@H](O)CCl C10413 [0,2,0,0,0,0|0,0,0]=2 105 B5R0.3 NC[C@H](O)CF 94771 [0,2,0,0,0,0|0,0,0]=2 106 B5R0.3 OC[C@H](O)CF 65949 [0,2,0,0,0,0|0,0,0]=2 107 B5R0.3 OC[C@H](O)CF F14582 [0,2,0,0,0,0|0,0,0]=2 108 B5R0.4 C#CC(C)(C)Br AB8396 [0,2,0,0,0,0|1,0,0]=3 109 B5R0.4 CC(C)(Br)CN 55595 [0,2,0,0,0,0|1,0,0]=3 110 B5R0.4 CC(C)(C)NO 77598 [0,2,0,0,0,0|0,0,0]=2 111 B5R0.4 CC(C)(Cl)CCl H11156 [0,2,0,0,0,0|1,0,0]=3 112 B5R0.4 CC(C)(F)CBr 29918 [0,2,0,0,0,0|1,0,0]=3 113 B5R0.4 CC(C)(F)CO P17817 [0,2,0,0,0,0|0,0,0]=2 114 B5R0.4 CC(C)(O)CBr A11164 [0,2,0,0,0,0|0,0,0]=2 115 B5R0.4 CO[P@@](C)(=O)Cl D95174 [0,2,0,0,0,0|1,0,1]=4 116 B5R0.4 C[Si](C)(C)ON 77601 [0,2,0,0,0,0|0,1,0]=3 117 B5R0.5 CC(=O)[C@H](C)N D76571 [0,2,0,0,0,0|1,0,0]=3 118 B5R0.5 CC(=S)N(C)C 76921 [0,2,0,0,0,0|0,1,1]=4 119 B5R0.5 CN(C)C(=N)N 71417 [0,2,0,0,0,0|2,0,0]=4 120 B5R0.5 C[C@H](N)C(N)=O 25148 [0,2,0,0,0,0|1,0,1]=4 121 B5R0.5 C[C@H](O)C(=N)N 71516 [0,2,0,0,0,0|0,0,1]=3 122 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,2,0,0,0,0|0,0,0]=2 123 B5R1.2 C=C1COC1 P17999 [0,1,0,1,0,0|0,0,2]=4 124 B5R1.2 C[C@H]1CCN1 98100 [0,1,0,1,0,0|1,0,0]=3 125 B5R1.2 C[C@H]1CCN1 P21034 [0,1,0,1,0,0|1,0,0]=3 126 B5R1.2 ClC1CCC1 T70092 [0,1,0,1,0,0|1,0,0]=3 127 B5R1.2 ClC1CNC1 37968 [0,1,0,1,0,0|1,0,0]=3 128 B5R1.2 ClC1COC1 CS1986 [0,1,0,1,0,0|1,0,0]=3 129 B5R1.2 FC1CNC1 SC2901 [0,1,0,1,0,0|1,0,0]=3 130 B5R1.2 IC1CCC1 P17114 [0,1,0,1,0,0|1,0,0]=3 131 B5R1.2 NC1CSC1 39038 [0,1,0,1,0,0|1,0,0]=3 132 B5R1.2 SC1CNC1 38596 [0,1,0,1,0,0|0,1,0]=3 133 B5R1.2 SC1COC1 32902 [0,1,0,1,0,0|0,1,0]=3 134 B5R1.3 ICC1CC1 P19124 [0,1,0,1,0,0|1,0,0]=3 135 B5R1.3 NNC1CC1 26649 [0,1,0,1,0,0|1,0,0]=3 136 B5R1.3 NNC1CC1 BL010354 [0,1,0,1,0,0|1,0,0]=3 137 B5R1.4 CC1CC1N 72192 [0,1,0,1,0,0|1,0,0]=3 138 B5R1.4 CC1CC1N 72742 [0,1,0,1,0,0|1,0,0]=3 139 B5R1.4 N[C@@H]1C[C@@H]1F D79320 [0,1,0,1,0,0|1,0,0]=3 140 B5R1.4 N[C@@H]1C[C@@H]1F P17919 [0,1,0,1,0,0|1,0,0]=3 141 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [0,1,0,1,0,0|0,0,0]=2 142 B5R1.4 N[C@H]1C[C@@H]1F CS3399 [0,1,0,1,0,0|1,0,0]=3 143 B5R1.4 N[C@H]1C[C@@H]1N P18270 [0,1,0,1,0,0|1,0,0]=3 144 B5R1.5 CC1(C)CN1 56316 [0,1,0,1,0,0|1,0,0]=3 145 B5R1.5 CC1(O)CC1 83778 [0,1,0,1,0,0|0,0,0]=2