0 B3R0.2 CC(=O)[O-] AC2626 [0,0,0,0,0,0|0,0,1]=1 1 B3R0.2 CC(=O)[O-] D70195 [0,0,0,0,0,0|0,0,1]=1 2 B3R0.2 CC(=O)[O-] I11566 [0,0,0,0,0,0|0,0,1]=1 3 B3R0.2 CC(Br)Br D78418 [0,0,0,0,0,0|2,0,1]=3 4 B3R0.2 C[13C](=O)O 41422 [0,0,0,0,0,0|0,0,0]=0 5 B3R0.2 C[S+](C)C AC2631 [0,0,0,0,0,0|3,0,0]=3 6 B3R0.2 O=C([O-])[O-] AC2639 [0,0,0,0,0,0|1,0,1]=2 7 B3R0.2 O=C([O-])[O-] AC7869 [0,0,0,0,0,0|1,0,1]=2 8 B3R0.2 O=C([O-])[O-] F20746 [0,0,0,0,0,0|1,0,1]=2 9 B3R0.2 [13CH3]C(=O)O 41421 [0,0,0,0,0,0|0,0,0]=0 10 B3R0.2 [15NH2]C([15NH2])=O 41394 [0,0,0,0,0,0|2,0,0]=2 11 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [0,0,0,0,0,0|2,0,0]=2 12 B2R0.1 CNC T70981 [1,0,0,0,0,0|2,0,0]=3 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|2,0,0]=3 15 B2R0.1 FCI AT16478 [1,0,0,0,0,0|2,0,1]=4 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|2,0,1]=4 18 B4R0.1 C#C[C@H](C)N F31055 [0,1,0,0,0,0|2,0,1]=4 19 B4R0.1 C=C[C@H](C)N 81150 [0,1,0,0,0,0|2,0,1]=4 20 B4R0.1 C=C[C@H](C)N C77628 [0,1,0,0,0,0|2,0,1]=4 21 B4R0.1 C=C[C@H](C)N N11410 [0,1,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(=N)NN C74999 [0,1,0,0,0,0|2,0,0]=3 23 B4R0.1 CC(C)CBr P19652 [0,1,0,0,0,0|2,0,1]=4 24 B4R0.1 CC[C@H](C)N 74047 [0,1,0,0,0,0|2,0,1]=4 25 B4R0.1 C[C@H](Br)CN F11189 [0,1,0,0,0,0|2,0,1]=4 26 B4R0.1 C[C@H](Br)CO W17591 [0,1,0,0,0,0|1,0,1]=3 27 B4R0.1 C[C@H](Cl)CN Y14715 [0,1,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@H](N)C#N I11084 [0,1,0,0,0,0|2,0,1]=4 29 B4R0.1 C[C@H](N)CF AC1136 [0,1,0,0,0,0|2,0,1]=4 30 B4R0.1 C[C@H](N)CF AC6177 [0,1,0,0,0,0|2,0,1]=4 31 B4R0.1 C\C=C(\C)Br D93160 [0,1,0,0,0,0|2,0,0]=3 32 B4R0.1 N=C(N)CO 20678 [0,1,0,0,0,0|2,0,0]=3 33 B4R0.1 NCC(=O)O A10882 [0,1,0,0,0,0|0,0,0]=1 34 B4R0.1 NCC(=O)O T72551 [0,1,0,0,0,0|0,0,0]=1 35 B4R0.1 NCC(F)F C16390 [0,1,0,0,0,0|2,0,1]=4 36 B4R0.1 NNC(N)=O D77852 [0,1,0,0,0,0|2,0,0]=3 37 B4R0.1 O=C([O-])C[O-] 47204 [0,1,0,0,0,0|0,0,1]=2 38 B4R0.3 CC(C)(Br)Br T71108 [0,1,0,0,0,0|2,0,1]=4 39 B4R0.3 CP(C)(C)=O F20530 [0,1,0,0,0,0|2,0,0]=3 40 B4R0.3 CS(=O)(=O)[O-] D91356 [0,1,0,0,0,0|1,0,1]=3 41 B4R0.3 CS(C)(=N)=O W15490 [0,1,0,0,0,0|2,0,0]=3 42 B4R0.3 C[N+](C)(C)C A11554 [0,1,0,0,0,0|3,0,0]=4 43 B4R0.3 C[N+](C)(C)[O-] A11929 [0,1,0,0,0,0|2,0,1]=4 44 B4R0.3 C[Si](C)(C)O 29085 [0,1,0,0,0,0|1,1,0]=3 45 B4R0.3 O=S(=O)([O-])[O-] AC2541 [0,1,0,0,0,0|2,0,1]=4 46 B4R0.3 O=S(=O)([O-])[O-] AC2638 [0,1,0,0,0,0|2,0,1]=4 47 B4R1.2 C[C@H]1CN1 68557 [0,0,0,1,0,0|2,0,1]=4 48 B4R1.2 IC1CC1 AC5127 [0,0,0,1,0,0|2,0,1]=4 49 B1R0.1 C=C D89533 [2,0,0,0,0,0|0,0,1]=3 50 B1R0.1 C=C F16606 [2,0,0,0,0,0|0,0,1]=3 51 B1R0.1 [C-]#[O+] T71827 [2,0,0,0,0,0|0,0,2]=4 52 B1R0.1 [CH]=C D78465 [2,0,0,0,0,0|0,0,1]=3 53 B3R0.1 CCNN D79778 [1,1,0,0,0,0|1,0,1]=4 54 B3R0.1 CCON C13232 [1,1,0,0,0,0|0,0,1]=3 55 B3R0.1 C[Se][Se]C H10908 [1,1,0,0,0,0|1,1,0]=4 56 B3R0.1 ClCCI T71139 [1,1,0,0,0,0|1,0,1]=4 57 B3R0.1 NCCN A12036 [1,1,0,0,0,0|1,0,1]=4 58 B3R0.1 NCCN T72722 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.1 C=C(C)CON F31248 [0,2,0,0,0,0|1,0,0]=3 60 B5R0.1 C=CC[C@H](C)O 71459 [0,2,0,0,0,0|1,0,1]=4 61 B5R0.1 C=CC[C@H](C)O A12634 [0,2,0,0,0,0|1,0,1]=4 62 B5R0.1 CCOC(N)=S A11227 [0,2,0,0,0,0|1,1,0]=4 63 B5R0.1 CN(C)CC=O D88083 [0,2,0,0,0,0|2,0,0]=4 64 B5R0.1 CN(C)CCO D93012 [0,2,0,0,0,0|2,0,0]=4 65 B5R0.1 CNCC(=O)[O-] F20742 [0,2,0,0,0,0|0,0,1]=3 66 B5R0.1 CNC[C@H](C)O AC1157 [0,2,0,0,0,0|1,0,1]=4 67 B5R0.1 CNC[C@H](C)O N12528 [0,2,0,0,0,0|1,0,1]=4 68 B5R0.1 COC[C@H](C)Br 78860 [0,2,0,0,0,0|1,0,1]=4 69 B5R0.1 COC[C@H](C)N 25526 [0,2,0,0,0,0|1,0,1]=4 70 B5R0.1 COC[C@H](C)N D95458 [0,2,0,0,0,0|1,0,1]=4 71 B5R0.1 COC[C@H](C)N W17998 [0,2,0,0,0,0|1,0,1]=4 72 B5R0.1 C[C@H](O)CC#N 87623 [0,2,0,0,0,0|1,0,1]=4 73 B5R0.1 C[C@H](O)CCN 83616 [0,2,0,0,0,0|1,0,1]=4 74 B5R0.1 C[C@H](O)CON O10313 [0,2,0,0,0,0|0,0,2]=4 75 B5R0.1 C\C(I)=C/CI AC8880 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.1 C\C(I)=C\CI AC3855 [0,2,0,0,0,0|2,0,0]=4 77 B5R0.1 N#CCC(=O)[O-] D70707 [0,2,0,0,0,0|0,0,1]=3 78 B5R0.1 O=C(O)\C=C\Br AC1121 [0,2,0,0,0,0|0,0,1]=3 79 B5R0.1 O=C(O)\C=C\I W15430 [0,2,0,0,0,0|0,0,1]=3 80 B5R0.3 C=C(C#N)CO W19656 [0,2,0,0,0,0|1,0,1]=4 81 B5R0.3 C=C[C@@H](O)CO 56500 [0,2,0,0,0,0|1,0,1]=4 82 B5R0.3 C=C[C@H](C)ON F31247 [0,2,0,0,0,0|1,0,1]=4 83 B5R0.3 CCC(=O)CN S11993 [0,2,0,0,0,0|1,0,0]=3 84 B5R0.3 CC[PH](=O)CC C77650 [0,2,0,0,0,0|2,0,0]=4 85 B5R0.3 CN[C@@H](C)CO AC8719 [0,2,0,0,0,0|1,0,1]=4 86 B5R0.3 CN[C@@H](C)CO C77593 [0,2,0,0,0,0|1,0,1]=4 87 B5R0.3 CN[C@@H](C)CO D80042 [0,2,0,0,0,0|1,0,1]=4 88 B5R0.3 CN[C@@H](C)CO D80344 [0,2,0,0,0,0|1,0,1]=4 89 B5R0.3 CN[C@@H](C)CO D82586 [0,2,0,0,0,0|1,0,1]=4 90 B5R0.3 COC(=S)NN Y13479 [0,2,0,0,0,0|1,1,0]=4 91 B5R0.3 COC(=S)SC Y14680 [0,2,0,0,0,0|0,1,0]=3 92 B5R0.3 CO[C@@H](C)CN 91001 [0,2,0,0,0,0|1,0,1]=4 93 B5R0.3 CO[C@@H](C)CO 91002 [0,2,0,0,0,0|0,0,2]=4 94 B5R0.3 C[C@@H](CO)CBr AB3182 [0,2,0,0,0,0|1,0,1]=4 95 B5R0.3 NC[C@H](F)CO 94841 [0,2,0,0,0,0|1,0,1]=4 96 B5R0.3 NC[C@H](F)CO 94845 [0,2,0,0,0,0|1,0,1]=4 97 B5R0.3 NC[C@H](F)CO 94846 [0,2,0,0,0,0|1,0,1]=4 98 B5R0.3 NC[C@H](O)CCl C10413 [0,2,0,0,0,0|1,0,1]=4 99 B5R0.3 NC[C@H](O)CF 94771 [0,2,0,0,0,0|1,0,1]=4 100 B5R0.3 OC[C@H](O)CF 65949 [0,2,0,0,0,0|0,0,2]=4 101 B5R0.3 OC[C@H](O)CF F14582 [0,2,0,0,0,0|0,0,2]=4 102 B5R0.4 C=CS(=O)(=O)O T71619 [0,2,0,0,0,0|1,0,1]=4 103 B5R0.4 CC(C)(C)NO 77598 [0,2,0,0,0,0|1,0,1]=4 104 B5R0.4 CC(C)(F)CO P17817 [0,2,0,0,0,0|1,0,1]=4 105 B5R0.4 CC(C)(O)CBr A11164 [0,2,0,0,0,0|1,0,1]=4 106 B5R0.4 CNS(=O)(=O)Cl 29896 [0,2,0,0,0,0|1,0,1]=4 107 B5R0.4 CNS(N)(=O)=O F20082 [0,2,0,0,0,0|1,0,1]=4 108 B5R0.4 COS(=O)(=O)Cl I11450 [0,2,0,0,0,0|1,0,1]=4 109 B5R0.4 CO[P@@](C)(=O)Cl D95174 [0,2,0,0,0,0|1,0,0]=3 110 B5R0.4 C[Si](C)(C)ON 77601 [0,2,0,0,0,0|1,1,0]=4 111 B5R0.4 O=S(=O)(O)O[O-] D78337 [0,2,0,0,0,0|2,0,0]=4 112 B5R0.5 CC(=O)C(N)=S 93979 [0,2,0,0,0,0|0,1,0]=3 113 B5R0.5 CC(=O)[C@H](C)N D76571 [0,2,0,0,0,0|1,0,0]=3 114 B5R0.5 CC(=S)N(C)C 76921 [0,2,0,0,0,0|1,1,0]=4 115 B5R0.5 CN(C)C(=N)N 71417 [0,2,0,0,0,0|2,0,0]=4 116 B5R0.5 C[C@H](N)C(N)=O 25148 [0,2,0,0,0,0|1,0,0]=3 117 B5R0.5 C[C@H](O)C(=N)N 71516 [0,2,0,0,0,0|1,0,1]=4 118 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,2,0,0,0,0|0,0,2]=4 119 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,2,0,0,0,0|0,0,2]=4 120 B5R0.5 O=[S@]([O-])C(F)F D93610 [0,2,0,0,0,0|1,0,1]=4 121 B5R1.2 C=C1COC1 P17999 [0,1,0,1,0,0|1,0,0]=3 122 B5R1.2 ClC1COC1 CS1986 [0,1,0,1,0,0|1,0,1]=4 123 B5R1.2 SC1COC1 32902 [0,1,0,1,0,0|0,1,1]=4 124 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [0,1,0,1,0,0|1,0,1]=4 125 B5R1.5 CC1(O)CC1 83778 [0,1,0,1,0,0|1,0,1]=4