0 B5R0.3 C=C[C@H](C)ON F31247 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 CCC(=O)CN S11993 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CC[C@H](C)CN 88665 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.3 CN[C@@H](C)CO AC8719 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.3 CN[C@@H](C)CO C77593 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.3 CN[C@@H](C)CO D80042 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.3 CN[C@@H](C)CO D80344 [0,0,0,0,0,0|1,0,3]=4 7 B5R0.3 CN[C@@H](C)CO D82586 [0,0,0,0,0,0|1,0,3]=4 8 B5R0.3 COC(=S)NN Y13479 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.3 COC(=S)SC Y14680 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.3 CO[C@@H](C)CN 91001 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.3 CO[C@@H](C)CO 91002 [0,0,0,0,0,0|1,0,3]=4 12 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CC(=N)NN C74999 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 NNC(N)=O D77852 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.2 N\C=C\C=O W10858 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.1 C=C=CC(=O)OC F20885 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.1 COC(=O)\C=C\I C10406 [0,1,0,0,0,0|3,0,0]=4 27 B6R0.3 C=C(CBr)C(=O)O 74879 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,1,0,0,0,0|0,0,2]=3 29 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,1,0,0,0,0|0,0,2]=3 33 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 C\C=C(\C)B(O)O A50050 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.8 CC(C)(C=O)CCl C90225 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.9 C\N=C(/NC)SC 66736 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.9 O=CC(C=O)C=O 25510 [0,1,0,0,0,0|1,0,2]=4 44 B6R1.2 CC1=CC=CN1 23756 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.2 CC1=CNC=C1 59365 [0,0,0,1,0,0|1,0,1]=3 46 B6R1.2 CC1=CNN=C1 AT22811 [0,0,0,1,0,0|2,0,0]=3 47 B6R1.2 CC1=CNN=N1 27289 [0,0,0,1,0,0|3,0,0]=4 48 B6R1.2 CC1=COC=C1 W18310 [0,0,0,1,0,0|0,0,2]=3 49 B6R1.2 CC1=NNN=C1 D94600 [0,0,0,1,0,0|3,0,0]=4 50 B6R1.2 CC1=NOC=C1 35767 [0,0,0,1,0,0|1,0,2]=4 51 B6R1.2 CN1C=NN=C1 74688 [0,0,0,1,0,0|3,0,0]=4 52 B6R1.2 FC1=CNN=C1 89373 [0,0,0,1,0,0|3,0,0]=4 53 B6R1.2 IC1=COCC1 P19286 [0,0,0,1,0,0|1,0,2]=4 54 B6R1.2 NC1=CNC=C1 D82737 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 NC1=CON=C1 F14139 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 NC1=CSC=C1 D77326 [0,0,0,1,0,0|1,1,1]=4 57 B6R1.2 NC1=CSN=C1 83206 [0,0,0,1,0,0|2,1,0]=4 58 B6R1.2 NC1=CSN=C1 85313 [0,0,0,1,0,0|2,1,0]=4 59 B6R1.2 O=C1C=CCN1 AC1277 [0,0,0,1,0,0|3,0,0]=4 60 B6R1.2 OC1=CNN=C1 76131 [0,0,0,1,0,0|3,0,0]=4 61 B6R1.2 SC1=CSC=C1 79297 [0,0,0,1,0,0|1,1,1]=4 62 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,0,0|1,0,1]=3 63 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,0,0|0,0,2]=3 64 B6R1.4 C[C@H]1CNC1=O P20594 [0,0,0,1,0,0|1,0,2]=4 65 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,0,0|1,0,2]=4 66 B6R1.6 O=CC1COC1 84841 [0,0,0,1,0,0|1,0,2]=4 67 B3R0.1 C[Se][Se]C H10908 [2,0,0,0,0,0|2,0,0]=4 68 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|1,0,0]=3 69 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|1,0,0]=3 70 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|1,0,0]=3 71 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|1,0,0]=3 72 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.2 O=C([O-])[O-] AC2639 [2,0,0,0,0,0|2,0,0]=4 74 B3R0.2 O=C([O-])[O-] AC7869 [2,0,0,0,0,0|2,0,0]=4 75 B3R0.2 O=C([O-])[O-] F20746 [2,0,0,0,0,0|2,0,0]=4 76 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|1,0,0]=3 77 B3R0.2 [15NH2]C([15NH2])=O 41394 [2,0,0,0,0,0|2,0,0]=4 78 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [2,0,0,0,0,0|2,0,0]=4 79 B5R0.1 C=C(C)CON F31248 [1,1,0,0,0,0|0,0,2]=4 80 B5R0.1 CN(C)CC=O D88083 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.1 CNCC(=O)[O-] F20742 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.1 C\C(I)=C/CI AC8880 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.1 C\C(I)=C\CI AC3855 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.1 O=C(O)\C=C\Br AC1121 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.1 O=C(O)\C=C\I W15430 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.4 CO[P@@](C)(=O)Cl D95174 [1,1,0,0,0,0|2,0,0]=4 87 B5R0.5 CC(=O)C(N)=S 93979 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|0,0,1]=3 89 B5R0.5 CC(=S)N(C)C 76921 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.5 CN(C)C(=N)N 71417 [1,1,0,0,0,0|2,0,0]=4 91 B5R0.5 C[C@H](N)C(N)=O 25148 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.2 NC\C=C\CN E70437 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.2 O=CCCCO 55817 [1,1,0,0,0,0|0,0,2]=4 95 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,2,0,0,0,0|0,0,2]=4 96 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|1,0,0]=3 98 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.10 C=CC(=O)N(C)OC AT20366 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,2,0,0,0,0|0,0,2]=4 102 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,2,0,0,0,0|0,0,2]=4 103 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.15 CCN(CC)C(=O)Cl F20301 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,2,0,0,0,0|0,0,2]=4 108 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.15 CN[C@@H](CO)C(=O)O F11106 [0,2,0,0,0,0|1,0,1]=4 110 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,2,0,0,0,0|1,0,1]=4 111 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,2,0,0,0,0|0,0,2]=4 112 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,2,0,0,0,0|1,0,1]=4 115 B5R1.2 C=C1COC1 P17999 [1,0,0,1,0,0|0,0,2]=4 116 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|0,1,1]=4 117 B5R1.1 C1=C[Se]C=C1 A12389 [1,0,0,1,0,0|0,1,1]=4 118 B7R1.1 BrCC1=CCCC1 37275 [0,1,0,1,0,0|1,0,1]=4 119 B7R1.1 BrCC1=CON=C1 95088 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.1 CCC1=CNN=C1 72604 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.1 COC1=CCCC1 D93350 [0,1,0,1,0,0|1,0,1]=4 122 B7R1.1 COC1=CNN=C1 79311 [0,1,0,1,0,0|2,0,0]=4 123 B7R1.1 CSC1=CNN=C1 W10958 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.1 NCC1=CNC=C1 F12967 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.1 NCC1=CNN=C1 37585 [0,1,0,1,0,0|2,0,0]=4 126 B7R1.1 NCC1=CNN=C1 37586 [0,1,0,1,0,0|2,0,0]=4 127 B7R1.1 NCC1=CON=C1 55763 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.1 O=CC1=CC=C[Se]1 T72165 [0,1,0,1,0,0|0,0,2]=4 129 B7R1.1 O=CC1=CC=NS1 62852 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.1 O=CC1=CCC=C1 77835 [0,1,0,1,0,0|0,0,1]=3 131 B7R1.1 O=CC1=CCCC1 26227 [0,1,0,1,0,0|0,0,0]=2 132 B7R1.1 O=CC1=CCCO1 D79895 [0,1,0,1,0,0|0,0,0]=2 133 B7R1.1 O=CC1=CN=CO1 39069 [0,1,0,1,0,0|1,0,1]=4 134 B7R1.1 O=CC1=CNN=N1 F13257 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.1 O=CC1=CON=C1 95893 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.1 O=CC1=NOC=C1 P10400 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.1 OCC1=CON=C1 73633 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.1 OCC1=CSN=C1 83209 [0,1,0,1,0,0|1,1,0]=4 139 B7R1.2 C=C1CCC(=O)O1 T71516 [0,1,0,1,0,0|0,0,2]=4 140 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.2 CC1=CC=C(Br)O1 C71939 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.2 CC1=CN(C)C=N1 11615 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.2 CC1=CN(C)N=N1 O10352 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.2 CC1=CN=C(N)O1 80158 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.2 CC1=CN=C(N)S1 C13827 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.2 CC1=CNC(=O)N1 O11257 [0,1,0,1,0,0|1,0,0]=3 147 B7R1.2 CC1=CNC(=O)S1 C90545 [0,1,0,1,0,0|1,0,0]=3 148 B7R1.2 CC1=COC(Br)=N1 S10976 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.2 CC1=COC(S)=N1 W16843 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.2 CC1=CSC(Br)=C1 C15930 [0,1,0,1,0,0|0,1,1]=4 151 B7R1.2 CC1=CSC(C)=C1 O10605 [0,1,0,1,0,0|0,1,0]=3 152 B7R1.2 CC1=CSC(I)=N1 W17362 [0,1,0,1,0,0|1,1,0]=4 153 B7R1.2 CC1=NC(=O)NN1 79696 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.2 CC1=NC=C(Br)S1 29668 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.2 CC1=NC=C(N)S1 80222 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.2 CC1=NN=C(C)C1 N10051 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.2 CN1C=C(O)C=N1 W16286 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.2 CN1C=CC(N)=C1 O10425 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.2 CN1C=N[N+](C)=C1 T70137 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.2 CN1CCC(=O)C1 64220 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,1,0,1,0,0|0,0,2]=4 162 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,1,0,1,0,0|0,0,2]=4 164 B7R1.2 NC1=CC(=O)CC1 90005 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.2 NC1=NC(=O)CO1 C73385 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.2 O=C1C=C(I)CC1 A12694 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.2 O=C1CNC(=O)C1 76756 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.2 O=C1COC(=O)N1 F20602 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.3 CC1=CCNCC1 A11257 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.4 CC1=C(Br)C=NO1 F19689 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.4 CC1=C(C)NC=C1 F20873 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.4 CC1=C(C)NC=N1 SC3541 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.4 CC1=C(Cl)NC=N1 P16604 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.4 CC1=C(N)C=NO1 D82481 [0,1,0,1,0,0|1,0,1]=4 176 B7R1.4 CC1=C(N)N=CN1 31730 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.4 CC1=C(N)ON=C1 C74807 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.4 CC1=C(N)SC=N1 P18586 [0,1,0,1,0,0|1,1,0]=4 179 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|0,0,0]=2 180 B7R1.4 CC1=CNN=C1N 52526 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.4 CC1=CON=C1N 72247 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.4 CC1=CSC=C1N P10841 [0,1,0,1,0,0|0,1,1]=4 183 B7R1.4 CC1=NOC=C1N O11036 [0,1,0,1,0,0|1,0,1]=4 184 B7R1.4 CC1=NSC=C1Br 20343 [0,1,0,1,0,0|1,1,0]=4 185 B7R1.4 CC1=NSC=C1N 75880 [0,1,0,1,0,0|1,1,0]=4 186 B7R1.4 CN1C=CNC1=O F12570 [0,1,0,1,0,0|1,0,1]=4 187 B7R1.4 CN1CCNC1=O 81682 [0,1,0,1,0,0|1,0,1]=4 188 B7R1.6 N#CC=C1CCC1 P11568 [0,1,0,1,0,0|1,0,1]=4 189 B7R1.6 O=CCC1CCC1 55432 [0,1,0,1,0,0|0,0,2]=4 190 B7R1.8 CO[C@H]1CCC1=O P17941 [0,1,0,1,0,0|0,0,2]=4 191 B7R1.8 O=C1CC[C@@H]1CO P13853 [0,1,0,1,0,0|0,0,2]=4 192 B7R1.10 COC1CC(=O)C1 P12741 [0,1,0,1,0,0|1,0,1]=4 193 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,1,0,1,0,0|0,0,2]=4 194 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,1,0,1,0,0|0,0,2]=4 195 B7R1.18 NC(=O)C1CCC1 20365 [0,1,0,1,0,0|0,0,2]=4 196 B7R1.18 NC(=O)[C@@H]1CCN1 20741 [0,1,0,1,0,0|1,0,1]=4 197 B7R1.18 NC(=O)[C@@H]1CCN1 21273 [0,1,0,1,0,0|1,0,1]=4 198 B7R1.18 O=C(O)C1=CCC1 P16818 [0,1,0,1,0,0|0,0,0]=2 199 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [0,1,0,1,0,0|1,0,1]=4