0 B11R1.53 CCC1=C(C(C)=O)C=CN=C1 CL0371 [0,0,0,0,0,0|3,0,0]=3 1 B11R1.53 CCC1=C(C(N)=S)C=CC=C1 F13433 [0,0,0,0,0,0|3,1,0]=4 2 B11R1.53 CCC1=C([N+](=O)[O-])C=CC=N1 P12962 [0,0,0,0,0,0|3,0,0]=3 3 B11R1.53 COC1=C(C(=N)N)N=CC=C1 S10482 [0,0,0,0,0,0|4,0,0]=4 4 B11R1.53 COC1=C(C(N)=O)C=CC=N1 D87306 [0,0,0,0,0,0|3,0,0]=3 5 B11R1.53 COC1=C([C@H](C)N)N=CC=C1 90521 [0,0,0,0,0,0|3,0,1]=4 6 B11R1.53 COC1=CC=CN=C1C(N)=O D87880 [0,0,0,0,0,0|3,0,0]=3 7 B11R1.53 CSC1=C(C(=O)O)N=CC=C1 AT16224 [0,0,0,0,0,0|3,0,0]=3 8 B11R1.53 CSC1=NC=CN=C1C(C)C F18029 [0,0,0,0,0,0|2,0,1]=3 9 B11R1.53 NCC1=C([N+](=O)[O-])C=CC=N1 W13447 [0,0,0,0,0,0|4,0,0]=4 10 B11R1.53 O=C(O)C1=NC=CC=C1CO D77137 [0,0,0,0,0,0|3,0,0]=3 11 B11R1.53 O=C([O-])C1=NC=CC=C1CO AT20000 [0,0,0,0,0,0|3,0,0]=3 12 B11R1.53 O=CC1=C(C(=O)O)C=CC=N1 O10788 [0,0,0,0,0,0|3,0,1]=4 13 B11R1.53 O=CC1=CC=CN=C1C(=O)O D87924 [0,0,0,0,0,0|3,0,1]=4 14 B10R1.20 CCC1=CC=CN=C1C#N 50481 [1,0,0,0,0,0|2,0,1]=4 15 B10R1.20 CNC1=C(OC)C=CC=N1 77471 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.20 COC1=C(CN)N=CC=C1 O10088 [1,0,0,0,0,0|3,0,0]=4 17 B10R1.20 COC1=C(SC)C=CC=N1 F50798 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.20 COC1=CC=CN=C1CCl 27916 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.20 COC1=NC=CC=C1CN 36590 [1,0,0,0,0,0|3,0,0]=4 20 B10R1.20 COC1=NC=CN=C1C=O P10873 [1,0,0,0,0,0|1,0,0]=2 21 B10R1.20 COC1=NC=CN=C1CN C71765 [1,0,0,0,0,0|2,0,0]=3 22 B10R1.20 N#CC1=C(C=O)C=CC=N1 P10442 [1,0,0,0,0,0|2,0,1]=4 23 B10R1.20 N#CC1=CC=CN=C1C=O P10836 [1,0,0,0,0,0|2,0,1]=4 24 B10R1.61 CC(=O)C1=C(C)C=CN=C1 69949 [1,0,0,0,0,0|3,0,0]=4 25 B10R1.61 CC(=O)C1=C(C)C=NC=C1 28203 [1,0,0,0,0,0|3,0,0]=4 26 B10R1.61 CC(=O)C1=C(S)C=CC=C1 93483 [1,0,0,0,0,0|3,0,0]=4 27 B10R1.61 CC(=O)C1=CC=CNC1=O C10188 [1,0,0,0,0,0|2,0,1]=4 28 B10R1.61 CC(=O)C1=NC=CN=C1N P10974 [1,0,0,0,0,0|1,0,0]=2 29 B10R1.61 CC(=O)C1=NC=NC=C1C O10307 [1,0,0,0,0,0|2,0,0]=3 30 B10R1.61 CC(C)C1=NC=CN=C1Cl AT24532 [1,0,0,0,0,0|2,0,1]=4 31 B10R1.61 CC(C)C1=NC=CN=C1N 60031 [1,0,0,0,0,0|2,0,1]=4 32 B10R1.61 CC(C)C1=NC=CN=C1N W15952 [1,0,0,0,0,0|2,0,1]=4 33 B10R1.61 CC1=[13C](C(=O)O)C=CC=C1 D98685 [1,0,0,0,0,0|3,0,0]=4 34 B10R1.61 NC(=O)C1=C(O)N=CC=C1 D74336 [1,0,0,0,0,0|3,0,0]=4 35 B12R1.46 CCC1=NC=C(Br)C=C1[N+](=O)[O-] 38309 [0,1,0,0,0,0|3,0,0]=4 36 B12R1.46 COC1=C(C(N)=O)N=C(Cl)C=C1 AT12678 [0,1,0,0,0,0|3,0,0]=4 37 B12R1.57 CCC1=C(C(C)=O)C=CC(O)=C1 D88175 [0,1,0,0,0,0|2,0,0]=3 38 B12R1.57 COC1=C(C(C)=O)C=CC(Br)=N1 N13947 [0,1,0,0,0,0|2,0,0]=3 39 B12R1.57 COC1=C(C(C)=O)C=CC(O)=C1 W17789 [0,1,0,0,0,0|3,0,0]=4 40 B12R1.76 COC1=C(S(C)(=O)=O)C=CC=N1 F50797 [0,1,0,0,0,0|3,0,0]=4 41 B12R1.77 COC(=O)C1=C(CN)N=CC=C1 D87629 [0,1,0,0,0,0|2,0,0]=3 42 B12R1.77 COC(=O)C1=C(OC)N=CN=C1 AC6904 [0,1,0,0,0,0|3,0,0]=4 43 B12R1.77 COC(=O)C1=C(OC)N=NC=C1 F30440 [0,1,0,0,0,0|3,0,0]=4 44 B12R1.77 COC(=O)C1=CC=CN=C1CBr 90029 [0,1,0,0,0,0|2,0,0]=3 45 B12R1.77 COC(=O)C1=NC=CN=C1C#N F51594 [0,1,0,0,0,0|1,0,1]=3 46 B12R1.77 COC1=C(C(=O)CN)C=CC=C1 C74781 [0,1,0,0,0,0|3,0,0]=4 47 B12R1.77 COC1=C(C(=O)CO)C=CC=C1 AC5663 [0,1,0,0,0,0|3,0,0]=4 48 B12R1.261 CC(=O)C1=C(C(=O)O)C=CC=N1 O10637 [0,1,0,0,0,0|2,0,1]=4 49 B12R1.261 O=C(O)C1=NC=CN=C1C(F)F P18642 [0,1,0,0,0,0|2,0,0]=3 50 B12R1.283 CCOC1=C(C(N)=O)C=CC=N1 D75012 [0,1,0,0,0,0|2,0,0]=3 51 B12R1.437 COC1=NC=CC(Br)=C1C(=O)O C71764 [0,1,0,0,0,0|3,0,0]=4 52 B12R2.1081 C=C1CCCC2=C1C=CC=C2 D87874 [0,0,0,1,0,0|3,0,0]=4 53 B12R2.1081 Cl[C@H]1CCCC2=CC=CN=C21 P16790 [0,0,0,1,0,0|2,0,1]=4 54 B12R2.1081 N[C@H]1CCCC2=CC=CN=C21 22992 [0,0,0,1,0,0|2,0,1]=4 55 B12R2.1081 O=C1CCCC2=NC=CN=C12 P11622 [0,0,0,1,0,0|0,0,0]=1 56 B12R2.1081 O=C1CNCC2=C1C=CC=C2 F12400 [0,0,0,1,0,0|3,0,0]=4 57 B12R2.1081 O[C@H]1CCCC2=C1C=CC=N2 90007 [0,0,0,1,0,0|1,0,2]=4 58 B12R2.1081 O[C@H]1CCCC2=CC=CN=C21 AC7539 [0,0,0,1,0,0|1,0,2]=4 59 B12R2.2028 O=C1C[C@H](O)C2=C1C=CC=C2 93243 [0,0,0,1,0,0|3,0,0]=4 60 B12R2.2028 O=C1NC(=O)C2=NC=CN=C12 73842 [0,0,0,1,0,0|2,0,1]=4 61 B12R2.2028 O=C1N[C@@H](O)C2=C1C=CC=N2 C14231 [0,0,0,1,0,0|3,0,0]=4 62 B10R1.39 CCC1=C(C(=O)O)C=CO1 AT17500 [0,0,0,0,1,0|2,0,0]=3 63 B10R1.39 CCC1=C(C(=O)O)C=NO1 71632 [0,0,0,0,1,0|3,0,0]=4 64 B10R1.39 CCC1=C(C(=O)O)N=CO1 AT12735 [0,0,0,0,1,0|2,0,0]=3 65 B10R1.39 CCC1=C(C(=O)O)N=CS1 81006 [0,0,0,0,1,0|2,0,0]=3 66 B10R1.39 CCC1=C(C(=O)O)NC=N1 AT15438 [0,0,0,0,1,0|1,0,1]=3 67 B10R1.39 CCC1=C(C(=O)O)SC=C1 AT16411 [0,0,0,0,1,0|2,0,0]=3 68 B10R1.39 CCC1=C(C(=O)O)SN=N1 91094 [0,0,0,0,1,0|3,0,0]=4 69 B10R1.39 CCC1=NON=C1C(=O)O D85945 [0,0,0,0,1,0|2,0,0]=3 70 B10R1.39 CCN1C=CN=C1C(=O)[O-] AT15614 [0,0,0,0,1,0|2,0,0]=3 71 B10R1.39 CSC1=C(C(=O)O)SC=C1 AT16424 [0,0,0,0,1,0|3,0,0]=4 72 B12R1.75 COC1=CC=CN=C1CC(C)=O F31310 [0,0,0,0,0,1|2,0,0]=3 73 B9R1.15 CC1=C(C=O)C=NC=N1 O11269 [2,0,0,0,0,0|2,0,0]=4 74 B9R1.15 CC1=C(CBr)C=CC=N1 FD9046 [2,0,0,0,0,0|2,0,0]=4 75 B9R1.15 CC1=C(CBr)C=CC=N1 P11218 [2,0,0,0,0,0|2,0,0]=4 76 B9R1.15 CC1=C(CCl)C=CC=N1 P10970 [2,0,0,0,0,0|2,0,0]=4 77 B9R1.15 CC1=CC=CN=C1CBr D97530 [2,0,0,0,0,0|2,0,0]=4 78 B9R1.15 CC1=NC=CN=C1CCl P17257 [2,0,0,0,0,0|1,0,0]=3 79 B9R1.15 CC1=NC=CN=C1CN 38702 [2,0,0,0,0,0|1,0,0]=3 80 B9R1.15 CCC1=CC=CN=C1C 75814 [2,0,0,0,0,0|1,0,0]=3 81 B9R1.6 C[C@H](Br)C1=NC=CN=C1 C77147 [2,0,0,0,0,0|1,0,1]=4 82 B9R1.6 C[C@H](N)C1=NC=CN=C1 C93141 [2,0,0,0,0,0|1,0,1]=4 83 B9R1.6 C[C@H](N)C1=NC=CN=C1 C93144 [2,0,0,0,0,0|1,0,1]=4 84 B9R1.6 O=C([O-])C1=NC=CC=C1 T71798 [2,0,0,0,0,0|2,0,0]=4 85 B9R1.6 O=C([O-])C1=NN=CC=N1 D72030 [2,0,0,0,0,0|2,0,0]=4 86 B11R1.37 CNC1=C(OC)N=C(Br)C=N1 N11685 [1,1,0,0,0,0|2,0,0]=4 87 B11R1.41 CCNC1=C(OC)C=CC=N1 76883 [1,1,0,0,0,0|2,0,0]=4 88 B11R1.156 CC(=O)C1=C(Br)C=CN=C1Cl 55294 [1,1,0,0,0,0|2,0,0]=4 89 B11R1.156 CC1=NC=CC(Cl)=C1C(=O)O C16695 [1,1,0,0,0,0|2,0,0]=4 90 B11R1.159 CC(=O)C1=C(C)C(N)=CC=C1 O10268 [1,1,0,0,0,0|2,0,0]=4 91 B11R1.159 CC(=O)C1=C(C)C(O)=CC=C1 C76227 [1,1,0,0,0,0|2,0,0]=4 92 B11R1.159 CC1=C(O)C=CN=C1C(=O)O C11063 [1,1,0,0,0,0|2,0,0]=4 93 B11R1.166 CC(=O)C1=C(Br)C=C(Cl)C=N1 BL010230 [1,1,0,0,0,0|2,0,0]=4 94 B11R1.166 CC(=O)C1=C(Br)C=C(F)C=N1 D79871 [1,1,0,0,0,0|2,0,0]=4 95 B11R1.166 CC(=O)C1=CNC(=O)N=C1C S10254 [1,1,0,0,0,0|2,0,0]=4 96 B11R1.166 CC(=O)C1=NC=C(Br)C=C1F 83702 [1,1,0,0,0,0|2,0,0]=4 97 B11R1.166 CC(=O)C1=NC=C(Cl)N=C1Cl 58574 [1,1,0,0,0,0|1,0,0]=3 98 B11R1.166 CC1=CC(F)=CN=C1C(=O)O 55148 [1,1,0,0,0,0|2,0,0]=4 99 B11R1.166 CC1=CN=C(C(=O)O)C(N)=N1 70364 [1,1,0,0,0,0|2,0,0]=4 100 B11R1.167 CC(=O)C1=C(C)C=CC(Cl)=C1 F52542 [1,1,0,0,0,0|2,0,0]=4 101 B11R1.167 CC(=O)C1=CC(C)=CN=C1F N13305 [1,1,0,0,0,0|2,0,0]=4 102 B11R1.222 CC1=C(C(=O)CO)C=CC=C1 AC4310 [1,1,0,0,0,0|2,0,0]=4 103 B11R1.222 CCC(=O)C1=C(F)C=CC=N1 N14248 [1,1,0,0,0,0|2,0,0]=4 104 B11R1.222 CCC(=O)C1=CC=CN=C1Br N14264 [1,1,0,0,0,0|2,0,0]=4 105 B11R1.222 CCC(=O)C1=CC=CN=C1Cl N14262 [1,1,0,0,0,0|2,0,0]=4 106 B11R1.222 CCC(=O)C1=CC=CN=C1F N14261 [1,1,0,0,0,0|2,0,0]=4 107 B11R1.222 CCC(=O)C1=NC=CC=C1C N12289 [1,1,0,0,0,0|1,0,0]=3 108 B11R1.222 CNC(=O)C1=NC=CC=C1O C71661 [1,1,0,0,0,0|2,0,0]=4 109 B11R1.222 COC(=O)C1=NC=NC=C1C F53212 [1,1,0,0,0,0|2,0,0]=4 110 B11R1.222 O=C(CBr)C1=NC=CC=C1F F13389 [1,1,0,0,0,0|2,0,0]=4 111 B11R1.222 O=C(CF)C1=CC=CN=C1F AT10155 [1,1,0,0,0,0|2,0,0]=4 112 B11R1.49 CCC1=C(C(=O)O)N=C(Cl)S1 80817 [0,1,0,0,1,0|2,0,0]=4 113 B11R1.49 CCC1=C(C(=O)O)SC(Br)=N1 87851 [0,1,0,0,1,0|2,0,0]=4 114 B11R1.59 CCC1=C(C(=O)OC)C=CN1 F17904 [0,1,0,0,1,0|0,0,1]=3 115 B11R1.59 CCC1=C(C(=O)OC)C=NO1 F30617 [0,1,0,0,1,0|2,0,0]=4 116 B11R1.59 CCC1=C(C(=O)OC)SC=N1 87848 [0,1,0,0,1,0|1,0,0]=3 117 B11R1.59 COC(=O)C1=C(CCl)OC=C1 AT17457 [0,1,0,0,1,0|2,0,0]=4 118 B11R1.59 COC(=O)C1=C(CN)OC=N1 AT18694 [0,1,0,0,1,0|2,0,0]=4 119 B11R1.178 CC(=O)C1=NC=NN1C(C)C 81557 [0,1,0,0,1,0|1,0,0]=3 120 B11R1.178 CC(C)C1=C(C(=O)O)C=CO1 AT17510 [0,1,0,0,1,0|2,0,0]=4 121 B11R1.178 CC(C)C1=C(C(=O)O)N=CO1 AT13845 [0,1,0,0,1,0|2,0,0]=4 122 B11R1.178 CC(C)C1=C(C(=O)O)OC=C1 AT17168 [0,1,0,0,1,0|2,0,0]=4 123 B11R1.178 CC(C)C1=C(C(=O)O)SC=C1 AT16418 [0,1,0,0,1,0|2,0,0]=4 124 B11R1.178 CC(C)C1=NOC=C1C(=O)O AT22060 [0,1,0,0,1,0|2,0,0]=4 125 B11R1.178 CC(C)N1C=CN=C1C(=O)O AT15615 [0,1,0,0,1,0|2,0,0]=4 126 B11R1.178 CC(C)N1N=CN=C1C(=O)[O-] E72164 [0,1,0,0,1,0|2,0,0]=4 127 B11R1.193 CCCC1=C(C(=O)O)OC=N1 AT18686 [0,1,0,0,1,0|2,0,0]=4 128 B11R1.193 COCC1=C(C(=O)O)OC=C1 AT17181 [0,1,0,0,1,0|2,0,0]=4 129 B11R1.471 CCC1=NNC(N)=C1C(=O)O 93041 [0,1,0,0,1,0|2,0,0]=4 130 B11R1.471 CCN1N=CC(Br)=C1C(=O)O F30628 [0,1,0,0,1,0|2,0,0]=4 131 B11R1.471 CCN1N=CC(Cl)=C1C(=O)O F30590 [0,1,0,0,1,0|2,0,0]=4 132 B13R1.89 CCC1=C([C@@H](N)C(C)=O)C=CC=C1 N15555 [0,1,0,0,0,1|2,0,0]=4 133 B13R1.91 COC(=O)CC1=NC=CC=C1OC 82614 [0,1,0,0,0,1|2,0,0]=4 134 B13R1.380 CC(=O)NC1=C(CCO)C=CC=C1 AC6636 [0,1,0,0,0,1|2,0,0]=4 135 B13R1.2135 COC1=C(NC(C)=O)C(C)=CC=N1 AC6769 [0,1,0,0,0,1|2,0,0]=4 136 B13R1.2209 COC(=O)C1=C(OC)N=CC(Br)=N1 N12955 [0,2,0,0,0,0|1,0,0]=3 137 B13R1.2209 COC(=O)C1=CC(F)=CN=C1OC 85044 [0,2,0,0,0,0|2,0,0]=4 138 B13R1.356 CCNC1=C(C(=O)O)C=CC(Cl)=N1 E72106 [0,2,0,0,0,0|2,0,0]=4 139 B13R1.356 CCSC1=C(C(=O)O)N=CC(C)=C1 F50906 [0,2,0,0,0,0|2,0,0]=4 140 B13R1.2065 CCC1=C(C(=O)OC)C=CC(F)=C1 E72108 [0,2,0,0,0,0|2,0,0]=4 141 B13R1.2065 CNC(=O)C1=C(OC)N=C(Br)C=C1 C92975 [0,2,0,0,0,0|2,0,0]=4 142 B13R1.2065 COC(=O)C1=C(OC)N=C(C)C=C1 AC9086 [0,2,0,0,0,0|2,0,0]=4 143 B13R1.382 COC(=O)C1=C(CCN)C=CC=C1 34926 [0,2,0,0,0,0|2,0,0]=4 144 B13R1.464 CCCC(=O)C1=C(CC)C=CC=C1 N13975 [0,2,0,0,0,0|2,0,0]=4 145 B13R1.2357 CNC(=O)C1=C(F)C=CN=C1OC E71695 [0,2,0,0,0,0|2,0,0]=4 146 B13R1.2357 COC(=O)C1=C(Cl)C=CN=C1CBr C92969 [0,2,0,0,0,0|2,0,0]=4 147 B13R1.2357 COC(=O)C1=C(OC)N=CC=C1C 91447 [0,2,0,0,0,0|2,0,0]=4 148 B11R2.1 O=C1COC2=C1C=CC=N2 O11821 [1,0,0,1,0,0|2,0,0]=4 149 B11R2.106 O=C1CCCC2=C1NC=C2 F30748 [0,0,0,1,1,0|0,0,1]=3 150 B11R2.106 O=C1CCCC2=NNC=C12 D72453 [0,0,0,1,1,0|1,0,0]=3 151 B11R2.106 O=C1CCCN2C=CN=C12 AT24571 [0,0,0,1,1,0|1,0,0]=3 152 B11R2.106 O=C1COCC2=C1C=CN2 P13063 [0,0,0,1,1,0|1,0,1]=4 153 B11R2.106 O=C1NCCN2C=CN=C12 AT10378 [0,0,0,1,1,0|2,0,0]=4 154 B13R2.163 O=C1CCNC2=C(C=CC=N2)N1 AC6767 [0,0,0,1,0,1|2,0,0]=4 155 B13R2.328 CN1CC(=O)NC2=C1N=CC=C2 97250 [0,0,0,1,0,1|2,0,0]=4 156 B13R2.328 C[C@H]1CC(=O)NC2=C1C=CC=C2 F18223 [0,0,0,1,0,1|2,0,0]=4 157 B13R2.32 O=C1C2=C(C=CC=C2)CC[C@@H]1Cl 51879 [0,1,0,1,0,0|2,0,0]=4 158 B13R2.371 N[C@H]1CCC(=O)C2=C1C=CC=C2 73528 [0,1,0,1,0,0|2,0,0]=4 159 B13R2.371 O=C1CC[C@H](Br)C2=C1C=CC=C2 AT21616 [0,1,0,1,0,0|2,0,0]=4 160 B13R2.4818 CC1=CC=CC2=C1C(=O)CCC2 F17727 [0,1,0,1,0,0|2,0,0]=4 161 B9R1.14 CCC1=NNC=C1C=O O10999 [1,0,0,0,1,0|1,0,0]=3 162 B9R1.14 COC1=NNC=C1C=O P10701 [1,0,0,0,1,0|2,0,0]=4 163 B9R1.41 CC(=O)C1=C(Br)C=CO1 AT17466 [1,0,0,0,1,0|2,0,0]=4 164 B9R1.41 CC(=O)C1=C(O)C=CS1 AT16388 [1,0,0,0,1,0|2,0,0]=4 165 B9R1.41 CC1=C(C(=O)Cl)OC=N1 AT23456 [1,0,0,0,1,0|2,0,0]=4 166 B9R1.41 CC1=C(C(N)=O)N=CO1 58493 [1,0,0,0,1,0|2,0,0]=4 167 B9R1.41 CC1=CON=C1C(N)=O 95085 [1,0,0,0,1,0|2,0,0]=4 168 B9R1.41 CN1C=CN=C1C(=O)Cl AT15683 [1,0,0,0,1,0|2,0,0]=4 169 B9R1.41 CN1N=CN=C1C(=O)O AT21353 [1,0,0,0,1,0|2,0,0]=4