0 B9R1.35 CC(=O)C1=CC(Br)=CO1 AT15600 [0,0,0,0,0,0|3,1,0]=4 1 B9R1.35 CC(=O)C1=CNC(Br)=C1 AC9410 [0,0,0,0,0,0|3,1,0]=4 2 B9R1.35 CC1=CC(C(=O)O)=CO1 AT17486 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.35 CC1=COC(C(=O)O)=C1 P12603 [0,0,0,0,0,0|3,0,0]=3 4 B9R1.35 CC1=COC(C(=O)O)=N1 94252 [0,0,0,0,0,0|3,0,0]=3 5 B9R1.35 CN1N=CC(C(=O)O)=N1 AT25233 [0,0,0,0,0,0|4,0,0]=4 6 B9R1.35 NC1=CSC(C(=O)[O-])=N1 D77136 [0,0,0,0,0,0|3,0,1]=4 7 B9R1.35 N[C@H]1CC=C(C(=O)O)C1 AT12406 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.35 O=C(O)C1=CC(Cl)=NS1 AT21207 [0,0,0,0,0,0|3,0,0]=3 9 B9R1.35 O=C(O)C1=CC(F)=NN1 E72836 [0,0,0,0,0,0|3,1,0]=4 10 B9R1.35 O=C(O)C1=COC(Cl)=C1 AT17316 [0,0,0,0,0,0|2,0,0]=2 11 B9R1.35 O=C(O)C1=CSC(F)=C1 P10264 [0,0,0,0,0,0|2,1,0]=3 12 B9R1.35 O=C(O)C1=NC(Br)=CN1 AT15621 [0,0,0,0,0,0|2,1,0]=3 13 B9R1.35 O=C(O)C1=NSC(Br)=C1 AT21100 [0,0,0,0,0,0|3,1,0]=4 14 B9R1.35 O=C(O)C1=NSC(I)=C1 AT21162 [0,0,0,0,0,0|3,1,0]=4 15 B9R1.35 O=C1N=C(C(=O)O)NO1 D73603 [0,0,0,0,0,0|4,0,0]=4 16 B9R1.35 OB(O)C1=CC=C(F)O1 AC8605 [0,0,0,0,0,0|1,2,1]=4 17 B9R1.35 OB(O)C1=CN=C(Br)S1 D71841 [0,0,0,0,0,0|2,1,1]=4 18 B8R1.1 C#CC1=CC=C(F)S1 AT23390 [1,0,0,0,0,0|1,1,1]=4 19 B8R1.1 CC1=COC(C=O)=C1 P11782 [1,0,0,0,0,0|3,0,0]=4 20 B8R1.1 CCC1=CC=C(N)S1 AT14665 [1,0,0,0,0,0|2,0,1]=4 21 B8R1.1 N#CC1=NC=C(Cl)S1 P11457 [1,0,0,0,0,0|2,0,1]=4 22 B8R1.1 NCC1=CC=C(Cl)O1 AT17313 [1,0,0,0,0,0|1,1,1]=4 23 B8R1.1 O=CC1=CC(Cl)=CN1 P10223 [1,0,0,0,0,0|2,0,0]=3 24 B8R1.1 O=CC1=CC(F)=CS1 D74660 [1,0,0,0,0,0|2,1,0]=4 25 B8R1.1 O=CC1=CC=C(F)S1 87160 [1,0,0,0,0,0|0,1,0]=2 26 B8R1.1 O=CC1=CN=C(Br)N1 AC9540 [1,0,0,0,0,0|2,1,0]=4 27 B8R1.1 O=CC1=CNC(I)=C1 AC9285 [1,0,0,0,0,0|2,1,0]=4 28 B8R1.1 O=CC1=NC(Br)=CN1 AT15314 [1,0,0,0,0,0|2,1,0]=4 29 B8R1.1 OCC1=CC=C(Cl)O1 AC8965 [1,0,0,0,0,0|0,1,1]=3 30 B8R1.1 OCC1=CC=C(F)O1 55270 [1,0,0,0,0,0|0,2,1]=4 31 B8R1.1 OCC1=CNC(Cl)=N1 AT15346 [1,0,0,0,0,0|2,0,1]=4 32 B8R1.1 OCC1=NN=C(Cl)S1 AT18890 [1,0,0,0,0,0|2,0,1]=4 33 B8R1.1 SCC1=CC=C(Cl)O1 AT17318 [1,0,0,0,0,0|0,2,1]=4 34 B8R1.7 CC(=O)C1=NSC=C1 AT21125 [1,0,0,0,0,0|3,0,0]=4 35 B8R1.7 C[C@H](O)C1=CC=NS1 AT21152 [1,0,0,0,0,0|2,0,1]=4 36 B8R1.7 O=C(O)C1=NN=CO1 D74898 [1,0,0,0,0,0|2,1,0]=4 37 B8R1.7 O=C(O)[C@@H]1C=CCC1 E72837 [1,0,0,0,0,0|1,0,2]=4 38 B8R1.7 OB(O)C1=NC=CS1 AT24594 [1,0,0,0,0,0|2,0,1]=4 39 B10R1.14 COC(=O)C1=CC(Cl)=CN1 P18992 [0,1,0,0,0,0|2,0,0]=3 40 B10R1.14 COC(=O)C1=CC(O)=CN1 D75981 [0,1,0,0,0,0|3,0,0]=4 41 B10R1.31 CC(=O)C1=NC=C(C#N)S1 AT24584 [0,1,0,0,0,0|3,0,0]=4 42 B10R1.31 CCC1=CC=C(C(=O)O)N1 D74884 [0,1,0,0,0,0|2,0,0]=3 43 B10R1.31 NCC1=NC(C(=O)O)=CN1 AT15455 [0,1,0,0,0,0|3,0,0]=4 44 B10R1.31 O=C(O)C1=CSC(CCl)=N1 C77454 [0,1,0,0,0,0|2,0,0]=3 45 B10R1.55 O=S(=O)(Cl)C1=CC=C(Cl)O1 AT17344 [0,1,0,0,0,0|1,1,1]=4 46 B10R1.58 CN1N=C(C(=O)O)C=C1F E72900 [0,1,0,0,0,0|3,0,0]=4 47 B10R1.58 FC(F)C1=CC(Br)=C(Cl)S1 AT26771 [0,1,0,0,0,0|2,0,1]=4 48 B10R1.59 CC1=C(C(=O)O)OC(Br)=N1 O10680 [0,1,0,0,0,0|1,2,0]=4 49 B10R1.59 CC1=C(C(=O)O)OC(I)=N1 O10805 [0,1,0,0,0,0|1,2,0]=4 50 B10R1.59 CC1=NC(C(=O)O)=C(Br)S1 AT26863 [0,1,0,0,0,0|3,0,0]=4 51 B10R1.59 CN1C=C(N)C(C(=O)O)=N1 AT14200 [0,1,0,0,0,0|3,0,0]=4 52 B10R1.59 O=C(O)C1=C(F)C=C(Br)S1 AT22754 [0,1,0,0,0,0|0,1,0]=2 53 B10R1.59 OB(O)C1=C(Br)C=C(Br)S1 D71585 [0,1,0,0,0,0|1,1,1]=4 54 B10R1.194 CC1=CN=C(C(=O)O)N1C AT22510 [0,1,0,0,0,0|3,0,0]=4 55 B10R1.194 CC1=CSC(C(=O)O)=C1N 35392 [0,1,0,0,0,0|3,0,0]=4 56 B10R1.194 O=C(O)C1=C(F)C(F)=CN1 P11016 [0,1,0,0,0,0|2,1,0]=4 57 B10R1.194 O=C(O)C1=NNC(Cl)=C1Cl F12449 [0,1,0,0,0,0|3,0,0]=4 58 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,0,1,0,0,0|3,0,0]=4 59 B10R1.13 O=C(F)C1=CC=C(F)C=C1 AT22483 [0,0,0,0,0,1|2,1,0]=4 60 B10R1.13 O=C(O)C1=NC=C(O)C=N1 H11150 [0,0,0,0,0,1|3,0,0]=4 61 B10R1.13 O=[S@]([O-])C1=NC=C(Cl)C=C1 D77054 [0,0,0,0,0,1|2,0,1]=4 62 B10R1.54 CC1=NN=C(CC(=O)O)S1 72704 [0,0,0,0,0,1|3,0,0]=4 63 B10R1.54 O=C(O)CC1=NC=C(Cl)S1 P12957 [0,0,0,0,0,1|1,0,0]=2 64 B10R1.113 CC(=O)C1=NC(C)=CC=N1 P10715 [0,0,0,0,0,1|3,0,0]=4 65 B10R1.113 C[C@H](O)C1=CC=NC(Cl)=N1 E70226 [0,0,0,0,0,1|2,0,1]=4 66 B7R1.1 O=CC1=CC=NO1 C73163 [2,0,0,0,0,0|1,1,0]=4 67 B7R1.2 CC1=CC=C(N)S1 32908 [2,0,0,0,0,0|1,0,1]=4 68 B9R1.21 N#CC1=NC=C(C=O)S1 D75279 [1,1,0,0,0,0|2,0,0]=4 69 B9R1.41 O=C(O)C1=C(Br)C=NS1 AT21094 [1,1,0,0,0,0|1,0,0]=3 70 B9R1.41 O=C(O)C1=CSC=C1F AT16774 [1,1,0,0,0,0|2,0,0]=4 71 B9R1.41 O=C(O)C1=NOC=C1Br AT19731 [1,1,0,0,0,0|2,0,0]=4 72 B9R1.41 O=C(O)C1=NSC=C1Br AT21160 [1,1,0,0,0,0|2,0,0]=4 73 B9R1.41 O=[N+]([O-])C1=C(Cl)C=CS1 D86068 [1,1,0,0,0,0|1,0,1]=4 74 B11R1.3 O=C(O)C1=CC=C(CF)C=C1 E72963 [0,1,0,0,0,1|1,1,0]=4 75 B11R1.21 CC1=C(S)C=C(C(=O)O)C=C1 D74668 [0,1,0,0,0,1|2,0,0]=4 76 B11R1.21 CC1=CC(C(=O)O)=NN=C1C AT17788 [0,1,0,0,0,1|2,0,0]=4 77 B11R1.21 NC(=O)C1=CN=C(Cl)C(F)=C1 D97046 [0,1,0,0,0,1|2,0,0]=4 78 B11R1.21 NC1=C(Br)C=CC(C(=O)O)=N1 F31272 [0,1,0,0,0,1|1,1,0]=4 79 B11R1.21 NC1=CC(C(=O)O)=CN=C1F AT14227 [0,1,0,0,0,1|1,1,0]=4 80 B11R1.21 O=C(O)C1=CC(Cl)=C(F)C=N1 AT23489 [0,1,0,0,0,1|1,1,0]=4 81 B11R1.21 O=C(O)C1=NC(F)=C(Br)C=C1 AT22891 [0,1,0,0,0,1|1,1,0]=4 82 B11R1.22 COC(=O)C1=NN=C(F)C=C1 AT24744 [0,1,0,0,0,1|1,1,0]=4 83 B11R1.22 O=C(CBr)C1=NN=C(Cl)C=C1 W11188 [0,1,0,0,0,1|2,0,0]=4 84 B11R1.22 O=C(CO)C1=CN=C(Cl)C=C1 C91057 [0,1,0,0,0,1|1,0,0]=3 85 B11R1.166 CC(=O)C1=C(O)N=C(Cl)C=C1 AT20297 [0,1,0,0,0,1|2,0,0]=4 86 B11R1.166 CC(=O)C1=CN=C(Cl)C=C1N AC9826 [0,1,0,0,0,1|2,0,0]=4 87 B11R1.166 CC1=C(C(=O)O)N=CC(Cl)=N1 AT24109 [0,1,0,0,0,1|2,0,0]=4 88 B11R1.166 NC1=CC(S)=C(C(=O)O)C=C1 AT21193 [0,1,0,0,0,1|2,0,0]=4 89 B11R1.166 O=C(O)C1=C(I)C=C(Br)N=C1 AT12762 [0,1,0,0,0,1|1,1,0]=4 90 B11R1.166 O=C(O)C1=C(I)C=C(Cl)N=C1 P12286 [0,1,0,0,0,1|1,0,0]=3 91 B11R1.166 O=C(O)C1=C(O)N=C(Br)C=C1 AC4834 [0,1,0,0,0,1|1,1,0]=4 92 B11R1.39 COC(=O)CC1=NC(Cl)=CS1 P13693 [0,1,0,0,0,1|2,0,0]=4 93 B11R1.43 CC(=O)NC1=NC=C(CCl)S1 AT20173 [0,1,0,0,0,1|2,0,0]=4 94 B11R1.74 CC(=O)C1=NC(Cl)=NC(Cl)=C1 91060 [0,1,0,0,0,1|2,0,0]=4 95 B11R1.74 CC1=CC(C(=O)O)=CC(F)=N1 AT21700 [0,1,0,0,0,1|1,1,0]=4 96 B11R1.74 CC1=NC(Br)=NC(C(=O)O)=C1 AT21615 [0,1,0,0,0,1|1,1,0]=4 97 B11R1.74 CC1=NC(Cl)=NC(C(=O)O)=N1 51883 [0,1,0,0,0,1|2,0,0]=4 98 B11R1.74 NC1=CC(Br)=NC(C(=O)O)=C1 P19210 [0,1,0,0,0,1|1,1,0]=4 99 B11R1.74 NC1=NC(C(=O)O)=CC(Cl)=N1 D76794 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.74 [2H]C1=CC([2H])=CC(C(=O)O)=C1 D99631 [0,1,0,0,0,1|2,0,0]=4 101 B11R1.159 CC1=CN=CC(C(=O)O)=C1C AT13149 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.159 CC1=NC=CC(C(=O)O)=C1Br D88096 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.159 NC(=O)C1=C(I)C(Cl)=CC=N1 AC3696 [0,1,0,0,0,1|2,0,0]=4 104 B11R1.159 NC1=CN=CC(C(=O)O)=C1N 94389 [0,1,0,0,0,1|2,0,0]=4 105 B11R1.159 O=C(O)C1=CN=CC(Br)=C1Br AT15963 [0,1,0,0,0,1|1,1,0]=4 106 B11R1.159 O=C(O)C1=CN=CC(Br)=C1Cl C72015 [0,1,0,0,0,1|1,1,0]=4 107 B11R1.159 O=C(O)C1=CN=CC(F)=C1Cl AT10270 [0,1,0,0,0,1|1,1,0]=4 108 B11R1.167 CC(=O)C1=CC(Cl)=CN=C1O AT20998 [0,1,0,0,0,1|2,0,0]=4 109 B11R1.167 CC1=C(C(=O)O)C=C(N)N=C1 AT18131 [0,1,0,0,0,1|2,0,0]=4 110 B11R1.167 CC1=CC(C(=O)O)=C(Br)C=N1 AT24032 [0,1,0,0,0,1|2,0,0]=4 111 B11R1.167 CC1=CN=C(Cl)C=C1C(=O)O AT21681 [0,1,0,0,0,1|1,0,0]=3 112 B11R1.167 NC(=O)C1=C(N)C=NC(Cl)=N1 AT10205 [0,1,0,0,0,1|2,0,0]=4 113 B11R1.167 NC(=O)C1=CC(Cl)=CN=C1N AT16915 [0,1,0,0,0,1|2,0,0]=4 114 B11R1.167 O=C(O)C1=C(Cl)C=NC(Cl)=N1 87857 [0,1,0,0,0,1|1,0,0]=3 115 B11R1.167 O=C(O)C1=C(O)N=CC(F)=N1 N13383 [0,1,0,0,0,1|1,1,0]=4 116 B11R1.167 O=C(O)C1=CC(Br)=CN=C1I AC8600 [0,1,0,0,0,1|1,1,0]=4 117 B11R1.167 O=C1CC=C(Cl)C(C(=O)O)=N1 H11134 [0,1,0,0,0,1|2,0,0]=4 118 B11R1.266 C#CC1=CC(C(=O)O)=NC=C1 AT13151 [0,1,0,0,0,1|2,0,0]=4 119 B11R1.266 CCC1=CC(C(=O)O)=CN=C1 D86036 [0,1,0,0,0,1|2,0,0]=4 120 B11R1.266 O=CC1=CC(C(=O)O)=NC=C1 AT13154 [0,1,0,0,0,1|2,0,0]=4 121 B11R1.44 C#CC1=CC=C(C(=O)OC)S1 AT16413 [0,2,0,0,0,0|1,0,0]=3 122 B11R1.44 CCC1=CC=C(C(=O)OC)N1 D75267 [0,2,0,0,0,0|2,0,0]=4 123 B11R1.44 COC(=O)C1=CC=C(CN)S1 AT24854 [0,2,0,0,0,0|1,0,0]=3 124 B11R1.44 COC(=O)C1=CN=C(C#N)S1 P12745 [0,2,0,0,0,0|2,0,0]=4 125 B11R1.225 COC(=O)C1=C(Cl)C=C(Br)S1 AT22760 [0,2,0,0,0,0|0,1,0]=3 126 B11R1.225 COC(=O)C1=C(F)C=C(I)S1 AT22772 [0,2,0,0,0,0|0,1,0]=3 127 B11R1.225 COC(=O)C1=C(O)N=C(C)S1 E10181 [0,2,0,0,0,0|2,0,0]=4 128 B11R1.226 COC(=O)C1=CC(I)=C(Cl)N1 AC8732 [0,2,0,0,0,0|1,0,0]=3 129 B11R1.175 CC(=O)C1=CC=C(C(=O)O)N1 D86032 [0,2,0,0,0,0|2,0,0]=4 130 B11R1.175 O=C(O)C1=CC=C(C(F)F)S1 79338 [0,2,0,0,0,0|0,1,0]=3 131 B11R1.672 CC1=C(Cl)C(Cl)=C(C(=O)O)N1 60160 [0,2,0,0,0,0|2,0,0]=4 132 B11R1.672 O=C(O)C1=C(F)C(Br)=C(Br)S1 E71864 [0,2,0,0,0,0|0,1,0]=3 133 B11R1.49 COC1=C(C(=O)O)SC(Br)=C1 AT24487 [0,2,0,0,0,0|0,1,0]=3 134 B9R1.2 O=CC1=CN=CC(F)=N1 P13899 [1,0,0,0,0,1|1,1,0]=4 135 B9R1.2 OCC1=NC=CC(Cl)=N1 AT21631 [1,0,0,0,0,1|1,0,1]=4 136 B11R1.20 O=C(O)CC1=CN=C(F)C=C1 AT23306 [0,0,0,0,0,2|1,1,0]=4 137 B11R1.20 O=C(O)CC1=CNC(=O)C=C1 D86041 [0,0,0,0,0,2|2,0,0]=4 138 B11R1.157 O=C(O)CC1=CC(Cl)=CN=C1 AT23278 [0,0,0,0,0,2|1,0,0]=3 139 B11R1.157 O=C(O)CC1=CC(F)=NC=C1 AT23309 [0,0,0,0,0,2|1,1,0]=4 140 B11R1.157 O=C(O)CC1=NC=CC(Cl)=C1 C73248 [0,0,0,0,0,2|1,0,0]=3 141 B11R1.157 O=C(O)CC1=NC=CC(F)=C1 AT23307 [0,0,0,0,0,2|1,1,0]=4