0 B12R1.4 C#CC1=CC=C(NC(C)=O)C=C1 D75638 [0,0,0,0,0,0|2,0,1]=3 1 B12R1.4 CC(=O)NC1=CC=C(O[13CH3])C=C1 41458 [0,0,0,0,0,0|1,0,0]=1 2 B12R1.4 COC1=CN=C(CC(=O)[O-])C=N1 AT23465 [0,0,0,0,0,0|3,0,0]=3 3 B11R1.20 CC1=CN=C(CC(=O)[O-])C=N1 C92933 [1,0,0,0,0,0|3,0,0]=4 4 B11R1.20 C[C@H](N)CC1=CC=C(I)C=C1 A10374 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.20 O=C(O)CC1=CN=C(F)C=C1 AT23306 [1,0,0,0,0,0|3,0,0]=4 6 B11R1.20 O=C(O)CC1=CNC(=O)C=C1 D86041 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.83 C#CCC1=CC=C(OC)C=C1 D75643 [1,0,0,0,0,0|0,0,2]=3 8 B11R1.83 CNCC1=CC=C(SC)C=C1 D76957 [1,0,0,0,0,0|1,1,0]=3 9 B11R1.83 COC1=NC=C(CCCl)C=C1 AC9638 [1,0,0,0,0,0|2,0,1]=4 10 B11R1.83 N#CC1=CC=C(CC=O)C=C1 O11066 [1,0,0,0,0,0|2,0,0]=3 11 B13R1.4 CS(=O)(=O)CC1=CC=C(C=O)C=C1 C72969 [0,1,0,0,0,0|3,0,0]=4 12 B13R1.5 COC(=O)CC1=NC=C(OC)N=C1 AT23464 [0,1,0,0,0,0|2,0,0]=3 13 B13R1.35 CSC1=C(Cl)C=C(CC(=O)O)C=C1 82964 [0,1,0,0,0,0|1,1,0]=3 14 B13R1.36 CCC1=CC=C([C@@H](N)[C@H](C)O)C=C1 N15707 [0,1,0,0,0,0|1,0,2]=4 15 B13R1.36 COC1=CC=C([C@@H](N)[C@H](C)O)C=C1 N15672 [0,1,0,0,0,0|0,0,2]=3 16 B13R1.142 C#CCC1=CC=C(NC(C)=O)C=C1 D75646 [0,1,0,0,0,0|2,0,1]=4 17 B13R1.142 CC(C)CC1=CC=C(CCO)C=C1 F19319 [0,1,0,0,0,0|2,0,1]=4 18 B13R1.142 CCNC1=CC=C(NC(C)=O)C=C1 D75876 [0,1,0,0,0,0|2,0,0]=3 19 B13R1.142 C[13CH2]OC1=CC=C(NC(C)=O)C=C1 41456 [0,1,0,0,0,0|1,0,0]=2 20 B13R1.585 CC(=O)C1=CC=C(CN(C)C)C=C1 D86034 [0,1,0,0,0,0|3,0,0]=4 21 B13R1.653 COC1=CC(I)=C(CC(=O)O)C=C1 AT25195 [0,1,0,0,0,0|1,0,0]=2 22 B13R1.653 COC1=CC=C(CC(=O)O)C(Cl)=N1 AT21642 [0,1,0,0,0,0|2,0,0]=3 23 B13R2.2121 CNC1=CC2=C(C=C1)N=C(C)O2 AT25261 [0,0,0,1,0,0|2,0,1]=4 24 B13R2.2121 COC1=CC2=C(C=C1)CC(=O)C2 I11320 [0,0,0,1,0,0|0,0,0]=1 25 B13R2.2121 COC1=CC2=C(C=C1)OC(=O)N2 AC6094 [0,0,0,1,0,0|2,0,0]=3 26 B13R2.2121 COC1=CC2=C(C=C1)OC(N)=N2 AC6530 [0,0,0,1,0,0|3,0,0]=4 27 B13R2.2121 COC1=CC2=C(C=N1)CC(=O)N2 D72983 [0,0,0,1,0,0|2,0,0]=3 28 B13R2.2121 COC1=CC2=C(C=N1)NC(=O)C2 D72973 [0,0,0,1,0,0|2,0,0]=3 29 B13R2.2121 COC1=NC2=C(C=C1)NC(=O)C2 C73388 [0,0,0,1,0,0|2,0,0]=3 30 B13R2.2121 O=C1CC2=C(C=C(CO)C=C2)N1 AT22550 [0,0,0,1,0,0|3,0,0]=4 31 B13R2.2121 O=CC1=CC2=C(C=C1)CC(=O)N2 D75814 [0,0,0,1,0,0|3,0,0]=4 32 B13R2.2121 O=CC1=CC2=C(C=C1)NC(=O)C2 AT23768 [0,0,0,1,0,0|3,0,0]=4 33 B11R1.3 COC1=CN=C([C@H](C)N)C=C1 N14204 [0,0,0,0,1,0|2,0,1]=4 34 B11R1.3 O=C(O)C1=CC=C(CF)C=C1 E72963 [0,0,0,0,1,0|3,0,0]=4 35 B10R1.1 O=CCC1=CN=C(Br)C=C1 AC9639 [2,0,0,0,0,0|2,0,0]=4 36 B10R1.18 CC(=O)CC1=NC=CC=N1 P10714 [2,0,0,0,0,0|2,0,0]=4 37 B10R1.18 O=C(Cl)NC1=CC=CC=C1 D86031 [2,0,0,0,0,0|2,0,0]=4 38 B10R1.18 O=C(O)CC1=CC=CC=C1 AT24078 [2,0,0,0,0,0|1,0,0]=3 39 B10R1.3 CCC1=NC=C(C=O)C=C1 53643 [2,0,0,0,0,0|2,0,0]=4 40 B10R1.3 CNC1=CC=C(NC)C=C1 AT11002 [2,0,0,0,0,0|2,0,0]=4 41 B12R1.20 CC1=CC=C([C@@H](C)C(=O)O)C=C1 Y11047 [1,1,0,0,0,0|1,0,0]=3 42 B12R1.20 CC1=CC=C([C@@H](F)C(=O)O)C=C1 AC9335 [1,1,0,0,0,0|1,0,0]=3 43 B12R1.20 CC1=CC=C([C@@H](N)[C@H](C)O)C=C1 N15706 [1,1,0,0,0,0|0,0,2]=4 44 B12R1.20 C[C@@H](C(=O)O)C1=CC=C(Br)C=C1 D85983 [1,1,0,0,0,0|2,0,0]=4 45 B12R1.20 C[C@@H](C(=O)O)C1=CC=C(Br)C=C1 D86053 [1,1,0,0,0,0|2,0,0]=4 46 B12R1.20 C[C@@H](C(=O)O)C1=CC=C(Br)C=C1 D87730 [1,1,0,0,0,0|2,0,0]=4 47 B12R1.20 C[C@H](O)[C@H](N)C1=CC=C(O)C=C1 N15679 [1,1,0,0,0,0|0,0,2]=4 48 B12R1.20 NC1=CC=C([C@@H](N)C(=O)O)C=C1 N14372 [1,1,0,0,0,0|2,0,0]=4 49 B12R1.106 C[S@](=N)(=O)CC1=CC=C(Cl)C=C1 E72405 [1,1,0,0,0,0|2,0,0]=4 50 B12R1.233 CC1=CC=C(CC(=O)O)C(Cl)=N1 AT21641 [1,1,0,0,0,0|2,0,0]=4 51 B12R1.233 O=C(O)CC1=C(I)C=C(Br)C=C1 D85730 [1,1,0,0,0,0|2,0,0]=4 52 B12R1.233 O=C(O)CC1=C(I)C=C(Cl)C=C1 D85731 [1,1,0,0,0,0|2,0,0]=4 53 B12R1.233 O=C(O)CC1=C(I)C=C(F)C=C1 AT25194 [1,1,0,0,0,0|2,0,0]=4 54 B12R1.71 C#CCCC1=CC=C(OC)C=C1 D75652 [1,1,0,0,0,0|0,0,2]=4 55 B12R1.288 C\C=C\C1=CC(O)=C(OC)C=C1 A11367 [1,1,0,0,0,0|0,0,1]=3 56 B12R1.452 COC1=CC(Br)=C([C@H](C)N)C=C1 C92025 [0,1,0,0,1,0|1,0,1]=4 57 B12R1.452 COC1=CC(Br)=C([C@H](C)N)C=C1 C92056 [0,1,0,0,1,0|1,0,1]=4 58 B12R1.452 COC1=CC(Cl)=C([C@H](C)N)C=C1 E72732 [0,1,0,0,1,0|1,0,1]=4 59 B14R1.3 CSC1=CC=C(C[C@H](N)C(=O)O)C=C1 D74869 [0,1,0,0,0,1|1,1,0]=4 60 B14R1.7 COC(=O)[C@H](N)C1=CC=C(C#N)C=C1 56713 [0,2,0,0,0,0|2,0,0]=4 61 B14R1.7 COC(=O)[C@H](N)C1=CC=C(C#N)C=C1 56721 [0,2,0,0,0,0|2,0,0]=4 62 B14R1.3276 COC(=O)CC1=CC(Br)=C(OC)C=N1 AC3424 [0,2,0,0,0,0|1,0,0]=3 63 B14R1.3651 COC1=C(C#N)C=C(CC(=O)O)C=C1 AT14495 [0,2,0,0,0,0|1,0,0]=3 64 B14R1.3652 COC1=C(C)C=C([C@@H](N)[C@H](C)O)C=C1 N15979 [0,2,0,0,0,0|0,0,2]=4 65 B14R1.3652 COC1=C(Cl)C=C([C@@H](N)[C@H](C)O)C=C1 N15966 [0,2,0,0,0,0|0,0,2]=4 66 B14R1.3652 COC1=C(F)C=C([C@@H](N)[C@H](C)O)C=C1 N15962 [0,2,0,0,0,0|0,0,2]=4 67 B14R1.3652 COC1=C(O)C=C([C@@H](N)C(C)C)C=C1 Y13746 [0,2,0,0,0,0|1,0,1]=4 68 B14R1.3652 COC1=C(O)C=C([C@@H](O)C(=O)O)C=C1 D73864 [0,2,0,0,0,0|1,0,0]=3 69 B14R1.102 COC1=CC(C)=C([C@@H](N)[C@H](C)O)C=C1 N15976 [0,2,0,0,0,0|0,0,2]=4 70 B14R1.102 COC1=CC(Cl)=C([C@@H](N)C(=O)O)C=C1 AC1515 [0,2,0,0,0,0|1,0,0]=3 71 B14R1.102 COC1=CC(Cl)=C([C@@H](N)[C@H](C)O)C=C1 N16322 [0,2,0,0,0,0|0,0,2]=4 72 B14R1.102 COC1=CC(F)=C([C@@H](N)[C@H](C)O)C=C1 N16299 [0,2,0,0,0,0|0,0,2]=4 73 B14R1.68 C#CCNC1=CC=C(NC(C)=O)C=C1 D75667 [0,2,0,0,0,0|2,0,0]=4 74 B12R2.606 CC1=CC2=C(C=N1)CC(=O)N2 D72985 [1,0,0,1,0,0|2,0,0]=4 75 B12R2.606 O=C1NC2=C(C=C(O)C=C2)S1 AC8237 [1,0,0,1,0,0|2,0,0]=4 76 B12R2.9 CNC1=CC=C(C2CC2)C=C1 AC8470 [1,0,0,1,0,0|1,0,1]=4 77 B12R2.44 CSC1=CC2=C(C=C1)CNC2 84321 [1,0,0,1,0,0|1,1,0]=4 78 B14R2.134 COC1=CC2=C(C=C1)NCC(=O)N2 AT16885 [0,0,0,1,0,1|1,0,0]=3 79 B14R2.134 COC1=CC2=C(N=C1)NCC(=O)N2 97256 [0,0,0,1,0,1|2,0,0]=4 80 B14R2.2496 COC1=CC2=C(C=C1)NCC2(C)C C90694 [0,0,0,1,0,1|1,0,1]=4 81 B14R2.2332 COC1=CC2=C(C=C1)C[C@H](N)CO2 96396 [0,1,0,1,0,0|1,0,1]=4 82 B14R2.2332 COC1=CC2=C(C=C1)C[C@H](N)CO2 96397 [0,1,0,1,0,0|1,0,1]=4 83 B14R2.2332 COC1=CC2=C(C=C1)C[C@H](N)CO2 96399 [0,1,0,1,0,0|1,0,1]=4 84 B14R2.2332 N#CC1=CC2=C(C=C1)CC(=O)NC2 F53147 [0,1,0,1,0,0|2,0,0]=4 85 B14R2.3304 COC1=CC2=C(C=C1)N=C(CN)S2 D73516 [0,1,0,1,0,0|1,1,0]=4 86 B14R2.3304 COC1=CC2=C(C=C1)N=C(CO)S2 D73491 [0,1,0,1,0,0|1,1,0]=4 87 B14R2.3302 COC1=C(Cl)C2=C(N=C1)NC(=O)C2 P11549 [0,1,0,1,0,0|2,0,0]=4 88 B14R2.6400 O=C1CC2=C(C=CC(CCCl)=C2)N1 F18606 [0,1,0,1,0,0|2,0,0]=4 89 B10R1.13 CC(=O)C1=NC=C(O)C=N1 AT23878 [1,0,0,0,1,0|2,0,0]=4 90 B10R1.13 C[S@](=O)C1=CC=C(Br)C=C1 F50249 [1,0,0,0,1,0|2,0,0]=4 91 B10R1.13 C[S@](=O)C1=CC=C(Br)C=C1 F50317 [1,0,0,0,1,0|2,0,0]=4 92 B10R1.13 O=C(F)C1=CC=C(F)C=C1 AT22483 [1,0,0,0,1,0|2,0,0]=4 93 B10R1.96 COC1=NOC(CC=O)=C1 AT19583 [1,0,0,0,1,0|2,0,0]=4 94 B10R1.31 COC1=NSC(C(C)=O)=C1 AT11832 [0,0,0,0,2,0|2,0,0]=4 95 B12R1.438 COC1=CC(CC(=O)O)=CN=C1 AT23273 [0,0,0,0,1,1|1,0,0]=3