0 B6R0.1 CCNC(=O)CO 79517 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.1 CCO[C@@H](C)CO 91003 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 C=C(C)CON F31248 [1,0,0,0,0,0|2,0,1]=4 3 B5R0.1 CCC[C@H](C)N P14575 [1,0,0,0,0,0|1,0,2]=4 4 B5R0.1 CCC[C@H](C)N Y10887 [1,0,0,0,0,0|1,0,2]=4 5 B5R0.1 CCOC(N)=S A11227 [1,0,0,0,0,0|2,1,0]=4 6 B5R0.1 CNCC(=O)[O-] F20742 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 C\C(I)=C/CI AC8880 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.1 C\C(I)=C\CI AC3855 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.1 O=C(O)\C=C\Br AC1121 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 O=C(O)\C=C\I W15430 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.2 NC\C=C\CN E70437 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.2 O=CCCCO 55817 [1,0,0,0,0,0|1,0,2]=4 13 B5R0.3 CCC(=O)CN S11993 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.3 CC[C@H](C)CN 88665 [1,0,0,0,0,0|1,0,2]=4 15 B7R0.2 CC(C)CN(C)N=O D93466 [0,1,0,0,0,0|2,0,1]=4 16 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,1,0,0,0,0|2,0,1]=4 17 B7R0.3 C=CC(=O)NCCC AB9941 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.5 CCC[C@H](O)C(=O)O 77792 [0,1,0,0,0,0|1,0,2]=4 19 B7R0.5 CCOC(=O)C(=N)N W18562 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.7 C=C=CC(=O)OCC T71774 [0,1,0,0,0,0|3,0,0]=4 21 B7R1.1 BrCC1=CCCC1 37275 [0,0,0,1,0,0|1,0,1]=3 22 B7R1.1 C=CC1CCCC1 T72385 [0,0,0,1,0,0|1,0,2]=4 23 B7R1.1 COC1=CCCC1 D93350 [0,0,0,1,0,0|2,0,0]=3 24 B7R1.1 O=CC1=CC=C[Se]1 T72165 [0,0,0,1,0,0|1,0,2]=4 25 B7R1.1 O=CC1=CC=NS1 62852 [0,0,0,1,0,0|2,0,1]=4 26 B7R1.1 O=CC1=CCC=C1 77835 [0,0,0,1,0,0|0,0,2]=3 27 B7R1.1 O=CC1=CCCC1 26227 [0,0,0,1,0,0|0,0,0]=1 28 B7R1.1 O=CC1=CCCO1 D79895 [0,0,0,1,0,0|1,0,0]=2 29 B7R1.1 O=CC1=CN=CO1 39069 [0,0,0,1,0,0|2,0,1]=4 30 B7R1.1 O=CC1=CNN=N1 F13257 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.1 O=CC1=CON=C1 95893 [0,0,0,1,0,0|2,0,1]=4 32 B7R1.1 O=CC1=NOC=C1 P10400 [0,0,0,1,0,0|2,0,1]=4 33 B7R1.2 CC1=CN(C)C=N1 11615 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.2 CC1=CN(C)N=N1 O10352 [0,0,0,1,0,0|3,0,0]=4 35 B7R1.2 CC1=CSC(Br)=C1 C15930 [0,0,0,1,0,0|1,1,1]=4 36 B7R1.2 CC1=CSC(C)=C1 O10605 [0,0,0,1,0,0|0,1,1]=3 37 B7R1.2 CN1C=C(O)C=N1 W16286 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.2 CN1C=CC(N)=C1 O10425 [0,0,0,1,0,0|3,0,0]=4 39 B7R1.2 CN1C=N[N+](C)=C1 T70137 [0,0,0,1,0,0|3,0,0]=4 40 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.3 BrC1=CCCNC1 D97153 [0,0,0,1,0,0|2,0,1]=4 42 B7R1.3 CC1=CCNCC1 A11257 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.3 O=C1C=CCCN1 88830 [0,0,0,1,0,0|3,0,0]=4 44 B7R1.4 BrC1=C(Br)CCC1 79351 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.4 CC1=C(C)NC=C1 F20873 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.4 CC1=C(N)ON=C1 C74807 [0,0,0,1,0,0|3,0,0]=4 47 B7R1.4 CC1=CCOC1=O T72100 [0,0,0,1,0,0|1,0,0]=2 48 B7R1.4 CC1=CNN=C1N 52526 [0,0,0,1,0,0|3,0,0]=4 49 B7R1.4 CC1=CON=C1N 72247 [0,0,0,1,0,0|3,0,0]=4 50 B7R1.4 CC1=CSC=C1N P10841 [0,0,0,1,0,0|2,0,1]=4 51 B7R1.4 CN1C=CNC1=O F12570 [0,0,0,1,0,0|2,0,1]=4 52 B7R1.4 CN1CCNC1=O 81682 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.4 O[C@H]1CCC=C1Br D79898 [0,0,0,1,0,0|1,0,2]=4 54 B4R0.1 CC[C@H](C)N 74047 [2,0,0,0,0,0|1,0,1]=4 55 B4R0.1 C\C=C(\C)Br D93160 [2,0,0,0,0,0|1,0,0]=3 56 B4R0.1 NCC(=O)O A10882 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 NCC(=O)O T72551 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 O=C([O-])C[O-] 47204 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.2 C=C\C=C/C T71862 [2,0,0,0,0,0|0,0,1]=3 60 B4R0.2 CCONC AT14498 [2,0,0,0,0,0|2,0,0]=4 61 B4R0.2 N\C=C\C=O W10858 [2,0,0,0,0,0|1,0,0]=3 62 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [1,1,0,0,0,0|0,0,1]=3 63 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [1,1,0,0,0,0|0,0,1]=3 64 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [1,1,0,0,0,0|0,0,1]=3 65 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [1,1,0,0,0,0|0,0,1]=3 66 B6R0.2 CC(C)CC(N)=O C75541 [1,1,0,0,0,0|1,0,1]=4 67 B6R0.2 CC(C)NC(N)=O 44261 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.2 C[C@H](O)CC(=O)O C10552 [1,1,0,0,0,0|1,0,1]=4 69 B6R0.3 C=C(CBr)C(=O)O 74879 [1,1,0,0,0,0|2,0,0]=4 70 B6R0.3 CCN(C)C(C)=O F19909 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.3 CC[C@H](C)C(=O)O 88659 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.3 CC[C@H](N)C(N)=O I10243 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.4 C#CCNC(C)=O 78861 [1,1,0,0,0,0|1,0,1]=4 74 B6R0.4 C=C(C)CCCBr 71968 [1,1,0,0,0,0|0,0,1]=3 75 B6R0.4 CC(=O)CCC=O P17049 [1,1,0,0,0,0|0,0,2]=4 76 B6R0.4 CC(=O)CCCBr 25631 [1,1,0,0,0,0|0,0,1]=3 77 B6R0.4 CC(=O)OCCN W11955 [1,1,0,0,0,0|1,0,0]=3 78 B6R0.4 CCOCC(=O)O D73862 [1,1,0,0,0,0|1,0,1]=4 79 B6R0.4 COC=CC(=O)O D97266 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.4 NC(=O)OCCO A11395 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.4 NCCCC(N)=O C72206 [1,1,0,0,0,0|1,0,1]=4 82 B6R0.4 O=C(O)\C=C\CCl 11303 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.6 CC\C=C/CCI 98107 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.8 CC(C)(C=O)CCl C90225 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.2 COC(=O)[C@@H](C)C(=O)O C74590 [0,2,0,0,0,0|1,0,1]=4 86 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,2,0,0,0,0|1,0,1]=4 87 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [0,2,0,0,0,0|0,0,2]=4 88 B8R0.5 CCC\C(C)=C\C(=O)O A11778 [0,2,0,0,0,0|0,0,1]=3 89 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.16 CN(C)\C=C(/C#N)C=O 81460 [0,2,0,0,0,0|1,0,1]=4 91 B8R0.23 C=C(CC(C)C)C(C)=O H11904 [0,2,0,0,0,0|0,0,2]=4 92 B8R0.23 CC(=O)C(=O)OC(C)C C11673 [0,2,0,0,0,0|2,0,0]=4 93 B8R0.1 CCOC(=O)CCC=O AB9300 [0,2,0,0,0,0|2,0,0]=4 94 B8R0.3 CCCC(=O)C(=O)OC T72754 [0,2,0,0,0,0|1,0,1]=4 95 B8R0.25 CCCCC(C)(C)C=O D93253 [0,2,0,0,0,0|0,0,2]=4 96 B8R0.12 CCOC(C)(C)C(N)=O Y13484 [0,2,0,0,0,0|1,0,1]=4 97 B8R0.15 CCC[C@@H](CO)C(=O)O 62408 [0,2,0,0,0,0|0,0,2]=4 98 B8R0.15 CCC[C@H](CC)C(=O)O F19344 [0,2,0,0,0,0|0,0,2]=4 99 B8R0.13 CCC(=O)C(C)(C)C=O 31867 [0,2,0,0,0,0|0,0,1]=3 100 B8R0.13 COC(=O)C(C)(C)C=O C72545 [0,2,0,0,0,0|1,0,1]=4 101 B6R1.2 C=C1CCNC1 F13598 [1,0,0,1,0,0|1,0,1]=4 102 B6R1.2 CC1=CNC=C1 59365 [1,0,0,1,0,0|1,0,1]=4 103 B6R1.2 CC1=CNN=C1 AT22811 [1,0,0,1,0,0|2,0,0]=4 104 B6R1.2 CC1=COC=C1 W18310 [1,0,0,1,0,0|1,0,1]=4 105 B6R1.2 IC1=COCC1 P19286 [1,0,0,1,0,0|2,0,0]=4 106 B6R1.2 O=C1C=CCN1 AC1277 [1,0,0,1,0,0|1,0,1]=4 107 B6R1.2 O=C1CNCN1 25530 [1,0,0,1,0,0|2,0,0]=4 108 B6R1.5 CC1CC(=O)C1 P12177 [1,0,0,1,0,0|0,0,1]=3 109 B6R1.5 CN1CC(=O)C1 P15929 [1,0,0,1,0,0|1,0,1]=4 110 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [1,0,0,1,0,0|1,0,0]=3 111 B6R1.5 O=C1CC(O)C1 P12929 [1,0,0,1,0,0|1,0,1]=4 112 B6R1.4 C[C@@H]1OCC1=O P16003 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.4 C[C@H]1CCC1=O W18267 [1,0,0,1,0,0|0,0,2]=4 114 B6R1.4 C[C@H]1CNC1=O P20594 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.1 CC1=CC(C=O)=CS1 P15425 [0,1,0,1,0,0|0,0,2]=4 116 B8R1.1 CC1=CC=C(C=O)N1 29847 [0,1,0,1,0,0|1,0,1]=4 117 B8R1.1 CC1=CC=C(CN)S1 71266 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.1 CC1=CC=C(CO)S1 W10513 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.1 CC1=CN=C(C=O)S1 25174 [0,1,0,1,0,0|1,0,1]=4 120 B8R1.1 CC1=CN=C(CO)N1 P16461 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.1 CC1=CN=C(CO)S1 C73831 [0,1,0,1,0,0|2,0,0]=4 122 B8R1.1 CC1=CNC(C=O)=C1 D84258 [0,1,0,1,0,0|0,0,2]=4 123 B8R1.1 CC1=CNC(C=O)=N1 23109 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.1 CC1=COC(C=O)=N1 P10997 [0,1,0,1,0,0|1,0,1]=4 125 B8R1.1 CC1=CSC(CCl)=N1 W16105 [0,1,0,1,0,0|1,1,0]=4 126 B8R1.1 CC1=CSC(CO)=N1 78422 [0,1,0,1,0,0|1,1,0]=4 127 B8R1.1 CC1=NC=C(C=O)O1 C10143 [0,1,0,1,0,0|1,0,1]=4 128 B8R1.1 CCC1=CC=C(C)O1 A12137 [0,1,0,1,0,0|1,0,0]=3 129 B8R1.1 CCN1C=C(O)C=N1 AT11883 [0,1,0,1,0,0|2,0,0]=4 130 B8R1.1 CN1C=C(CCl)C=N1 71934 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.1 CN1C=CC(C=O)=C1 AT16322 [0,1,0,1,0,0|0,0,2]=4 132 B8R1.1 CN1C=NC(C=O)=N1 D82935 [0,1,0,1,0,0|2,0,0]=4 133 B8R1.1 CNC1=CN(C)N=C1 S10801 [0,1,0,1,0,0|2,0,0]=4 134 B8R1.1 CNC1=CN(C)N=C1 W19310 [0,1,0,1,0,0|2,0,0]=4 135 B8R1.4 C=C1CCCC(=O)O1 D93802 [0,1,0,1,0,0|0,0,2]=4 136 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,1,0,1,0,0|1,0,1]=4 137 B8R1.4 CC1=CN=NC(=O)C1 78530 [0,1,0,1,0,0|2,0,0]=4 138 B8R1.4 CN1CCCC(=O)C1 S10664 [0,1,0,1,0,0|1,0,1]=4 139 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [0,1,0,1,0,0|1,0,1]=4 140 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [0,1,0,1,0,0|1,0,1]=4 141 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [0,1,0,1,0,0|1,0,1]=4 142 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [0,1,0,1,0,0|1,0,1]=4 143 B8R1.18 CC1=CC(C)=C(C)S1 T71950 [0,1,0,1,0,0|0,1,1]=4 144 B8R1.18 CC1=CN(C)N=C1Br P19396 [0,1,0,1,0,0|2,0,0]=4 145 B8R1.18 CC1=CN(C)N=C1I C72577 [0,1,0,1,0,0|2,0,0]=4 146 B8R1.18 CC1=CN(C)N=C1N 51246 [0,1,0,1,0,0|2,0,0]=4 147 B8R1.18 CC1=CN(C)N=C1N 98162 [0,1,0,1,0,0|2,0,0]=4 148 B8R1.18 CC1=C[C@@H](O)OC1=O C77517 [0,1,0,1,0,0|1,0,0]=3 149 B8R1.18 CC1=C[C@H](Cl)OC1=O F17135 [0,1,0,1,0,0|1,0,0]=3 150 B8R1.18 CN1C[C@@H](N)CC1=O P10878 [0,1,0,1,0,0|1,0,1]=4 151 B8R1.18 C[C@@H]1SC(N)=NC1=O D85819 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.53 CC1(C)CC(C=O)C1 93337 [0,1,0,1,0,0|0,0,2]=4 153 B8R1.2 BrCC1=CCCCC1 37274 [0,1,0,1,0,0|1,0,1]=4 154 B8R1.2 O=CN1CCCCC1 D77795 [0,1,0,1,0,0|1,0,1]=4 155 B8R1.2 O=C[C@@H]1CCCCN1 62054 [0,1,0,1,0,0|0,0,2]=4 156 B8R1.2 O=C[C@@H]1CCCCO1 79885 [0,1,0,1,0,0|0,0,2]=4 157 B8R1.2 O=C[C@@H]1COCCO1 D78647 [0,1,0,1,0,0|1,0,1]=4 158 B8R1.2 O=C[C@H]1CCCOC1 79874 [0,1,0,1,0,0|0,0,2]=4 159 B8R1.5 CC1=NCCN=C1C N13379 [0,1,0,1,0,0|2,0,0]=4 160 B8R1.5 C[C@@H]1OCCNC1=O AC4099 [0,1,0,1,0,0|1,0,1]=4 161 B8R1.5 C[C@H]1CCCCC1=O D77719 [0,1,0,1,0,0|0,0,2]=4 162 B8R1.5 C[C@H]1CCCOC1=O AB4082 [0,1,0,1,0,0|0,0,2]=4 163 B8R1.5 C[C@H]1COCCC1=O 27832 [0,1,0,1,0,0|0,0,2]=4 164 B8R1.5 C[C@H]1CSCCC1=O 70869 [0,1,0,1,0,0|0,0,2]=4 165 B8R1.50 CC1=C(Br)COC1=O W19136 [0,1,0,1,0,0|1,0,0]=3 166 B8R1.50 CC1=C(Br)N(C)C=N1 72894 [0,1,0,1,0,0|2,0,0]=4 167 B8R1.50 CC1=C(Br)N(C)N=C1 P13239 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.50 CC1=C(C)N(C)C=N1 F18314 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.50 CC1=CSC(C)=C1N AT16742 [0,1,0,1,0,0|0,1,1]=4 170 B8R1.50 CN1C(=O)CCC1=O D70368 [0,1,0,1,0,0|1,0,0]=3 171 B8R1.50 CN1CCN(C)C1=O D77693 [0,1,0,1,0,0|1,0,1]=4 172 B8R1.50 CN1CC[C@H](Br)C1=O C77641 [0,1,0,1,0,0|1,0,1]=4 173 B8R1.50 CN1CC[C@H](N)C1=O 51274 [0,1,0,1,0,0|1,0,1]=4 174 B8R1.50 NN1C(=O)CCC1=O T70071 [0,1,0,1,0,0|2,0,0]=4 175 B8R1.52 CC1(C=O)CCCC1 90941 [0,1,0,1,0,0|0,0,2]=4 176 B8R1.7 NC(=O)N1CCCC1 32811 [0,1,0,1,0,0|1,0,1]=4 177 B8R1.7 O=C(Cl)[C@@H]1CCCO1 P19141 [0,1,0,1,0,0|1,0,1]=4 178 B8R1.7 O=C(O)[C@@H]1CCCN1 D77952 [0,1,0,1,0,0|1,0,1]=4 179 B8R1.19 CC1(C)OCCC1=O P18857 [0,1,0,1,0,0|1,0,1]=4 180 B8R1.78 C[C@@]1(C(=O)O)CCO1 P18488 [0,1,0,1,0,0|1,0,1]=4 181 B8R1.6 CCCC1CC(=O)C1 D96728 [0,1,0,1,0,0|0,0,2]=4 182 B8R1.8 N#CC=C1CCCC1 20860 [0,1,0,1,0,0|1,0,1]=4 183 B8R1.8 O=CCC1CCCC1 F11683 [0,1,0,1,0,0|0,0,2]=4 184 B8R1.11 CC1=C(CCl)N=CO1 AC3323 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.11 CC1=C(CO)C=CO1 30727 [0,1,0,1,0,0|2,0,0]=4 186 B8R1.11 CC1=C(CO)N=CO1 AT18595 [0,1,0,1,0,0|2,0,0]=4 187 B8R1.11 CC1=C(CO)NN=C1 F52703 [0,1,0,1,0,0|2,0,0]=4 188 B8R1.11 CC1=CNN=C1CN P17767 [0,1,0,1,0,0|2,0,0]=4 189 B8R1.11 CC1=CON=C1C=O W10337 [0,1,0,1,0,0|2,0,0]=4 190 B8R1.11 CC1=CON=C1CN AT25740 [0,1,0,1,0,0|1,0,1]=4 191 B8R1.11 CC1=CSC=C1C=O P16095 [0,1,0,1,0,0|1,0,1]=4 192 B8R1.11 CC1=CSC=C1CO 57803 [0,1,0,1,0,0|1,1,0]=4 193 B8R1.11 CCC1=C(C)N=CS1 60935 [0,1,0,1,0,0|0,1,0]=3 194 B8R1.11 CCC1=CNN=C1C AC8755 [0,1,0,1,0,0|2,0,0]=4 195 B8R1.11 CCC1=NNC=C1Br 98406 [0,1,0,1,0,0|2,0,0]=4 196 B8R1.11 CN1N=NC=C1C=O 92411 [0,1,0,1,0,0|2,0,0]=4 197 B8R1.11 NC[C@H]1CCCC1=O 33703 [0,1,0,1,0,0|0,0,2]=4 198 B8R1.11 O=C1CCC=C1CO E70389 [0,1,0,1,0,0|0,0,0]=2 199 B8R1.11 O=C1CCC[C@@H]1CO C73905 [0,1,0,1,0,0|0,0,2]=4 200 B8R2.38 O=C1CCC2CC12 P19135 [0,0,0,2,0,0|0,0,2]=4