0 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [0,0,0,0,0,0|4,0,0]=4 1 B10R1.18 O=C(O)CC1=NN=CC=C1 P15950 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.8 CSCC1=NC=CC=C1 W19655 [1,0,0,0,0,0|3,0,0]=4 3 B9R1.8 NNCC1=CC=NC=C1 78931 [1,0,0,0,0,0|3,0,0]=4 4 B9R1.8 [C-]#[N+]CC1=NC=CC=C1 78723 [1,0,0,0,0,0|3,0,0]=4 5 B11R1.20 C[C@H](N)CC1=CC=C(Br)C=C1 Y14339 [0,1,0,0,0,0|2,0,1]=4 6 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [0,1,0,0,0,0|1,0,0]=2 7 B11R1.20 O=C(O)CC1=CN=C(Cl)N=C1 D76258 [0,1,0,0,0,0|2,0,0]=3 8 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 Y10854 [0,1,0,0,0,0|1,0,1]=3 9 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 N15521 [0,1,0,0,0,0|1,0,1]=3 10 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y10855 [0,1,0,0,0,0|1,0,1]=3 11 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y11162 [0,1,0,0,0,0|1,0,1]=3 12 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 D78838 [0,1,0,0,0,0|0,0,0]=1 13 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13611 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13862 [0,1,0,0,0,0|2,0,1]=4 15 B11R1.40 COC(=O)CC1=CN=NC=C1 37090 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.40 C[C@@H](CO)OC1=CC=CC=C1 98059 [0,1,0,0,0,0|2,0,1]=4 17 B11R1.86 C[C@H](N)CC1=C(F)C=CC=C1 D96033 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,1,0,0,0,0|1,0,0]=2 19 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,1,0,0,0,0|1,0,0]=2 20 B11R1.157 C[C@H](N)CC1=CC=CC(Cl)=C1 D96393 [0,1,0,0,0,0|2,0,1]=4 21 B11R1.157 NC1=CC=CC(CC(=O)O)=N1 F18201 [0,1,0,0,0,0|1,0,0]=2 22 B11R1.509 NS(=O)(=O)CC1=CC=NC=C1 F53743 [0,1,0,0,0,0|2,0,1]=4 23 B11R2.4 N[C@H]1C[C@H]1C2=CC=CC=C2 P19281 [0,0,0,1,0,0|2,0,1]=4 24 B11R2.10 NC1=NC2=C(C=NC=C2)O1 C72074 [0,0,0,1,0,0|3,0,0]=4 25 B11R2.10 O=C1CC2=C(N=CN=C2)N1 38039 [0,0,0,1,0,0|3,0,0]=4 26 B9R1.13 O=C(O)CC1=CN=CO1 AC2863 [0,0,0,0,1,0|2,0,0]=3 27 B9R1.13 O=C(O)CC1=COC=C1 D96340 [0,0,0,0,1,0|1,0,0]=2 28 B11R1.91 O=C(O)CCC1=NC=CC=N1 F13615 [0,0,0,0,0,1|2,0,0]=3 29 B11R1.91 O=C(O)CNC1=CN=CC=C1 C75069 [0,0,0,0,0,1|1,0,0]=2 30 B10R1.1 OC1=CC=C(CCF)C=C1 W16630 [1,1,0,0,0,0|1,0,1]=4 31 B10R1.10 OCCC1=CC(F)=CN=C1 P21101 [1,1,0,0,0,0|1,0,1]=4 32 B10R1.15 C=C[C@H](N)C1=CC=CC=C1 Y10835 [1,1,0,0,0,0|1,0,0]=3 33 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [1,1,0,0,0,0|1,0,1]=4 34 B10R1.17 NNCCC1=CC=CC=C1 74134 [1,1,0,0,0,0|1,0,1]=4 35 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [0,1,0,0,1,0|1,0,1]=4 36 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [0,1,0,0,1,0|2,0,0]=4 37 B10R1.61 O=C(O)C1=C(F)C=NC=N1 P13931 [0,1,0,0,1,0|2,0,0]=4 38 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [0,1,0,0,1,0|1,0,0]=3 39 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [0,1,0,0,1,0|2,0,0]=4 40 B10R1.113 CC1=CC(C(=O)O)=CN=N1 P12606 [0,1,0,0,1,0|2,0,0]=4 41 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [0,1,0,0,1,0|2,0,0]=4 42 B10R1.113 O=C(O)C1=CC(Cl)=CN=N1 C71768 [0,1,0,0,1,0|2,0,0]=4 43 B10R1.23 C[C@@H](C(=O)O)C1=COC=C1 AC9306 [0,1,0,0,1,0|1,0,0]=3 44 B10R1.54 CC1=NC(CC(=O)O)=CO1 E70433 [0,1,0,0,1,0|2,0,0]=4 45 B12R1.21 O=C(O)CCC1=CN=C(F)C=C1 72627 [0,1,0,0,0,1|1,0,0]=3 46 B12R1.27 COC(=O)\C=C\C1=CC=NC=C1 D75467 [0,1,0,0,0,1|1,0,1]=4 47 B12R1.107 N[C@@H](CC(=O)O)C1=CC=NC=C1 D85212 [0,1,0,0,0,1|1,0,0]=3 48 B12R1.107 N[C@@H](CC(=O)O)C1=NC=CC=C1 D85249 [0,1,0,0,0,1|1,0,0]=3 49 B12R1.125 CC1=C(CCC(=O)O)C=CN=C1 72786 [0,1,0,0,0,1|1,0,0]=3 50 B12R1.125 O=C(O)CCC1=C(Br)C=CC=N1 F30873 [0,1,0,0,0,1|1,0,0]=3 51 B12R1.226 CC1=CC(CCC(=O)O)=NC=C1 71960 [0,1,0,0,0,1|1,0,0]=3 52 B12R1.226 N=C(N)NCC1=CC=CC(I)=C1 A10378 [0,1,0,0,0,1|2,0,0]=4 53 B12R1.226 O=C(O)COC1=NC=CC(Cl)=C1 W18283 [0,1,0,0,0,1|1,0,0]=3 54 B12R1.20 NC1=CC=C([C@@H](N)C(=O)O)C=C1 C76186 [0,2,0,0,0,0|0,0,0]=2 55 B12R1.49 COC(=O)CC1=CN=C(Br)C=N1 P17446 [0,2,0,0,0,0|2,0,0]=4 56 B12R1.49 COC(=O)CC1=CN=C(Cl)N=C1 P19981 [0,2,0,0,0,0|2,0,0]=4 57 B12R1.49 COC(=O)CC1=NC=C(O)C=N1 72519 [0,2,0,0,0,0|2,0,0]=4 58 B12R1.49 N[C@H](CO)CC1=CC=C(Cl)C=C1 Y14423 [0,2,0,0,0,0|1,0,1]=4 59 B12R1.233 O=C(O)CC1=CN=C(Cl)C=C1Cl W18894 [0,2,0,0,0,0|1,0,0]=3 60 B12R1.124 N[C@@H](C(=O)O)C1=C(O)C=CC=C1 Y11226 [0,2,0,0,0,0|0,0,0]=2 61 B12R1.225 CC1=CC=CC([C@@H](C)C(=O)O)=C1 Y11075 [0,2,0,0,0,0|0,0,0]=2 62 B12R1.225 N[C@@H](C(=O)O)C1=CC=CC(Cl)=C1 Y11001 [0,2,0,0,0,0|0,0,0]=2 63 B12R1.478 O=C(O)[C@H](CO)C1=CC=CC=C1 C91447 [0,2,0,0,0,0|0,0,0]=2 64 B12R1.478 O=C(O)[C@H](CO)C1=CC=CC=C1 C91448 [0,2,0,0,0,0|0,0,0]=2 65 B12R1.32 CCOC(=O)CC1=NN=CC=C1 P11834 [0,2,0,0,0,0|2,0,0]=4 66 B12R1.32 CCOC(=O)NC1=NC=CC=C1 D96330 [0,2,0,0,0,0|2,0,0]=4 67 B12R1.50 COC(=O)CC1=CC(=O)NC=N1 Y14774 [0,2,0,0,0,0|2,0,0]=4 68 B12R1.224 CC1=CC=CC(CC(=O)O)=C1N 78656 [0,2,0,0,0,0|0,0,0]=2 69 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [1,0,0,1,0,0|1,0,1]=4 70 B12R2.24 O=C1CC2=C(CN1)N=CC=C2 87247 [0,0,0,1,0,1|2,0,0]=4 71 B12R2.24 O=C1CCC2=C(C=CC=N2)N1 66147 [0,0,0,1,0,1|2,0,0]=4 72 B12R2.606 NC1=CC2=C(C=C1)N=C(N)O2 AC4391 [0,1,0,1,0,0|2,0,0]=4 73 B12R2.606 NC1=CC2=C(N=C1)NC(=O)C2 C10496 [0,1,0,1,0,0|2,0,0]=4 74 B12R2.606 O=C1CC2=NC=C(F)C=C2N1 S11339 [0,1,0,1,0,0|2,0,0]=4 75 B12R2.32 O=CC1=CC2=C(C=CN=C2)O1 D79839 [0,1,0,1,0,0|1,0,1]=4 76 B12R2.202 O=C1CC2=C(C=CC=C2O)N1 C14609 [0,1,0,1,0,0|1,0,0]=3 77 B12R2.202 O=C1CC2=C(N=CC=C2O)N1 D96675 [0,1,0,1,0,0|2,0,0]=4