0 B4R0.1 C#C[C@H](C)N AB1311 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 C#C[C@H](C)N F31055 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C=C[C@H](C)N 81150 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 C=C[C@H](C)N C77628 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 C=C[C@H](C)N N11410 [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 CC(=N)NN C74999 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CC(C)CBr P19652 [0,0,0,0,0,0|2,0,2]=4 7 B4R0.1 CC[C@H](C)N 74047 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 C[C@H](Br)CN F11189 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 C[C@H](Br)CO W17591 [0,0,0,0,0,0|1,0,3]=4 10 B4R0.1 C[C@H](Cl)CN Y14715 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 C[C@H](N)C#N I11084 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 C[C@H](N)CF AC1136 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.1 C[C@H](N)CF AC6177 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 C\C=C(\C)Br D93160 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 N=C(N)CO 20678 [0,0,0,0,0,0|2,0,2]=4 16 B4R0.1 NCC(=O)O A10882 [0,0,0,0,0,0|2,0,1]=3 17 B4R0.1 NCC(=O)O T72551 [0,0,0,0,0,0|2,0,1]=3 18 B4R0.1 NNC(N)=O D77852 [0,0,0,0,0,0|3,0,0]=3 19 B4R0.1 O=C([O-])C[O-] 47204 [0,0,0,0,0,0|1,0,2]=3 20 B3R0.1 CCNN D79778 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.1 CCON C13232 [1,0,0,0,0,0|2,0,1]=4 22 B3R0.1 C[Se][Se]C H10908 [1,0,0,0,0,0|3,0,0]=4 23 B3R0.2 CC(=O)[O-] AC2626 [1,0,0,0,0,0|0,0,1]=2 24 B3R0.2 CC(=O)[O-] D70195 [1,0,0,0,0,0|0,0,1]=2 25 B3R0.2 CC(=O)[O-] I11566 [1,0,0,0,0,0|0,0,1]=2 26 B3R0.2 CC(Br)Br D78418 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.2 C[13C](=O)O 41422 [1,0,0,0,0,0|0,0,1]=2 28 B3R0.2 C[S+](C)C AC2631 [1,0,0,0,0,0|2,0,1]=4 29 B3R0.2 O=C([O-])[O-] AC2639 [1,0,0,0,0,0|1,0,1]=3 30 B3R0.2 O=C([O-])[O-] AC7869 [1,0,0,0,0,0|1,0,1]=3 31 B3R0.2 O=C([O-])[O-] F20746 [1,0,0,0,0,0|1,0,1]=3 32 B3R0.2 [13CH3]C(=O)O 41421 [1,0,0,0,0,0|0,0,1]=2 33 B3R0.2 [15NH2]C([15NH2])=O 41394 [1,0,0,0,0,0|2,0,0]=3 34 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.1 C=C(C)CON F31248 [0,1,0,0,0,0|1,0,2]=4 36 B5R0.1 C=CC[C@H](C)O 71459 [0,1,0,0,0,0|1,0,2]=4 37 B5R0.1 C=CC[C@H](C)O A12634 [0,1,0,0,0,0|1,0,2]=4 38 B5R0.1 CN(C)CC=O D88083 [0,1,0,0,0,0|2,0,0]=3 39 B5R0.1 CNCC(=O)[O-] F20742 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.1 C\C(I)=C/CI AC8880 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.1 C\C(I)=C\CI AC3855 [0,1,0,0,0,0|2,0,0]=3 42 B5R0.1 N#CCC(=O)[O-] D70707 [0,1,0,0,0,0|2,0,1]=4 43 B5R0.1 O=C(O)\C=C\Br AC1121 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.1 O=C(O)\C=C\I W15430 [0,1,0,0,0,0|2,0,0]=3 45 B5R0.3 C=C(C#N)CO W19656 [0,1,0,0,0,0|2,0,1]=4 46 B5R0.3 C=C[C@@H](N)CO 52208 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.3 C=C[C@@H](N)CO 52209 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.3 C=C[C@@H](N)CO 52211 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.3 C=C[C@@H](O)CO 56500 [0,1,0,0,0,0|1,0,2]=4 50 B5R0.3 C=C[C@H](C)ON F31247 [0,1,0,0,0,0|1,0,2]=4 51 B5R0.3 CCC(=O)CN S11993 [0,1,0,0,0,0|1,0,1]=3 52 B5R0.3 CC[PH](=O)CC C77650 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.3 COC(=S)NN Y13479 [0,1,0,0,0,0|2,1,0]=4 54 B5R0.3 COC(=S)SC Y14680 [0,1,0,0,0,0|2,1,0]=4 55 B5R0.4 C=CS(=O)(=O)Cl H11052 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.4 C=CS(=O)(=O)O T71619 [0,1,0,0,0,0|3,0,0]=4 57 B5R0.4 C=CS(N)(=O)=O D75049 [0,1,0,0,0,0|3,0,0]=4 58 B5R0.4 CO[P@@](C)(=O)Cl D95174 [0,1,0,0,0,0|3,0,0]=4 59 B5R0.5 CC(=O)C(N)=S 93979 [0,1,0,0,0,0|0,1,0]=2 60 B5R0.5 CC(=O)[C@H](C)N D76571 [0,1,0,0,0,0|1,0,1]=3 61 B5R0.5 CC(=S)N(C)C 76921 [0,1,0,0,0,0|2,1,0]=4 62 B5R0.5 CN(C)C(=N)N 71417 [0,1,0,0,0,0|3,0,0]=4 63 B5R0.5 C[C@H](N)C(N)=O 25148 [0,1,0,0,0,0|1,0,1]=3 64 B5R0.5 C[C@H](O)C(=N)N 71516 [0,1,0,0,0,0|1,0,2]=4 65 B5R0.5 NC(=S)C(N)=S D78448 [0,1,0,0,0,0|1,2,0]=4 66 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,1,0,0,0,0|1,0,0]=2 67 B5R1.2 C=C1COC1 P17999 [0,0,0,1,0,0|1,0,2]=4 68 B2R0.1 CNC T70981 [2,0,0,0,0,0|1,0,1]=4 69 B2R0.1 CNN C10129 [2,0,0,0,0,0|2,0,0]=4 70 B2R0.1 CSC D78287 [2,0,0,0,0,0|1,0,1]=4 71 B4R0.2 C=C\C=C/C T71862 [1,1,0,0,0,0|1,0,0]=3 72 B4R0.2 N\C=C\C=O W10858 [1,1,0,0,0,0|0,0,1]=3 73 B4R0.3 CP(C)(C)=O F20530 [1,1,0,0,0,0|1,0,1]=4 74 B4R0.3 CS(=O)(=O)[O-] D91356 [1,1,0,0,0,0|1,0,0]=3 75 B4R0.3 CS(C)(=N)=O W15490 [1,1,0,0,0,0|1,0,1]=4 76 B4R0.3 O=S(=O)([O-])[O-] AC2541 [1,1,0,0,0,0|2,0,0]=4 77 B4R0.3 O=S(=O)([O-])[O-] AC2638 [1,1,0,0,0,0|2,0,0]=4 78 B6R0.1 C=C=CC(=O)OC F20885 [0,2,0,0,0,0|1,0,0]=3 79 B6R0.1 CCNC(=O)CO 79517 [0,2,0,0,0,0|0,0,2]=4 80 B6R0.1 CNC(=O)CCN C75423 [0,2,0,0,0,0|1,0,1]=4 81 B6R0.1 CNC(=O)CCO AC6610 [0,2,0,0,0,0|0,0,2]=4 82 B6R0.1 CNC(=O)CCS A11187 [0,2,0,0,0,0|0,1,1]=4 83 B6R0.1 COC(=O)C#CI E72701 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.1 COC(=O)OCCl R10013 [0,2,0,0,0,0|1,0,1]=4 85 B6R0.1 COC(=O)\C=C\I C10406 [0,2,0,0,0,0|1,0,0]=3 86 B6R0.1 NNC(=O)CCO C77491 [0,2,0,0,0,0|2,0,0]=4 87 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,2,0,0,0,0|0,0,0]=2 88 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,2,0,0,0,0|0,0,1]=3 89 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,2,0,0,0,0|0,0,1]=3 90 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,2,0,0,0,0|0,0,1]=3 91 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,2,0,0,0,0|0,0,1]=3 92 B6R0.2 CC(C)CC(N)=O C75541 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.2 CC(C)NC(N)=O 44261 [0,2,0,0,0,0|1,0,1]=4 94 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,2,0,0,0,0|0,0,2]=4 95 B6R0.2 NC(=O)CC(=O)O F20599 [0,2,0,0,0,0|1,0,0]=3 96 B6R0.3 C=C(CBr)C(=O)O 74879 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,2,0,0,0,0|1,0,1]=4 98 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,2,0,0,0,0|2,0,0]=4 99 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,2,0,0,0,0|2,0,0]=4 100 B6R0.3 CC(C)C(=O)CCl D94573 [0,2,0,0,0,0|1,0,1]=4 101 B6R0.3 CCN(C)C(C)=O F19909 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,2,0,0,0,0|1,0,1]=4 104 B6R0.3 CN(C)C(=O)CN FD21613 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,2,0,0,0,0|1,0,1]=4 108 B6R0.3 COC(=O)N(C)C D93880 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,2,0,0,0,0|1,0,1]=4 111 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,2,0,0,0,0|0,0,2]=4 112 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,2,0,0,0,0|0,0,2]=4 114 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,2,0,0,0,0|0,0,2]=4 115 B6R0.3 C\C=C(\C)B(O)O A50050 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,2,0,0,0,0|1,0,1]=4 117 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,2,0,0,0,0|1,0,1]=4 118 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,2,0,0,0,0|0,0,2]=4 119 B6R0.3 NNC(=O)C(F)F A10612 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,2,0,0,0,0|1,0,1]=4 121 B6R0.3 O=C(CBr)C(Br)Br F16018 [0,2,0,0,0,0|1,0,1]=4 122 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,2,0,0,0,0|1,0,1]=4 124 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,2,0,0,0,0|0,0,2]=4 125 B6R0.4 C#CCNC(C)=O 78861 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.4 C=CCCC(=O)Cl F16765 [0,2,0,0,0,0|2,0,0]=4 127 B6R0.4 CC(=O)CCC=O P17049 [0,2,0,0,0,0|0,0,0]=2 128 B6R0.4 CC(=O)CCCBr 25631 [0,2,0,0,0,0|1,0,1]=4 129 B6R0.4 CC(=O)OCCN W11955 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.4 CC(C)CCC=O 31143 [0,2,0,0,0,0|1,0,1]=4 131 B6R0.4 COC=CC(=O)O D97266 [0,2,0,0,0,0|1,0,1]=4 132 B6R0.4 O=C(O)\C=C\CCl 11303 [0,2,0,0,0,0|2,0,0]=4 133 B6R0.8 CC(C)(C=O)CCl C90225 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.9 O=CC(C=O)C=O 25510 [0,2,0,0,0,0|0,0,2]=4 135 B6R0.7 CC(=O)C(C)(C)N 71804 [0,2,0,0,0,0|1,0,1]=4 136 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,2,0,0,0,0|1,0,1]=4 137 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,2,0,0,0,0|1,0,1]=4 138 B6R0.7 CC(C)(S)C(=O)O F17054 [0,2,0,0,0,0|0,1,1]=4 139 B6R1.2 CC1=CC=CN1 23756 [0,1,0,1,0,0|2,0,0]=4 140 B6R1.2 CC1=CNC=C1 59365 [0,1,0,1,0,0|2,0,0]=4 141 B6R1.2 CC1=CNN=C1 AT22811 [0,1,0,1,0,0|2,0,0]=4 142 B6R1.2 CC1=CNN=N1 27289 [0,1,0,1,0,0|2,0,0]=4 143 B6R1.2 CC1=COC=C1 W18310 [0,1,0,1,0,0|1,0,1]=4 144 B6R1.2 CC1=NNN=C1 D94600 [0,1,0,1,0,0|2,0,0]=4 145 B6R1.2 CC1=NOC=C1 35767 [0,1,0,1,0,0|1,0,1]=4 146 B6R1.2 IC1=COCC1 P19286 [0,1,0,1,0,0|1,0,1]=4 147 B6R1.2 O=C1C=CCN1 AC1277 [0,1,0,1,0,0|1,0,0]=3 148 B6R1.2 O=C1CNCN1 25530 [0,1,0,1,0,0|1,0,1]=4 149 B6R1.3 O=CCC1CC1 P10743 [0,1,0,1,0,0|1,0,1]=4 150 B6R1.5 CC1CC(=O)C1 P12177 [0,1,0,1,0,0|1,0,1]=4 151 B6R1.5 CN1CC(=O)C1 P15929 [0,1,0,1,0,0|1,0,1]=4 152 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,1,0,1,0,0|0,0,2]=4 153 B6R1.5 O=C1CC(O)C1 P12929 [0,1,0,1,0,0|0,0,2]=4 154 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,1,0,1,0,0|0,0,2]=4 155 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,1,0,1,0,0|0,0,2]=4 156 B6R1.4 C[C@@H]1OCC1=O P16003 [0,1,0,1,0,0|0,0,2]=4 157 B6R1.4 C[C@H]1CCC1=O W18267 [0,1,0,1,0,0|1,0,1]=4 158 B6R1.4 C[C@H]1CNC1=O P20594 [0,1,0,1,0,0|1,0,1]=4 159 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,1,0,1,0,0|1,0,1]=4 160 B6R1.6 O=CC1COC1 84841 [0,1,0,1,0,0|0,0,2]=4