0 B9R1.35 CC(=O)C1=CC(Br)=CO1 AT15600 [0,0,0,0,0,0|4,0,0]=4 1 B9R1.35 CC(=O)C1=CC(N)=NN1 P14350 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.35 CC(=O)C1=CNC(Br)=C1 AC9410 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.35 CC1=CC(B(O)O)=CS1 AT11001 [0,0,0,0,0,0|1,0,1]=2 4 B9R1.35 CC1=CC(C(=O)O)=CO1 AT17486 [0,0,0,0,0,0|0,1,0]=1 5 B9R1.35 CC1=CC([C@H](C)O)=NO1 AT19829 [0,0,0,0,0,0|2,1,1]=4 6 B9R1.35 CC1=COC(C(=O)O)=C1 P12603 [0,0,0,0,0,0|2,0,0]=2 7 B9R1.35 CC1=COC(C(=O)O)=N1 94252 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.35 CC1=NSC([N+](=O)[O-])=C1 D76872 [0,0,0,0,0,0|3,0,1]=4 9 B9R1.35 CN1N=CC(C(=O)O)=N1 AT25233 [0,0,0,0,0,0|3,0,0]=3 10 B9R1.35 N[C@H]1CC=C(C(=O)O)C1 AT12406 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.35 O=C(O)C1=CC(Cl)=NS1 AT21207 [0,0,0,0,0,0|3,0,0]=3 12 B9R1.35 O=C(O)C1=CC(F)=NN1 E72836 [0,0,0,0,0,0|3,0,0]=3 13 B9R1.35 O=C(O)C1=COC(Cl)=C1 AT17316 [0,0,0,0,0,0|1,1,0]=2 14 B9R1.35 O=C(O)C1=CSC(F)=C1 P10264 [0,0,0,0,0,0|1,0,0]=1 15 B9R1.35 O=C(O)C1=NC(Br)=CN1 AT15621 [0,0,0,0,0,0|4,0,0]=4 16 B9R1.35 O=C(O)C1=NSC(Br)=C1 AT21100 [0,0,0,0,0,0|2,0,0]=2 17 B9R1.35 O=C(O)C1=NSC(I)=C1 AT21162 [0,0,0,0,0,0|2,0,0]=2 18 B9R1.35 O=C1N=C(C(=O)O)NO1 D73603 [0,0,0,0,0,0|3,1,0]=4 19 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT21690 [0,0,0,0,0,0|2,0,2]=4 20 B8R1.1 CC1=CC(C=O)=NS1 F14135 [1,0,0,0,0,0|1,0,0]=2 21 B8R1.1 CC1=CC(CN)=CS1 D76884 [1,0,0,0,0,0|1,0,1]=3 22 B8R1.1 CC1=COC(C=O)=C1 P11782 [1,0,0,0,0,0|2,0,0]=3 23 B8R1.1 CC1=NC(CBr)=CS1 D78646 [1,0,0,0,0,0|2,0,1]=4 24 B8R1.1 CC1=NSC(CO)=C1 AT21143 [1,0,0,0,0,0|2,0,1]=4 25 B8R1.1 CN1N=CC(C=O)=N1 AT25227 [1,0,0,0,0,0|3,0,0]=4 26 B8R1.1 ClCC1=CSC(Cl)=C1 AT16568 [1,0,0,0,0,0|2,0,1]=4 27 B8R1.1 O=CC1=CC(Cl)=CN1 P10223 [1,0,0,0,0,0|3,0,0]=4 28 B8R1.1 O=CC1=CC(F)=CS1 D74660 [1,0,0,0,0,0|3,0,0]=4 29 B8R1.1 O=CC1=CC=C(F)S1 87160 [1,0,0,0,0,0|3,0,0]=4 30 B8R1.1 O=CC1=CN=C(Br)N1 AC9540 [1,0,0,0,0,0|3,0,0]=4 31 B8R1.1 O=CC1=CNC(I)=C1 AC9285 [1,0,0,0,0,0|2,0,0]=3 32 B8R1.1 OCC1=COC(Br)=C1 AT23870 [1,0,0,0,0,0|1,1,1]=4 33 B8R1.7 CC(=O)C1=NSC=C1 AT21125 [1,0,0,0,0,0|2,0,0]=3 34 B8R1.7 C[C@H](N)C1=CSC=C1 AT23262 [1,0,0,0,0,0|2,0,1]=4 35 B8R1.7 C[C@H](N)C1=CSC=C1 AT23264 [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|3,0,0]=4 37 B8R1.7 O=C(O)[C@@H]1C=CCC1 E72837 [1,0,0,0,0,0|1,0,2]=4 38 B10R1.14 COC(=O)C1=CC(=O)NS1 D77112 [0,1,0,0,0,0|3,0,0]=4 39 B10R1.14 COC(=O)C1=CC(Cl)=CN1 P18992 [0,1,0,0,0,0|3,0,0]=4 40 B10R1.14 COC(=O)C1=CC(O)=CN1 D75981 [0,1,0,0,0,0|3,0,0]=4 41 B10R1.31 CCC1=CC=C(C(=O)O)N1 D74884 [0,1,0,0,0,0|2,0,0]=3 42 B10R1.31 CCN1C=C(C(=O)O)N=N1 AC8682 [0,1,0,0,0,0|3,0,0]=4 43 B10R1.31 COC1=CC(C(=O)O)=NN1 D77183 [0,1,0,0,0,0|2,0,0]=3 44 B10R1.31 COC1=NSC(C(=O)O)=C1 AT11833 [0,1,0,0,0,0|2,0,0]=3 45 B10R1.31 COC1=NSC(C(C)=O)=C1 AT11832 [0,1,0,0,0,0|3,0,0]=4 46 B10R1.31 CSC1=CC(B(O)O)=CS1 D71748 [0,1,0,0,0,0|1,0,1]=3 47 B10R1.31 NCC1=NC(C(=O)O)=CN1 AT15455 [0,1,0,0,0,0|2,0,0]=3 48 B10R1.31 O=C(O)C1=CSC(CCl)=N1 C77454 [0,1,0,0,0,0|1,0,0]=2 49 B10R1.55 CC1=NC(S(=O)(=O)Cl)=CS1 AT12301 [0,1,0,0,0,0|2,0,1]=4 50 B10R1.58 CN1N=C(C(=O)O)C=C1F E72900 [0,1,0,0,0,0|3,0,0]=4 51 B10R1.59 CC1=C(C(=O)O)OC(Br)=N1 O10680 [0,1,0,0,0,0|3,0,0]=4 52 B10R1.59 CC1=C(C(=O)O)OC(I)=N1 O10805 [0,1,0,0,0,0|3,0,0]=4 53 B10R1.59 CC1=CN(N)C(C(N)=O)=C1 P11521 [0,1,0,0,0,0|3,0,0]=4 54 B10R1.59 CC1=NC(C(=O)O)=C(Br)S1 AT26863 [0,1,0,0,0,0|1,0,0]=2 55 B10R1.59 CN1C=C(C(=O)O)C(Cl)=N1 AT10390 [0,1,0,0,0,0|2,0,0]=3 56 B10R1.59 CN1C=C(N)C(C(=O)O)=N1 AT14200 [0,1,0,0,0,0|3,0,0]=4 57 B10R1.59 CN1NC(=O)C=C1C(=O)O D72123 [0,1,0,0,0,0|3,0,0]=4 58 B10R1.59 O=C(O)C1=C(F)C=C(Br)S1 AT22754 [0,1,0,0,0,0|3,0,0]=4 59 B10R1.59 O=[N+]([O-])C1=C(Br)SC(Br)=C1 H11132 [0,1,0,0,0,0|2,0,1]=4 60 B10R1.59 OB(O)C1=C(Cl)SC(Cl)=C1 AT16914 [0,1,0,0,0,0|2,0,1]=4 61 B10R1.194 CC(=O)C1=C(F)N(C)N=C1 E73005 [0,1,0,0,0,0|3,0,0]=4 62 B10R1.194 CC1=C(F)C(C(=O)O)=NN1 W13698 [0,1,0,0,0,0|2,0,0]=3 63 B10R1.194 CC1=CN=C(C(=O)O)N1C AT22510 [0,1,0,0,0,0|3,0,0]=4 64 B10R1.194 CC1=CSC(C(=O)O)=C1N 35392 [0,1,0,0,0,0|2,0,0]=3 65 B10R1.194 CC1=NSC(C(=O)O)=C1N AT21211 [0,1,0,0,0,0|2,0,0]=3 66 B10R1.194 O=C(O)C1=C(F)C(F)=CN1 P11016 [0,1,0,0,0,0|3,0,0]=4 67 B10R1.194 O=C(O)C1=NNC(Cl)=C1Cl F12449 [0,1,0,0,0,0|3,0,0]=4 68 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,0,1,0,0,0|1,1,1]=4 69 B10R1.13 CC(=O)C1=CN=C(N)N=C1 O10258 [0,0,0,0,0,1|3,0,0]=4 70 B10R1.13 NC(=O)C1=CN=C(Br)N=C1 D76256 [0,0,0,0,0,1|3,0,0]=4 71 B10R1.13 O=C(F)C1=CC=C(F)C=C1 AT22483 [0,0,0,0,0,1|3,0,0]=4 72 B10R1.13 O=C(O)C1=NC=C(O)C=N1 H11150 [0,0,0,0,0,1|3,0,0]=4 73 B10R1.54 CC1=NN=C(CC(=O)O)S1 72704 [0,0,0,0,0,1|3,0,0]=4 74 B10R1.54 CN1C=C(CC(=O)O)N=N1 C91530 [0,0,0,0,0,1|3,0,0]=4 75 B10R1.113 CC(=O)C1=NC(C)=CC=N1 P10715 [0,0,0,0,0,1|3,0,0]=4 76 B10R1.113 CC1=CC=CC([S@](=O)[O-])=C1 C14953 [0,0,0,0,0,1|2,0,1]=4 77 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [1,0,1,0,0,0|0,0,2]=4 78 B7R1.1 O=CC1=CC=NO1 C73163 [2,0,0,0,0,0|2,0,0]=4 79 B7R1.1 O=CC1=NSN=C1 AT12124 [2,0,0,0,0,0|2,0,0]=4 80 B7R1.2 NC1=CC(F)=CS1 AT16866 [2,0,0,0,0,0|2,0,0]=4 81 B7R1.2 NC1=CSC(Br)=C1 P11848 [2,0,0,0,0,0|2,0,0]=4 82 B9R1.7 OCCC1=CSC(Cl)=C1 AT10864 [1,1,0,0,0,0|1,0,1]=4 83 B9R1.21 N#CC1=NC(C=O)=CS1 D75278 [1,1,0,0,0,0|1,0,1]=4 84 B9R1.22 CC1=NC(Cl)=C(C=O)N1 AT26175 [1,1,0,0,0,0|2,0,0]=4 85 B9R1.22 CN1C=C(C=O)C(Cl)=N1 AT14259 [1,1,0,0,0,0|2,0,0]=4 86 B9R1.11 COC(=O)C1=CON=C1 F14140 [1,1,0,0,0,0|1,1,0]=4 87 B9R1.11 COC(=O)C1=CSN=C1 F14219 [1,1,0,0,0,0|1,0,0]=3 88 B9R1.41 CC1=C(C(=O)O)C=NS1 AT21135 [1,1,0,0,0,0|1,0,0]=3 89 B9R1.41 O=C(O)C1=C(Br)C=NS1 AT21094 [1,1,0,0,0,0|2,0,0]=4 90 B9R1.41 O=C(O)C1=CSC=C1F AT16774 [1,1,0,0,0,0|0,0,0]=2 91 B9R1.41 O=C(O)C1=CSN=C1Br AT21076 [1,1,0,0,0,0|1,0,0]=3 92 B9R1.41 O=C(O)C1=CSN=C1Cl AT21165 [1,1,0,0,0,0|1,0,0]=3 93 B9R1.41 O=C(O)C1=NOC=C1Br AT19731 [1,1,0,0,0,0|1,1,0]=4 94 B9R1.41 O=C(O)C1=NSC=C1Br AT21160 [1,1,0,0,0,0|1,0,0]=3 95 B11R1.3 NCC1=NC=C(C(=O)O)C=N1 AT18397 [0,1,0,0,0,1|1,0,0]=3 96 B11R1.3 NCC1=NC=C(C(N)=O)C=C1 O11498 [0,1,0,0,0,1|2,0,0]=4 97 B11R1.3 O=C(O)C1=CC=C(CF)C=C1 E72963 [0,1,0,0,0,1|1,0,0]=3 98 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT11670 [0,1,0,0,0,1|2,0,0]=4 99 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 W15910 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.21 CC1=C(S)C=C(C(=O)O)C=C1 D74668 [0,1,0,0,0,1|1,0,0]=3 101 B11R1.21 CC1=CC(C(=O)O)=NN=C1C AT17788 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.21 NC1=C(Br)C=CC(C(=O)O)=N1 F31272 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.21 NC1=CC(C(=O)O)=CN=C1F AT14227 [0,1,0,0,0,1|2,0,0]=4 104 B11R1.21 O=C(O)C1=CC(Cl)=C(F)C=N1 AT23489 [0,1,0,0,0,1|2,0,0]=4 105 B11R1.21 O=C(O)C1=NC(F)=C(Br)C=C1 AT22891 [0,1,0,0,0,1|2,0,0]=4 106 B11R1.21 [BH3-]C1=C(C)C=CC(C(N)=O)=C1 AC8800 [0,1,0,0,0,1|2,0,0]=4 107 B11R1.22 COC(=O)C1=CN=C(Br)N=C1 AT22353 [0,1,0,0,0,1|2,0,0]=4 108 B11R1.22 O=C(CO)C1=CN=C(Cl)C=C1 C91057 [0,1,0,0,0,1|2,0,0]=4 109 B11R1.166 CC1=C(C(=O)O)N=CC(Cl)=N1 AT24109 [0,1,0,0,0,1|2,0,0]=4 110 B11R1.166 NC1=CC(S)=C(C(=O)O)C=C1 AT21193 [0,1,0,0,0,1|2,0,0]=4 111 B11R1.166 O=C(O)C1=C(I)C=C(Br)N=C1 AT12762 [0,1,0,0,0,1|2,0,0]=4 112 B11R1.166 O=C(O)C1=C(I)C=C(Cl)N=C1 P12286 [0,1,0,0,0,1|2,0,0]=4 113 B11R1.166 O=C(O)C1=C(O)N=C(Br)C=C1 AC4834 [0,1,0,0,0,1|2,0,0]=4 114 B11R1.23 COC(=O)C1=CN=NC(C)=C1 E71799 [0,1,0,0,0,1|1,0,0]=3 115 B11R1.74 CC1=CC(C(=O)O)=CC(F)=N1 AT21700 [0,1,0,0,0,1|1,0,0]=3 116 B11R1.74 CC1=NC(Br)=NC(C(=O)O)=C1 AT21615 [0,1,0,0,0,1|1,0,0]=3 117 B11R1.74 CC1=NC(Cl)=NC(C(=O)O)=N1 51883 [0,1,0,0,0,1|2,0,0]=4 118 B11R1.74 NC1=CC(Br)=NC(C(=O)O)=C1 P19210 [0,1,0,0,0,1|2,0,0]=4 119 B11R1.74 NC1=NC(C(=O)O)=CC(Cl)=N1 D76794 [0,1,0,0,0,1|2,0,0]=4 120 B11R1.74 [2H]C1=CC([2H])=CC(C(=O)O)=C1 D99631 [0,1,0,0,0,1|2,0,0]=4 121 B11R1.159 CC1=CN=CC(C(=O)O)=C1C AT13149 [0,1,0,0,0,1|1,0,0]=3 122 B11R1.159 CC1=NC=CC(C(=O)O)=C1Br D88096 [0,1,0,0,0,1|1,0,0]=3 123 B11R1.159 NC1=CN=CC(C(=O)O)=C1N 94389 [0,1,0,0,0,1|2,0,0]=4 124 B11R1.159 O=C(O)C1=C(Cl)C(=O)NC=N1 AT18440 [0,1,0,0,0,1|2,0,0]=4 125 B11R1.159 O=C(O)C1=CN=CC(Br)=C1Br AT15963 [0,1,0,0,0,1|2,0,0]=4 126 B11R1.159 O=C(O)C1=CN=CC(Br)=C1Cl C72015 [0,1,0,0,0,1|2,0,0]=4 127 B11R1.159 O=C(O)C1=CN=CC(F)=C1Cl AT10270 [0,1,0,0,0,1|2,0,0]=4 128 B11R1.167 CC1=C(C(=O)O)C=C(N)N=C1 AT18131 [0,1,0,0,0,1|2,0,0]=4 129 B11R1.167 CC1=CC(C(=O)O)=C(Br)C=N1 AT24032 [0,1,0,0,0,1|1,0,0]=3 130 B11R1.167 CC1=CN=C(Cl)C=C1C(=O)O AT21681 [0,1,0,0,0,1|2,0,0]=4 131 B11R1.167 O=C(O)C1=CC(Br)=CN=C1I AC8600 [0,1,0,0,0,1|2,0,0]=4 132 B11R1.266 C#CC1=CC(C(=O)O)=NC=C1 AT13151 [0,1,0,0,0,1|1,0,1]=4 133 B11R1.266 CCC1=CC(C(=O)O)=CN=C1 D86036 [0,1,0,0,0,1|1,0,0]=3 134 B11R1.266 NCC1=CC(C(N)=O)=NC=C1 P18767 [0,1,0,0,0,1|2,0,0]=4 135 B11R1.266 O=CC1=CC(C(=O)O)=NC=C1 AT13154 [0,1,0,0,0,1|1,0,1]=4 136 B11R1.44 CCC1=CC=C(C(=O)OC)N1 D75267 [0,2,0,0,0,0|2,0,0]=4 137 B11R1.44 COC(=O)C1=CC=C(CN)S1 AT24854 [0,2,0,0,0,0|2,0,0]=4 138 B11R1.225 COC(=O)C1=C(Br)OC(C)=C1 D76216 [0,2,0,0,0,0|0,1,0]=3 139 B11R1.225 COC(=O)C1=C(O)N=C(C)S1 E10181 [0,2,0,0,0,0|2,0,0]=4 140 B11R1.225 COC(=O)C1=CN(C)N=C1Br AT10394 [0,2,0,0,0,0|2,0,0]=4 141 B11R1.865 COC(=O)C1=C(Br)C(C)=CS1 AT11764 [0,2,0,0,0,0|2,0,0]=4 142 B11R1.865 COC(=O)C1=CSC(N)=C1C 57783 [0,2,0,0,0,0|1,0,0]=3 143 B11R1.175 CC(=O)C1=CC=C(C(=O)O)N1 D86032 [0,2,0,0,0,0|2,0,0]=4 144 B11R1.175 O=C(O)C1=CC=C(C(F)F)S1 79338 [0,2,0,0,0,0|2,0,0]=4 145 B11R1.672 CC1=C(Cl)C(Cl)=C(C(=O)O)N1 60160 [0,2,0,0,0,0|2,0,0]=4 146 B11R1.49 O=CC1=C(C(=O)O)C=C(Br)S1 D75741 [0,2,0,0,0,0|1,0,0]=3 147 B11R1.673 CN1N=C(Cl)C(C(=O)O)=C1Cl AT10389 [0,2,0,0,0,0|2,0,0]=4 148 B11R1.64 COC1=C(C(=O)O)C=NN1C C77453 [0,2,0,0,0,0|2,0,0]=4 149 B11R1.20 CC1=CN=C(CC(=O)[O-])C=N1 C92933 [0,0,0,0,0,2|1,0,1]=4 150 B11R1.20 O=C(O)CC1=CN=C(Br)N=C1 D76259 [0,0,0,0,0,2|2,0,0]=4 151 B11R1.20 O=C(O)CC1=CN=C(F)C=C1 AT23306 [0,0,0,0,0,2|2,0,0]=4 152 B11R1.20 O=C(O)CC1=CNC(=O)C=C1 D86041 [0,0,0,0,0,2|2,0,0]=4 153 B11R1.157 O=C(O)CC1=CC(Cl)=CN=C1 AT23278 [0,0,0,0,0,2|2,0,0]=4 154 B11R1.157 O=C(O)CC1=CC(F)=NC=C1 AT23309 [0,0,0,0,0,2|2,0,0]=4 155 B11R1.157 O=C(O)CC1=NC=CC(Cl)=C1 C73248 [0,0,0,0,0,2|2,0,0]=4 156 B11R1.157 O=C(O)CC1=NC=CC(F)=C1 AT23307 [0,0,0,0,0,2|2,0,0]=4