0 B12R1.27 C[C@@H](CN)OCC1=CC=CC=C1 AT22581 [0,0,0,0,0,0|2,0,1]=3 1 B12R1.27 C[C@@H](CO)OCC1=CC=CC=C1 F31051 [0,0,0,0,0,0|2,0,1]=3 2 B12R1.27 NC[C@@H](F)CCC1=CC=CC=C1 D76606 [0,0,0,0,0,0|3,0,1]=4 3 B13R1.42 [C-]#[N+]CC(=O)OCC1=CC=CC=C1 AC8601 [0,1,0,0,0,0|0,0,1]=2 4 B13R1.254 O=S(=O)(CCl)NCC1=CC=CC=C1 AT24227 [0,1,0,0,0,0|3,0,0]=4 5 B13R1.351 O=C(O)C(=O)OCC1=CC=CC=C1 D76053 [0,1,0,0,0,0|1,0,1]=3 6 B13R1.417 CC[C@@H](CO)NCC1=CC=CC=C1 AT20450 [0,1,0,0,0,0|1,0,2]=4 7 B13R2.10 O=C1CC[C@@H](C2=CC=NC=C2)N1 AT26736 [0,0,0,1,0,0|2,0,0]=3 8 B13R2.10 O=C1CC[C@H](C2=CC=CC=C2)C1 94454 [0,0,0,1,0,0|1,0,0]=2 9 B13R2.10 O=C1NC[C@@H](C2=NC=CC=C2)N1 AC4396 [0,0,0,1,0,0|3,0,0]=4 10 B11R1.40 CNC(=O)NC1=CC=CC=C1 D77088 [0,0,0,0,1,0|2,0,0]=3 11 B11R1.40 COC(=N)CC1=CC=CC=C1 C10559 [0,0,0,0,1,0|2,0,0]=3 12 B11R1.40 COC(=O)CC1=NN=CC=C1 37155 [0,0,0,0,1,0|3,0,0]=4 13 B11R1.40 N[C@H](CF)CC1=CC=CC=C1 AC6790 [0,0,0,0,1,0|2,0,1]=4 14 B11R1.40 N[C@H](CF)CC1=CC=CC=C1 AC6791 [0,0,0,0,1,0|2,0,1]=4 15 B12R1.252 C[C@H](N)COCC1=CC=CC=C1 75113 [1,1,0,0,0,0|0,0,1]=3 16 B12R1.43 N[13C@@H](CC1=CC=CC=C1)C(=O)O D98682 [1,1,0,0,0,0|2,0,0]=4 17 B12R1.107 C[C@H](NC(N)=O)C1=CC=CC=C1 C11623 [1,1,0,0,0,0|2,0,0]=4 18 B12R1.226 CC(=O)NCC1=NC(N)=CC=C1 D79722 [1,1,0,0,0,0|2,0,0]=4 19 B12R1.34 COC(=O)[C@H](C)C1=NC=CC=C1 AT23841 [0,1,0,0,1,0|2,0,0]=4 20 B12R1.50 COC(=O)CC1=CC(Cl)=CN=C1 AT23279 [0,1,0,0,1,0|2,0,0]=4 21 B12R1.50 O=C(CBr)CC1=CC=CC(Br)=C1 78583 [0,1,0,0,1,0|1,0,0]=3 22 B12R1.371 COC(=O)CC1=CC=CN=C1Cl AT23266 [0,1,0,0,1,0|2,0,0]=4 23 B14R1.520 CCOC(=O)\C=C/CC1=CC=CC=C1 61580 [0,1,0,0,0,1|1,0,0]=3 24 B14R1.11 COC(=O)C[C@H](N)C1=CC=CC(Br)=C1 N13152 [0,2,0,0,0,0|2,0,0]=4 25 B14R1.85 COC(=O)[C@H](O)[C@H](N)C1=CC=CC=C1 F19535 [0,2,0,0,0,0|2,0,0]=4 26 B14R1.77 COC(=O)CCC1=CC(CO)=CC=C1 D78756 [0,2,0,0,0,0|2,0,0]=4 27 B14R1.156 O=CCNC(=O)OCC1=CC=CC=C1 AT22787 [0,2,0,0,0,0|0,0,1]=3 28 B14R1.979 OCC[C@@H](CO)OCC1=CC=CC=C1 AT26572 [0,2,0,0,0,0|0,0,2]=4 29 B14R1.1007 COC(=O)[C@@H](Br)CC1=C(Cl)C=CC=C1 D75954 [0,2,0,0,0,0|2,0,0]=4 30 B14R1.1007 COC(=O)[C@@H](N)CC1=C(C)C=CC=C1 D74765 [0,2,0,0,0,0|2,0,0]=4 31 B12R2.2 C1=CC=C([C@@H]2CCON2)C=C1 E71447 [1,0,0,1,0,0|2,0,0]=4 32 B12R2.23 O[C@@H]1CO[C@@H]1C2=CC=CC=C2 E73295 [1,0,0,1,0,0|1,0,1]=4 33 B12R2.23 O[C@H]1CO[C@@H]1C2=CC=CC=C2 E73297 [1,0,0,1,0,0|1,0,1]=4 34 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 W16102 [1,0,0,1,0,0|2,0,0]=4 35 B12R2.1081 C[C@@H]1NCCC2=C1C=CC=C2 W16103 [1,0,0,1,0,0|2,0,0]=4 36 B12R2.22 O=C1CC(C2=CC=NC=C2)C1 F53800 [1,0,0,1,0,0|2,0,0]=4 37 B12R2.24 O=C1CC2=C(C=CN=C2)CN1 86460 [1,0,0,1,0,0|2,0,0]=4 38 B12R2.3190 CC(=O)[C@@H]1CC2=C1C=CC=C2 E72984 [1,0,0,1,0,0|1,0,0]=3 39 B12R2.3190 O=C(Cl)[C@@H]1CC2=C1C=CC=C2 E73149 [1,0,0,1,0,0|2,0,0]=4 40 B14R2.31 OC1CCC1OCC2=CC=CC=C2 AT22842 [0,0,0,1,0,1|0,0,2]=4 41 B14R2.68 O=C1CN[C@H](C2=CC=CC=C2)CO1 AT19643 [0,0,0,1,0,1|1,0,0]=3 42 B14R2.68 O=C1NN=C(C2=CC=CC=C2)CO1 D76100 [0,0,0,1,0,1|2,0,0]=4 43 B14R2.21 C[C@@H]1CNC[C@@H](C2=CC=CC=C2)O1 F19006 [0,1,0,1,0,0|1,0,1]=4 44 B14R2.21 C[C@H]1CNC[C@@H](C2=CC=CC=C2)O1 F19005 [0,1,0,1,0,0|1,0,1]=4 45 B14R2.21 O=C1CCC[C@H](C2=CC=CC=C2)C1 T72643 [0,1,0,1,0,0|1,0,0]=3 46 B14R2.21 O=C1CCC[C@H](C2=CC=NC=C2)C1 79704 [0,1,0,1,0,0|2,0,0]=4 47 B14R2.21 O=C1CCC[C@H](C2=CN=CC=C2)C1 79669 [0,1,0,1,0,0|2,0,0]=4 48 B14R2.20 O=C1CC[C@H](C2=CC=C(Cl)C=C2)C1 53473 [0,1,0,1,0,0|1,0,0]=3 49 B14R2.20 O=C1CC[C@H](C2=CC=C(F)C=C2)C1 53470 [0,1,0,1,0,0|1,0,0]=3 50 B14R2.22 O=C1CC[C@@H](C2=CC=CC(Br)=C2)N1 74694 [0,1,0,1,0,0|1,0,0]=3 51 B14R2.598 CC1NC(=O)CC1C2=CC=CC=C2 D76767 [0,1,0,1,0,0|1,0,0]=3 52 B14R2.741 N[C@H]1CC2=C(C=CC=C2)CNC1=O AT22337 [0,1,0,1,0,0|1,0,0]=3 53 B14R2.741 N[C@H]1CC2=C(C=CC=C2)CNC1=O AT22338 [0,1,0,1,0,0|1,0,0]=3 54 B10R1.18 CC(=O)CC1=NC=CC=N1 P10714 [1,0,0,0,1,0|2,0,0]=4 55 B10R1.18 O=C(Cl)NC1=CC=CC=C1 D86031 [1,0,0,0,1,0|2,0,0]=4 56 B10R1.18 O=C(O)CC1=CC=CC=C1 AT24078 [1,0,0,0,1,0|1,0,0]=3