0 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.2 CC(C)CC(N)=O C75541 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.2 CC(C)NC(N)=O 44261 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.2 NC(=O)CC(=O)O F20599 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.1 C=C(C)CON F31248 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.1 C=CC[C@H](C)O 71459 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.1 C=CC[C@H](C)O A12634 [1,0,0,0,0,0|1,0,2]=4 12 B5R0.1 CCOC(N)=S A11227 [1,0,0,0,0,0|1,1,1]=4 13 B5R0.1 CN(C)CC=O D88083 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 CNCC(=O)[O-] F20742 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 O=C(O)\C=C\Br AC1121 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 O=C(O)\C=C\I W15430 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.2 CC(C)NC(=O)CBr A12824 [0,1,0,0,0,0|1,0,2]=4 18 B7R0.2 CC(C)NC(=O)CI A11046 [0,1,0,0,0,0|1,0,2]=4 19 B7R0.2 CC(C)OC(=O)CN FD21588 [0,1,0,0,0,0|0,0,2]=3 20 B7R0.2 CC(C)OC(=O)NN A11099 [0,1,0,0,0,0|1,0,2]=4 21 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,1,0,0,0,0|1,0,2]=4 22 B7R0.2 COC(=O)CC(=N)N AC2408 [0,1,0,0,0,0|3,0,0]=4 23 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,1,0,0,0,0|2,0,1]=4 24 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,1,0,0,0,0|1,0,1]=3 26 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,1,0,0,0,0|2,0,0]=3 27 B7R1.2 C=C1CCC(=O)O1 T71516 [0,0,0,1,0,0|0,0,0]=1 28 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,0,0,1,0,0|2,0,0]=3 29 B7R1.2 CC1=CC=C(Br)O1 C71939 [0,0,0,1,0,0|1,0,1]=3 30 B7R1.2 CC1=CN(C)C=N1 11615 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.2 CC1=CN=C(N)O1 80158 [0,0,0,1,0,0|2,0,0]=3 32 B7R1.2 CC1=CN=C(N)S1 C13827 [0,0,0,1,0,0|2,1,0]=4 33 B7R1.2 CC1=CNC(=O)N1 O11257 [0,0,0,1,0,0|2,0,0]=3 34 B7R1.2 CC1=CNC(=O)S1 C90545 [0,0,0,1,0,0|1,1,0]=3 35 B7R1.2 CC1=COC(Br)=N1 S10976 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.2 CC1=COC(S)=N1 W16843 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.2 CC1=CSC(Br)=C1 C15930 [0,0,0,1,0,0|2,1,0]=4 38 B7R1.2 CC1=CSC(C)=C1 O10605 [0,0,0,1,0,0|1,1,0]=3 39 B7R1.2 CC1=CSC(I)=N1 W17362 [0,0,0,1,0,0|2,1,0]=4 40 B7R1.2 CC1=NC(=O)NN1 79696 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.2 CC1=NC=C(Br)S1 29668 [0,0,0,1,0,0|2,1,0]=4 42 B7R1.2 CC1=NC=C(N)S1 80222 [0,0,0,1,0,0|2,1,0]=4 43 B7R1.2 CC1=NN=C(C)C1 N10051 [0,0,0,1,0,0|3,0,0]=4 44 B7R1.2 CC1=NN=C(N)O1 71460 [0,0,0,1,0,0|3,0,0]=4 45 B7R1.2 CC1=NN=C(S)O1 F19936 [0,0,0,1,0,0|2,1,0]=4 46 B7R1.2 CN1CCC(=O)C1 64220 [0,0,0,1,0,0|2,0,1]=4 47 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,0,0,1,0,0|0,0,2]=3 48 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,0,0,1,0,0|1,0,2]=4 49 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,0,0,1,0,0|1,0,2]=4 50 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,0,0,1,0,0|1,0,2]=4 51 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,0,0,1,0,0|1,0,2]=4 52 B7R1.2 NC1=CC(=O)CC1 90005 [0,0,0,1,0,0|2,0,0]=3 53 B7R1.2 NC1=NC(=O)CO1 C73385 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,0,0,1,0,0|2,0,0]=3 55 B7R1.2 O=C1C=C(Br)CO1 W10959 [0,0,0,1,0,0|3,0,0]=4 56 B7R1.2 O=C1C=C(I)CC1 A12694 [0,0,0,1,0,0|2,0,0]=3 57 B7R1.2 O=C1C=C(O)CO1 F21287 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [0,0,0,1,0,0|1,0,2]=4 59 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [0,0,0,1,0,0|1,0,2]=4 60 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,0,0,1,0,0|2,0,1]=4 61 B7R1.2 O=C1CNC(=O)C1 76756 [0,0,0,1,0,0|3,0,0]=4 62 B7R1.2 O=C1COC(=O)N1 F20602 [0,0,0,1,0,0|3,0,0]=4 63 B7R1.16 CC1(C)CC(=O)C1 P13045 [0,0,0,1,0,0|1,0,2]=4 64 B7R1.16 CC1(C)CC(=O)N1 D72853 [0,0,0,1,0,0|1,0,2]=4 65 B7R1.16 CC1(N)CC(=O)C1 P17533 [0,0,0,1,0,0|2,0,1]=4 66 B5R0.5 CC(=O)C(N)=S 93979 [0,0,0,0,1,0|2,0,0]=3 67 B5R0.5 CC(=O)[C@H](C)N D76571 [0,0,0,0,1,0|1,0,1]=3 68 B5R0.5 CC(=S)N(C)C 76921 [0,0,0,0,1,0|1,1,1]=4 69 B5R0.5 C[C@H](N)C(N)=O 25148 [0,0,0,0,1,0|2,0,1]=4 70 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,0,0,0,1,0|3,0,0]=4 71 B7R0.6 CC(=O)NNC(C)C F19849 [0,0,0,0,0,1|1,0,2]=4 72 B7R0.6 CC(=O)ON=C(C)C F19954 [0,0,0,0,0,1|0,0,1]=2 73 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,1|2,0,1]=4 74 B4R0.1 C=C[C@H](C)N 81150 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.1 C=C[C@H](C)N C77628 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.1 C=C[C@H](C)N N11410 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.1 C\C=C(\C)Br D93160 [2,0,0,0,0,0|1,0,0]=3 78 B4R0.2 C=C\C=C/C T71862 [2,0,0,0,0,0|1,0,0]=3 79 B4R0.2 CCONC AT14498 [2,0,0,0,0,0|1,0,1]=4 80 B4R0.2 N\C=C\C=O W10858 [2,0,0,0,0,0|2,0,0]=4 81 B6R0.1 C=C=CC(=O)OC F20885 [1,1,0,0,0,0|1,0,1]=4 82 B6R0.1 CCNC(=O)CO 79517 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.1 COC(=O)OCCl R10013 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.1 COC(=O)\C=C\I C10406 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.3 C=C[C@H](C)C(=O)O T72590 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.3 C=C[C@H](N)C(=O)O 33352 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.3 C=C[C@H](N)C(=O)O 39549 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.3 CCN(C)C(C)=O F19909 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.4 C=C(C)CCCBr 71968 [1,1,0,0,0,0|1,0,1]=4 90 B6R0.4 C=CCCC(=O)Cl F16765 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.4 CC(=O)CCC=O P17049 [1,1,0,0,0,0|1,0,1]=4 92 B6R0.4 CC(=O)CCCBr 25631 [1,1,0,0,0,0|1,0,1]=4 93 B6R0.4 CC(=O)OCCN W11955 [1,1,0,0,0,0|0,0,1]=3 94 B6R0.4 CCOCC(=O)O D73862 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.4 COC=CC(=O)O D97266 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.4 NC(=O)OCCO A11395 [1,1,0,0,0,0|1,0,1]=4 97 B6R0.4 O=C(O)\C=C\CCl 11303 [1,1,0,0,0,0|2,0,0]=4 98 B6R0.7 CC(=O)C(C)(C)N 71804 [0,1,0,0,1,0|0,0,2]=4 99 B8R0.9 CC(=O)NNC(=O)CCl A12492 [0,1,0,0,0,1|2,0,0]=4 100 B8R0.23 C=C(C)C[C@H](N)C(=O)O FD21883 [0,1,0,0,0,1|2,0,0]=4 101 B8R0.23 CC(=O)C(=O)OC(C)C C11673 [0,1,0,0,0,1|0,0,2]=4 102 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,1,0,0,0,1|2,0,0]=4 103 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,1,0,0,0,1|1,0,0]=3 104 B8R0.29 CC(=O)ONC(C)(C)C 77604 [0,1,0,0,0,1|0,0,2]=4 105 B8R0.2 COC(=O)[C@@H](N)C(C)=O C75090 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,2,0,0,0,0|2,0,0]=4 107 B8R0.5 COCC(=O)OC(C)C C11794 [0,2,0,0,0,0|0,0,2]=4 108 B8R0.34 C#CC(C)(C)OC(C)=O A10037 [0,2,0,0,0,0|0,0,2]=4 109 B8R0.18 CC(=O)C(=NO)C(C)=O F17532 [0,2,0,0,0,0|2,0,0]=4 110 B6R1.2 BrC1=NC=CO1 N12756 [1,0,0,1,0,0|2,0,0]=4 111 B6R1.2 C=C1CCNC1 F13598 [1,0,0,1,0,0|2,0,0]=4 112 B6R1.2 CC1=CC=CN1 23756 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.2 CC1=CNC=C1 59365 [1,0,0,1,0,0|2,0,0]=4 114 B6R1.2 CC1=COC=C1 W18310 [1,0,0,1,0,0|1,0,1]=4 115 B6R1.2 IC1=NC=CO1 38371 [1,0,0,1,0,0|2,0,0]=4 116 B6R1.2 O=C1C=CCN1 AC1277 [1,0,0,1,0,0|2,0,0]=4 117 B6R1.5 CC1CC(=O)C1 P12177 [1,0,0,1,0,0|1,0,1]=4 118 B6R1.5 CN1CC(=O)C1 P15929 [1,0,0,1,0,0|2,0,0]=4 119 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [1,0,0,1,0,0|0,0,1]=3 120 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,1,0|1,0,1]=4 121 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,1,0|0,0,2]=4 122 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,1,0|1,0,1]=4 123 B8R1.3 CC1=CC=C(C)N=N1 S11370 [0,0,0,1,0,1|2,0,0]=4 124 B8R1.3 O=C1CCC(=O)OC1 P20160 [0,0,0,1,0,1|1,0,0]=3 125 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [0,0,0,1,0,1|1,0,1]=4 126 B8R1.23 CC(=O)N1CC(=O)C1 D96529 [0,0,0,1,0,1|2,0,0]=4 127 B8R1.51 CC1(C)COC(=O)C1 82056 [0,0,0,1,0,1|0,0,2]=4 128 B8R1.1 C=C[C@@H]1CCC(=O)N1 N10616 [0,1,0,1,0,0|1,0,1]=4 129 B8R1.1 CC1=CC=C(C=O)N1 29847 [0,1,0,1,0,0|1,0,1]=4 130 B8R1.1 CC1=CC=C(CN)S1 71266 [0,1,0,1,0,0|1,1,0]=4 131 B8R1.1 CC1=CC=C(CO)S1 W10513 [0,1,0,1,0,0|1,1,0]=4 132 B8R1.1 CC1=CN=C(C=O)S1 25174 [0,1,0,1,0,0|1,1,0]=4 133 B8R1.1 CC1=CN=C(CO)N1 P16461 [0,1,0,1,0,0|2,0,0]=4 134 B8R1.1 CC1=CN=C(CO)S1 C73831 [0,1,0,1,0,0|1,1,0]=4 135 B8R1.1 CC1=CNC(C=O)=C1 D84258 [0,1,0,1,0,0|2,0,0]=4 136 B8R1.1 CC1=CNC(C=O)=N1 23109 [0,1,0,1,0,0|2,0,0]=4 137 B8R1.1 CC1=COC(C=O)=N1 P10997 [0,1,0,1,0,0|2,0,0]=4 138 B8R1.1 CC1=CSC(CCl)=N1 W16105 [0,1,0,1,0,0|1,1,0]=4 139 B8R1.1 CC1=CSC(CO)=N1 78422 [0,1,0,1,0,0|1,1,0]=4 140 B8R1.1 CC1=NC(CBr)=CS1 C76311 [0,1,0,1,0,0|1,1,0]=4 141 B8R1.1 CC1=NC(CO)=CN1 22905 [0,1,0,1,0,0|2,0,0]=4 142 B8R1.1 CC1=NC=C(C=O)O1 C10143 [0,1,0,1,0,0|1,0,1]=4 143 B8R1.1 CC1=NC=C(CBr)S1 F16665 [0,1,0,1,0,0|1,1,0]=4 144 B8R1.1 CC1=NC=C(CN)S1 72160 [0,1,0,1,0,0|1,1,0]=4 145 B8R1.1 CC1=NC=C(CN)S1 F14010 [0,1,0,1,0,0|1,1,0]=4 146 B8R1.1 CCC1=CC=C(C)O1 A12137 [0,1,0,1,0,0|1,0,0]=3 147 B8R1.1 COC1=CC(=O)CC1 63697 [0,1,0,1,0,0|1,0,1]=4 148 B8R1.1 O=C1CC[C@H](CI)O1 AB22632 [0,1,0,1,0,0|0,0,2]=4 149 B8R1.1 O=C1CC[C@H](CO)O1 80970 [0,1,0,1,0,0|0,0,2]=4 150 B8R1.4 C=C1CCCC(=O)O1 D93802 [0,1,0,1,0,0|0,0,0]=2 151 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,1,0,1,0,0|1,0,1]=4 152 B8R1.4 CC1=CN=NC(=O)C1 78530 [0,1,0,1,0,0|2,0,0]=4 153 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,1,0,1,0,0|0,0,2]=4 154 B8R1.4 NC1=CC(=O)COC1 P18321 [0,1,0,1,0,0|2,0,0]=4 155 B8R1.4 O=C1CNCC(=O)C1 91786 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.4 O=C1COCC(=O)N1 AR2999 [0,1,0,1,0,0|2,0,0]=4 157 B8R1.4 O=C1[CH-]C(=O)COC1 I11592 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.18 CC1=C(C)OC(N)=N1 F16841 [0,1,0,1,0,0|2,0,0]=4 159 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [0,1,0,1,0,0|1,0,1]=4 160 B8R1.18 CC1=CC(Br)=C(C)S1 AT16738 [0,1,0,1,0,0|1,1,0]=4 161 B8R1.18 CC1=CC(C)=C(C)S1 T71950 [0,1,0,1,0,0|1,1,0]=4 162 B8R1.18 CC1=CC(N)=C(C)S1 86689 [0,1,0,1,0,0|1,1,0]=4 163 B8R1.18 CC1=C[C@@H](O)OC1=O C77517 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.18 CC1=C[C@H](Cl)OC1=O F17135 [0,1,0,1,0,0|1,0,1]=4 165 B8R1.18 CC1=NC(Br)=C(C)S1 C77077 [0,1,0,1,0,0|1,1,0]=4 166 B8R1.18 CC1=NC(C)=C(Br)S1 C15490 [0,1,0,1,0,0|1,1,0]=4 167 B8R1.18 CN1CC(=O)OC1=O Y11634 [0,1,0,1,0,0|1,0,0]=3 168 B8R1.18 N[C@H]1CC(=O)OC1=O 51906 [0,1,0,1,0,0|1,0,0]=3 169 B8R1.18 N[C@H]1CC(=O)OC1=O 51907 [0,1,0,1,0,0|1,0,0]=3 170 B8R1.34 CC(=O)OC1CNC1 C72427 [0,1,0,1,0,0|0,0,2]=4 171 B8R1.34 CC(=O)OC1CNC1 C76369 [0,1,0,1,0,0|0,0,2]=4 172 B8R1.50 CC1=CSC(C)=C1N AT16742 [0,1,0,1,0,0|1,1,0]=4 173 B8R1.50 CN1C(=O)CCC1=O D70368 [0,1,0,1,0,0|2,0,0]=4 174 B8R1.50 NN1C(=O)CCC1=O T70071 [0,1,0,1,0,0|2,0,0]=4 175 B8R0.28 CC(=O)OCCC(=O)O C77559 [0,0,0,0,0,2|2,0,0]=4