0 B8R0.28 CC(=O)NCCC(C)C S10520 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.28 CC(C)=CCCC(=O)O F16793 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.28 CC(C)=CCNC(=N)N D81045 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.28 CN(C)\C=C\C=[N+](C)C AC1130 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.4 C\C=C/C=C/C(=O)O D86563 [1,0,0,0,0,0|1,0,0]=2 5 B9R0.1 COC(=O)\C=C\CN(C)C D70009 [0,1,0,0,0,0|1,0,1]=3 6 B9R1.35 CC(=O)C1=CN=C(Cl)S1 F13142 [0,0,0,1,0,0|3,0,0]=4 7 B9R1.35 CC(=O)C1=CNC(C)=C1 C75858 [0,0,0,1,0,0|1,0,1]=3 8 B9R1.35 CC(=O)C1=CSC(Br)=C1 25953 [0,0,0,1,0,0|2,0,1]=4 9 B9R1.35 CC(=O)C1=CSC(Br)=N1 51523 [0,0,0,1,0,0|3,0,0]=4 10 B9R1.35 CC(=O)C1=CSC(C)=N1 A12305 [0,0,0,1,0,0|2,0,0]=3 11 B9R1.35 CC(=O)C1=CSC(Cl)=C1 37629 [0,0,0,1,0,0|2,0,1]=4 12 B9R1.35 CC(=O)C1=CSC(N)=N1 35110 [0,0,0,1,0,0|3,0,0]=4 13 B9R1.35 CC(=O)C1=NC(Br)=CS1 C15281 [0,0,0,1,0,0|3,0,0]=4 14 B9R1.35 CC(=O)C1=NC(C)=CO1 36487 [0,0,0,1,0,0|2,0,0]=3 15 B9R1.35 CC(=O)C1=NC=C(Br)S1 P10802 [0,0,0,1,0,0|3,0,0]=4 16 B9R1.35 CC(=O)C1=NC=C(C)S1 78720 [0,0,0,1,0,0|2,0,0]=3 17 B9R1.35 CC(=O)C1=NC=C(Cl)S1 P10801 [0,0,0,1,0,0|3,0,0]=4 18 B9R1.35 CC(=O)C1=NN(C)C=C1 P10302 [0,0,0,1,0,0|2,0,0]=3 19 B9R1.35 CC(=O)C1=NNC(C)=C1 Y10230 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.35 CC(=O)C1=NOC(C)=C1 72215 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.35 CC(=O)N1C=CC(=O)N1 C76740 [0,0,0,1,0,0|3,0,0]=4 22 B9R1.35 CC(C)C1=NNC(=O)C1 W16000 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.35 CC1=CC(C(=O)O)=CS1 BL001054 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.35 CC1=CN=C(C(=O)[O-])O1 P15538 [0,0,0,1,0,0|3,0,0]=4 25 B9R1.35 CC1=CNC(C(=O)O)=N1 C16255 [0,0,0,1,0,0|3,0,0]=4 26 B9R1.35 CC1=CNC(C(=O)O)=N1 Y11423 [0,0,0,1,0,0|3,0,0]=4 27 B9R1.35 CC1=CNC(C(C)C)=N1 F31131 [0,0,0,1,0,0|2,0,1]=4 28 B9R1.35 CC1=NC(C(N)=O)=CO1 D72598 [0,0,0,1,0,0|3,0,0]=4 29 B9R1.35 CC1=NC(C(N)=O)=CS1 F19208 [0,0,0,1,0,0|3,0,0]=4 30 B9R1.35 CC1=NC=C(C(=O)O)O1 F13461 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.35 CN1C=CC(C(=O)O)=C1 26121 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.35 CN1C=CC(C(N)=O)=N1 Y10580 [0,0,0,1,0,0|3,0,0]=4 33 B9R1.35 NC(=O)C1=CC=C(Br)N1 38755 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.35 NC(=O)C1=CC=C(N)S1 C90315 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.35 O=C(O)C1=CC=C(F)S1 83084 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.35 O=C(O)C1=CC=C(I)S1 C75812 [0,0,0,1,0,0|3,0,0]=4 37 B7R0.6 CC(=O)NNC(C)C F19849 [0,0,0,0,1,0|2,0,1]=4 38 B7R0.6 CC(=O)ON=C(C)C F19954 [0,0,0,0,1,0|2,0,0]=3 39 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,1,0|1,0,1]=3 40 B6R0.4 COC=CC(=O)O D97266 [2,0,0,0,0,0|2,0,0]=4 41 B8R0.6 COC\C=C\C(=O)OC P17071 [1,1,0,0,0,0|1,0,1]=4 42 B8R0.23 C=C(CC(C)C)C(C)=O H11904 [0,1,0,0,1,0|0,0,2]=4 43 B8R0.23 CC(=O)C(=O)OC(C)C C11673 [0,1,0,0,1,0|1,0,1]=4 44 B10R0.3 CCOC(=O)\C=C\CN(C)C D80188 [0,2,0,0,0,0|1,0,1]=4 45 B10R0.13 CC(C)=CC(=O)[C@H](N)C(=O)O C74686 [0,2,0,0,0,0|1,0,1]=4 46 B8R1.1 CC1=CC(C=O)=CS1 P15425 [1,0,0,1,0,0|1,0,1]=4 47 B8R1.1 CC1=CC=C(C=O)N1 29847 [1,0,0,1,0,0|1,0,0]=3 48 B8R1.1 CC1=CN=C(C=O)S1 25174 [1,0,0,1,0,0|2,0,0]=4 49 B8R1.1 CC1=CNC(C=O)=C1 D84258 [1,0,0,1,0,0|1,0,1]=4 50 B8R1.1 CC1=CNC(C=O)=N1 23109 [1,0,0,1,0,0|2,0,0]=4 51 B8R1.1 CC1=COC(C=O)=N1 P10997 [1,0,0,1,0,0|2,0,0]=4 52 B8R1.1 CC1=NC=C(C=O)O1 C10143 [1,0,0,1,0,0|2,0,0]=4 53 B8R1.1 CCC1=CC=C(C)O1 A12137 [1,0,0,1,0,0|0,0,2]=4 54 B8R1.1 CN1C=CC(C=O)=C1 AT16322 [1,0,0,1,0,0|1,0,1]=4 55 B8R1.1 O=CC1=CC=C(Br)N1 O11353 [1,0,0,1,0,0|2,0,0]=4 56 B8R1.1 O=CC1=CC=C(Cl)N1 D95169 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.4 CC1=CC=CC(I)=N1 S10876 [1,0,0,1,0,0|2,0,0]=4 58 B8R1.4 CC1=CN=NC(=O)C1 78530 [1,0,0,1,0,0|2,0,0]=4 59 B8R1.7 CC(=O)C1=CC=NO1 I11392 [1,0,0,1,0,0|2,0,0]=4 60 B8R1.7 CC(=O)C1=CC=NO1 Y10704 [1,0,0,1,0,0|2,0,0]=4 61 B8R1.7 CC(=O)C1=CC=NS1 62850 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.7 CC(=O)C1=CN=CS1 66660 [1,0,0,1,0,0|2,0,0]=4 63 B8R1.7 CC(=O)C1=NC=CO1 33464 [1,0,0,1,0,0|2,0,0]=4 64 B8R1.7 CC(=O)C1=NOC=C1 33729 [1,0,0,1,0,0|2,0,0]=4 65 B8R1.7 CC(C)C1=CC=CO1 81450 [1,0,0,1,0,0|0,0,2]=4 66 B8R1.3 CC1=CC=C(C)N=N1 S11370 [0,0,0,1,1,0|2,0,0]=4 67 B8R1.3 C[C@@H]1C=CC(=O)CC1 P17313 [0,0,0,1,1,0|0,0,1]=3 68 B8R1.51 CC1(C)C=CC(=O)C1 S10959 [0,0,0,1,1,0|0,0,1]=3 69 B10R1.54 CC(=O)O[C@@H]1C=CC(=O)C1 A10073 [0,0,0,1,0,1|1,0,1]=4 70 B10R1.54 CC(=O)O[C@@H]1C=CC(=O)C1 P15221 [0,0,0,1,0,1|1,0,1]=4 71 B10R1.54 CC1=CC=C(CN(C)C)O1 T71781 [0,0,0,1,0,1|1,0,1]=4 72 B10R1.113 C=C(C)C1=CC(C)=CC=C1 AC1343 [0,0,0,1,0,1|1,0,1]=4 73 B10R1.113 CC(=O)C1=CC(Br)=NC=C1 A10170 [0,0,0,1,0,1|1,0,1]=4 74 B10R1.113 CC(=O)C1=CC(Br)=NC=C1 W17608 [0,0,0,1,0,1|1,0,1]=4 75 B10R1.113 CC(=O)C1=CC(C)=NC=C1 27585 [0,0,0,1,0,1|0,0,1]=3 76 B10R1.113 CC(=O)C1=CC(Cl)=CN=C1 78890 [0,0,0,1,0,1|1,0,1]=4 77 B10R1.113 CC(=O)C1=CC(F)=CN=C1 N13069 [0,0,0,1,0,1|1,0,1]=4 78 B10R1.113 CC(=O)C1=CC(F)=NC=C1 52239 [0,0,0,1,0,1|1,0,1]=4 79 B10R1.113 CC(=O)C1=CC(N)=NC=C1 82952 [0,0,0,1,0,1|1,0,1]=4 80 B10R1.113 CC(=O)C1=CC=CC(Cl)=C1 D77821 [0,0,0,1,0,1|1,0,1]=4 81 B10R1.113 CC(=O)C1=CC=CC(F)=N1 F30144 [0,0,0,1,0,1|2,0,0]=4 82 B10R1.113 CC(=O)C1=CN=CC(Cl)=N1 Y14516 [0,0,0,1,0,1|2,0,0]=4 83 B10R1.113 CC(=O)C1=NC(C)=NC=C1 D70257 [0,0,0,1,0,1|1,0,0]=3 84 B10R1.113 CC(=O)C1=NC(N)=NC=C1 75052 [0,0,0,1,0,1|2,0,0]=4 85 B10R1.113 CC(=O)C1=NC=CC(Br)=C1 RB1136 [0,0,0,1,0,1|1,0,1]=4 86 B10R1.113 CC(=O)C1=NC=CC(N)=C1 C72011 [0,0,0,1,0,1|1,0,1]=4 87 B10R1.113 CC(C)C1=CC=CC(=O)N1 D96359 [0,0,0,1,0,1|1,0,1]=4 88 B10R1.113 CC1=CC=CC(C(N)=O)=N1 AB10051 [0,0,0,1,0,1|2,0,0]=4 89 B10R1.113 CC1=CC=NC(C(=O)O)=N1 26974 [0,0,0,1,0,1|2,0,0]=4 90 B10R1.113 CC1=NC=CC(C(N)=O)=C1 F11696 [0,0,0,1,0,1|1,0,1]=4 91 B10R1.13 CC(=O)C1=CC=C(Br)C=C1 AC7918 [0,1,0,1,0,0|1,0,1]=4 92 B10R1.13 CC(=O)C1=NC=C(C)C=N1 79366 [0,1,0,1,0,0|1,0,1]=4 93 B10R1.13 CC(=O)C1=NC=C(C)N=C1 56571 [0,1,0,1,0,0|1,0,1]=4 94 B10R1.13 CC(=O)C1=NC=C(N)C=C1 D94999 [0,1,0,1,0,0|1,0,1]=4 95 B10R1.13 CC(=O)C1=NC=C(O)C=C1 53717 [0,1,0,1,0,0|1,0,1]=4 96 B10R1.13 CC(=O)C1=NN=C(Cl)C=C1 P10979 [0,1,0,1,0,0|2,0,0]=4 97 B10R1.13 CC(=O)[C@@H]1CC=C(C)CC1 25854 [0,1,0,1,0,0|0,0,2]=4 98 B10R1.13 CC(C)C1=NNC(=O)C=C1 65672 [0,1,0,1,0,0|1,0,1]=4 99 B10R1.13 CC1=CC=C([S@](C)=O)C=C1 T73083 [0,1,0,1,0,0|1,0,1]=4 100 B10R1.13 CC1=CCC(C(=O)O)=CC1 A12608 [0,1,0,1,0,0|1,0,1]=4 101 B10R1.14 CC1=CC=C(C(=O)NN)O1 79439 [0,1,0,1,0,0|2,0,0]=4 102 B10R1.14 COC(=O)C1=CC(C)=CN1 F53538 [0,1,0,1,0,0|1,0,1]=4 103 B10R1.14 COC(=O)C1=CC=C(Cl)O1 76672 [0,1,0,1,0,0|2,0,0]=4 104 B10R1.14 COC(=O)C1=CC=C(Cl)S1 O11960 [0,1,0,1,0,0|2,0,0]=4 105 B10R1.14 COC(=O)C1=CC=C(I)S1 C76903 [0,1,0,1,0,0|2,0,0]=4 106 B10R1.14 COC(=O)C1=CC=C(N)N1 F14198 [0,1,0,1,0,0|2,0,0]=4 107 B10R1.14 COC(=O)C1=CN(C)C=C1 W18273 [0,1,0,1,0,0|1,0,1]=4 108 B10R1.14 COC(=O)C1=CNC(C)=N1 C77526 [0,1,0,1,0,0|2,0,0]=4 109 B10R1.14 COC(=O)C1=COC(C)=C1 C15656 [0,1,0,1,0,0|1,0,1]=4 110 B10R1.14 COC(=O)C1=NC=C(C)S1 25239 [0,1,0,1,0,0|2,0,0]=4 111 B10R1.14 O=C(CBr)C1=CC=C(Br)O1 C90418 [0,1,0,1,0,0|2,0,0]=4 112 B10R1.31 CN(C)C1=CC=C(C=O)S1 C74250 [0,1,0,1,0,0|2,0,0]=4 113 B10R1.31 COC1=CC=C(C(=O)O)S1 31392 [0,1,0,1,0,0|2,0,0]=4 114 B10R1.194 CC(=O)C1=CNC(Br)=C1C S10057 [0,1,0,1,0,0|2,0,0]=4 115 B10R1.194 CC1=C(C)C(C(=O)O)=CS1 71336 [0,1,0,1,0,0|2,0,0]=4 116 B10R1.194 CC1=CC=C(C(=O)O)N1C D83409 [0,1,0,1,0,0|1,0,0]=3 117 B10R1.194 CC1=CSC(C(=O)O)=C1C C77023 [0,1,0,1,0,0|2,0,0]=4 118 B10R1.194 CC1=NC=C(C(=O)O)N1C F11120 [0,1,0,1,0,0|2,0,0]=4 119 B10R1.194 CN1C(Br)=CC=C1C(=O)O 26338 [0,1,0,1,0,0|2,0,0]=4 120 B10R1.58 CC(=O)C1=CC(C)=C(Br)S1 O10304 [0,1,0,1,0,0|1,0,1]=4 121 B10R1.58 CC(=O)C1=CC(Cl)=C(Br)S1 O10303 [0,1,0,1,0,0|2,0,0]=4 122 B10R1.58 CC(=O)C1=CC(Cl)=C(Cl)S1 C75701 [0,1,0,1,0,0|2,0,0]=4 123 B10R1.58 CC1=C(Br)C=C(C(=O)O)S1 36278 [0,1,0,1,0,0|2,0,0]=4 124 B10R1.58 CC1=C(C)NC(C(=O)O)=C1 F30544 [0,1,0,1,0,0|2,0,0]=4 125 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 C74181 [0,1,0,1,0,0|1,0,0]=3 126 B10R1.59 CC(=O)C1=C(C)OC(C)=N1 C74185 [0,1,0,1,0,0|2,0,0]=4 127 B10R1.59 CC(=O)C1=NN(C)C=C1Cl E70434 [0,1,0,1,0,0|2,0,0]=4 128 B10R1.59 CC1=CC(Br)=C(C(=O)O)S1 D95614 [0,1,0,1,0,0|2,0,0]=4 129 B10R1.59 CC1=CC(C)=C(C(=O)O)N1 61000 [0,1,0,1,0,0|2,0,0]=4 130 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,2,0|1,0,0]=3 131 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,2,0|1,0,0]=3 132 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,2,0|1,0,0]=3 133 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,2,0|1,0,0]=3