0 B10R1.66 CC(=O)OCC1CCCO1 SY036811 [0,0,0,0,0,0|0,0,4]=4 1 B10R1.66 O=C(O)C#CC1=CC=CO1 SY263805 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.66 O=C(O)CCC1=CC=CS1 SY005413 [0,0,0,0,0,0|2,1,0]=3 3 B10R1.66 O=C(O)CCC1=CSC=C1 SY122984 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.66 O=C(O)CCC1=NC=CS1 SY019802 [0,0,0,0,0,0|3,1,0]=4 5 B10R1.66 O=C(O)CCN1C=CC=C1 SY010374 [0,0,0,0,0,0|4,0,0]=4 6 B10R1.66 O=C(O)CCN1C=CC=N1 SY014172 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.66 O=C(O)\C=C/C1=CC=CO1 SY056646 [0,0,0,0,0,0|2,0,1]=3 8 B10R1.66 O=C(O)\C=C\C1=CC=CO1 SY009542 [0,0,0,0,0,0|2,0,1]=3 9 B9R1.12 CCNCC1=CC=CS1 SY002526 [1,0,0,0,0,0|1,1,1]=4 10 B9R1.12 O=CCCN1C=CC=N1 SY263158 [1,0,0,0,0,0|3,0,0]=4 11 B11R1.25 COC(=O)CCC1=CC=CN1 SY047286 [0,1,0,0,0,0|2,0,0]=3 12 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O SY035273 [0,1,0,0,0,0|2,1,0]=4 13 B11R1.35 N[C@H](CC1=CC=CS1)C(=O)O SY035318 [0,1,0,0,0,0|2,1,0]=4 14 B11R1.77 NC(CC(=O)O)C1=CC=CS1 SY013385 [0,1,0,0,0,0|2,1,0]=4 15 B11R1.77 O=[N+]([O-])CC(O)C1=CC=CO1 SY247610 [0,1,0,0,0,0|3,0,0]=4 16 B11R2.36 CC1=CC=C2OC=CC2=C1 SY009697 [0,0,0,1,0,0|2,0,1]=4 17 B9R1.13 CC(=O)NC1=CSC=C1 SY002880 [0,0,0,0,1,0|3,0,0]=4 18 B9R1.13 CC(=O)NC1=NC=CS1 SY049337 [0,0,0,0,1,0|2,1,0]=4 19 B9R1.13 CC(=O)NC1=NNC=C1 SY013182 [0,0,0,0,1,0|3,0,0]=4 20 B9R1.13 CC(O)CC1=CC=CO1 SY021784 [0,0,0,0,1,0|0,0,2]=3 21 B9R1.13 CN(C)CC1=CC=CN1 SY017221 [0,0,0,0,1,0|3,0,0]=4 22 B9R1.13 O=C(O)CC1=CC=CN1 SY010732 [0,0,0,0,1,0|2,0,0]=3 23 B9R1.13 O=C(O)CC1=CC=NN1 SY045525 [0,0,0,0,1,0|3,0,0]=4 24 B9R1.13 O=C(O)CC1=CC=NO1 SY226123 [0,0,0,0,1,0|2,0,0]=3 25 B9R1.13 O=C(O)CC1=CN=CO1 SY129690 [0,0,0,0,1,0|2,0,0]=3 26 B9R1.13 O=C(O)CC1=CNC=N1 SY009288 [0,0,0,0,1,0|3,0,0]=4 27 B9R1.13 O=C(O)CC1=CSC=C1 SY001354 [0,0,0,0,1,0|3,0,0]=4 28 B9R1.13 O=C(O)CC1=CSC=N1 SY008170 [0,0,0,0,1,0|3,0,0]=4 29 B9R1.13 O=C(O)CC1=CSC=N1 SY023095 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.13 O=C(O)CC1=NC=CS1 SY025481 [0,0,0,0,1,0|2,1,0]=4 31 B9R1.13 O=C(O)CC1=NNC=C1 SY274439 [0,0,0,0,1,0|3,0,0]=4 32 B9R1.13 O=C(O)CN1C=CC=N1 SY022023 [0,0,0,0,1,0|3,0,0]=4 33 B11R1.91 CC(=O)C#CC1=CC=CC=C1 SY051763 [0,0,0,0,0,1|2,0,1]=4 34 B11R1.91 CC(=O)CCC1=CC=CC=C1 SY013502 [0,0,0,0,0,1|2,0,0]=3 35 B11R1.91 CC(=O)COC1=NC=CC=C1 SY251719 [0,0,0,0,0,1|3,0,0]=4 36 B11R1.91 NC(=O)CCC1=CC=CN=C1 SY022419 [0,0,0,0,0,1|3,0,0]=4 37 B11R1.91 NC(=O)CCC1=CC=NC=C1 SY022418 [0,0,0,0,0,1|3,0,0]=4 38 B11R1.91 NC(=O)CCC1=NC=CC=C1 SY022420 [0,0,0,0,0,1|3,0,0]=4 39 B11R1.91 NC(=O)NCC1=CC=CC=C1 SY049437 [0,0,0,0,0,1|3,0,0]=4 40 B11R1.91 NC(=O)OCC1=CC=CC=C1 SY015067 [0,0,0,0,0,1|2,0,0]=3 41 B11R1.91 O=C(O)CCC1=CC=CC=C1 SY001654 [0,0,0,0,0,1|3,0,0]=4 42 B11R1.91 O=C(O)CCC1=CC=NC=C1 SY022403 [0,0,0,0,0,1|3,0,0]=4 43 B11R1.91 O=C(O)CCC1=CN=CC=C1 SY017981 [0,0,0,0,0,1|3,0,0]=4 44 B11R1.91 O=C(O)CCC1=NC=CC=C1 SY013900 [0,0,0,0,0,1|3,0,0]=4 45 B11R1.172 O=C(O)CCCC1=CC=CS1 SY005888 [0,0,0,0,0,1|2,1,0]=4 46 B8R1.8 CNCC1=CC=CS1 SY002432 [2,0,0,0,0,0|1,1,0]=4 47 B8R1.8 CNCC1=CC=CS1 SY002436 [2,0,0,0,0,0|1,1,0]=4 48 B8R1.8 COCC1=CN=CN1 SY159476 [2,0,0,0,0,0|2,0,0]=4 49 B8R1.8 COCC1=NNC=C1 SY262778 [2,0,0,0,0,0|2,0,0]=4 50 B8R1.8 NCCC1=CC=CO1 SY021981 [2,0,0,0,0,0|1,0,1]=4 51 B10R1.11 CCOC(=O)C1=CC=CO1 SY013608 [1,1,0,0,0,0|0,0,2]=4 52 B10R1.16 CC1=CC=C(CNC=O)O1 SY266774 [1,1,0,0,0,0|1,0,0]=3 53 B10R1.23 NC(=O)C(=O)C1=CC=CO1 SY271764 [0,1,0,0,1,0|1,0,1]=4 54 B10R1.23 NC(C(=O)O)C1=CC=CS1 SY014049 [0,1,0,0,1,0|1,1,0]=4 55 B10R1.54 CC(=O)NC1=CC=C(Br)S1 SY029595 [0,1,0,0,1,0|1,1,0]=4 56 B10R1.54 CC1=NOC(CC(=O)O)=C1 SY128203 [0,1,0,0,1,0|2,0,0]=4 57 B10R1.54 O=C(Cl)CC1=CC=C(Br)S1 SY261965 [0,1,0,0,1,0|1,1,0]=4 58 B10R1.54 O=C(O)CC1=CC=C(Br)S1 SY077014 [0,1,0,0,1,0|1,1,0]=4 59 B10R1.64 CC1=C(CC(=O)O)OC=N1 SY226061 [0,1,0,0,1,0|2,0,0]=4 60 B10R1.64 O=C(O)CC1=C(Cl)C=CO1 SY233430 [0,1,0,0,1,0|1,0,0]=3 61 B12R1.21 CC(=O)CCC1=CC=C(C)C=C1 SY022010 [0,1,0,0,0,1|2,0,0]=4 62 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 SY004032 [0,1,0,0,0,1|2,0,0]=4 63 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 SY004327 [0,1,0,0,0,1|1,0,1]=4 64 B12R1.27 COC(=O)CCC1=CC=CC=C1 SY017877 [0,1,0,0,0,1|2,0,0]=4 65 B12R1.27 COC(=O)CCC1=CC=NC=C1 SY022395 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.27 COC(=O)CCC1=NC=CC=C1 SY022458 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.27 NCC(=O)OCC1=CC=CC=C1 SY021003 [0,1,0,0,0,1|1,0,0]=3 68 B12R1.27 NCC(=O)OCC1=CC=CC=C1 SY038933 [0,1,0,0,0,1|1,0,0]=3 69 B12R1.27 NNC(=O)OCC1=CC=CC=C1 SY017007 [0,1,0,0,0,1|2,0,0]=4 70 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 SY002918 [0,1,0,0,0,1|1,0,0]=3 71 B12R1.27 O=C(CO)OCC1=CC=CC=C1 SY115712 [0,1,0,0,0,1|1,0,0]=3 72 B12R1.27 O=C(NO)OCC1=CC=CC=C1 SY024162 [0,1,0,0,0,1|2,0,0]=4 73 B12R1.107 CC(=O)NC(C)C1=CC=CC=C1 SY007036 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.54 CC(=O)OCC(=O)C1=CC=CO1 SY269599 [0,1,0,0,0,1|0,0,0]=2 75 B12R1.105 CC(=O)OCCN1C=C(Br)C=N1 SY038645 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.15 COC(=O)CC(=O)C1=CC=CO1 SY007446 [0,2,0,0,0,0|1,0,1]=4 77 B12R1.15 COC(=O)CC(N)C1=CC=CS1 SY025658 [0,2,0,0,0,0|1,1,0]=4 78 B10R1.113 CC(=O)C1=CC=CC(O)=C1 SY004849 [0,0,1,1,0,0|1,0,1]=4 79 B10R2.7 C1=CC2=C(CCNC2)O1 SY021321 [1,0,0,1,0,0|2,0,0]=4 80 B10R2.7 C1=CCC2=C(C=CN2)C1 SY278522 [1,0,0,1,0,0|2,0,0]=4 81 B10R2.32 O=C1CCC2=C1C=CS2 SY056658 [1,0,0,1,0,0|1,1,0]=4 82 B10R2.71 O=C1CC2C=CC(C1)O2 SY098239 [0,0,0,1,1,0|0,0,2]=4 83 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 SY029843 [0,0,0,1,0,1|2,0,0]=4 84 B12R2.24 O=C1CC2=C(C=CC=C2)CO1 SY036247 [0,0,0,1,0,1|1,0,0]=3 85 B12R2.24 O=C1NC2=C(C=CN=C2)CO1 SY129221 [0,0,0,1,0,1|2,0,0]=4 86 B12R2.24 O=C1NC2=C(C=NC=C2)CO1 SY129222 [0,0,0,1,0,1|2,0,0]=4 87 B12R2.24 O=C1NC2=CC=CC=C2CO1 SY129148 [0,0,0,1,0,1|2,0,0]=4 88 B12R2.24 O=C1NC2=NC=CC=C2CO1 SY129220 [0,0,0,1,0,1|2,0,0]=4 89 B8R1.7 C=C(C)C1=CC=CO1 SY225341 [0,0,0,0,2,0|1,0,0]=3 90 B8R1.7 C=C(C)C1=CC=CS1 SY225340 [0,0,0,0,2,0|1,1,0]=4 91 B8R1.7 CC(=O)C1=CC=CN1 SY011279 [0,0,0,0,2,0|1,0,0]=3 92 B8R1.7 CC(=O)C1=CN=CN1 SY042637 [0,0,0,0,2,0|2,0,0]=4 93 B8R1.7 CC(=O)C1=COC=N1 SY310747 [0,0,0,0,2,0|2,0,0]=4 94 B8R1.7 CC(=O)C1=CSC=C1 SY009376 [0,0,0,0,2,0|2,0,0]=4 95 B8R1.7 CC(=O)C1=CSC=N1 SY043032 [0,0,0,0,2,0|2,0,0]=4 96 B8R1.7 CC(=O)C1=NC=CO1 SY148104 [0,0,0,0,2,0|1,0,0]=3 97 B8R1.7 CC(=O)C1=NC=CS1 SY004958 [0,0,0,0,2,0|1,1,0]=4 98 B8R1.7 CC(=O)C1=NNC=C1 SY123629 [0,0,0,0,2,0|2,0,0]=4 99 B8R1.7 O=C(O)C1=CC=CN1 SY014890 [0,0,0,0,2,0|2,0,0]=4 100 B8R1.7 O=C(O)C1=CC=CS1 SY001476 [0,0,0,0,2,0|1,1,0]=4 101 B8R1.7 O=C(O)C1=CC=NO1 SY018290 [0,0,0,0,2,0|2,0,0]=4 102 B8R1.7 O=C(O)C1=CN=CO1 SY026644 [0,0,0,0,2,0|2,0,0]=4 103 B10R1.17 C=COCC1=CC=CC=C1 SY097145 [1,0,0,0,0,1|1,0,1]=4 104 B10R1.17 O=CNCC1=NC=CC=C1 SY236692 [1,0,0,0,0,1|2,0,0]=4 105 B12R1.252 CC(=O)COCC1=CC=CC=C1 SY107427 [0,0,0,0,0,2|1,0,0]=3 106 B12R1.252 O=C(O)COCC1=CC=CC=C1 SY002087 [0,0,0,0,0,2|2,0,0]=4