0 B9R1.8 CCNC1=CC=CN=N1 79166 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.8 CSCC1=NC=CC=C1 W19655 [0,0,0,0,0,0|1,0,0]=1 2 B9R1.8 N#CCC1=NN=CC=C1 88651 [0,0,0,0,0,0|2,0,1]=3 3 B9R1.8 NNCC1=CC=NC=C1 78931 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.8 [C-]#[N+]CC1=NC=CC=C1 78723 [0,0,0,0,0,0|1,0,1]=2 5 B8R1.2 C#CC1=CC=CN=N1 37154 [1,0,0,0,0,0|1,0,2]=4 6 B10R1.1 COCC1=NC=C(O)C=N1 P15188 [0,1,0,0,0,0|2,0,0]=3 7 B10R1.1 OC1=CC=C(CCF)C=C1 W16630 [0,1,0,0,0,0|2,0,0]=3 8 B10R1.4 CCNC1=C(Br)C=CN=N1 79171 [0,1,0,0,0,0|2,0,0]=3 9 B10R1.10 CC#CC1=NC=CC(Br)=C1 93993 [0,1,0,0,0,0|0,0,2]=3 10 B10R1.10 CC1=NC=CC(CCN)=C1 78539 [0,1,0,0,0,0|3,0,0]=4 11 B10R1.10 NCCC1=CC(F)=CN=C1 P21102 [0,1,0,0,0,0|3,0,0]=4 12 B10R1.10 OCCC1=CC(F)=CN=C1 P21101 [0,1,0,0,0,0|3,0,0]=4 13 B10R1.15 C=C[C@H](N)C1=CC=CC=C1 Y10835 [0,1,0,0,0,0|1,0,2]=4 14 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [0,1,0,0,0,0|2,0,0]=3 15 B10R1.17 NNCCC1=CC=CC=C1 74134 [0,1,0,0,0,0|2,0,0]=3 16 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [0,1,0,0,0,0|2,0,1]=4 17 B10R1.18 CC(C)NC1=CC=CN=N1 79167 [0,1,0,0,0,0|2,0,0]=3 18 B10R1.18 O=C(O)CC1=NN=CC=C1 P15950 [0,1,0,0,0,0|2,0,1]=4 19 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [0,0,0,1,0,0|2,0,0]=3 20 B8R1.8 CNCC1=NC=CO1 66406 [0,0,0,0,1,0|2,0,0]=3 21 B8R1.8 COCC1=NNC=C1 AC8210 [0,0,0,0,1,0|2,0,0]=3 22 B8R1.8 NCCC1=CN=CS1 S10751 [0,0,0,0,1,0|3,0,0]=4 23 B9R1.1 FC1=CN=C(CCl)N=C1 P16513 [1,1,0,0,0,0|2,0,0]=4 24 B9R1.2 CC1=CC(CCl)=NN=C1 F30431 [1,1,0,0,0,0|2,0,0]=4 25 B9R1.2 CC1=CN=NC(CN)=C1 P15265 [1,1,0,0,0,0|2,0,0]=4 26 B9R1.2 ClC1=CC(CBr)=NC=C1 78953 [1,1,0,0,0,0|1,0,0]=3 27 B9R1.2 ClCC1=NC=CC(Br)=C1 D74784 [1,1,0,0,0,0|1,0,0]=3 28 B9R1.2 NC1=CC(CO)=NC=C1 P19020 [1,1,0,0,0,0|1,0,0]=3 29 B9R1.2 NC1=CC(CO)=NC=N1 CS2745 [1,1,0,0,0,0|2,0,0]=4 30 B9R1.2 NCC1=CC=NC(Cl)=N1 P15224 [1,1,0,0,0,0|2,0,0]=4 31 B9R1.2 O=CC1=NC=CC(F)=C1 P11634 [1,1,0,0,0,0|1,0,1]=4 32 B9R1.2 OC1=CC=NC(CCl)=N1 F19650 [1,1,0,0,0,0|2,0,0]=4 33 B9R1.2 OCC1=NC=CC(F)=C1 79250 [1,1,0,0,0,0|1,0,0]=3 34 B9R1.6 C[C@H](N)C1=CC=CN=N1 P20592 [1,1,0,0,0,0|1,0,0]=3 35 B9R1.6 C[C@H](N)C1=NC=CC=N1 AT18259 [1,1,0,0,0,0|1,0,0]=3 36 B9R1.6 C[C@H](N)C1=NC=NC=C1 F15538 [1,1,0,0,0,0|1,0,0]=3 37 B9R1.15 CC1=C(CN)N=NC=C1 P17707 [1,1,0,0,0,0|2,0,0]=4 38 B9R1.15 OCC1=C(Br)C=NC=N1 AC8251 [1,1,0,0,0,0|2,0,0]=4 39 B9R1.7 CNCC1=CN(C)C=N1 P18387 [0,1,0,0,1,0|2,0,0]=4 40 B9R1.11 CC[C@H](N)C1=CSC=N1 Y11505 [0,1,0,0,1,0|1,0,0]=3 41 B9R1.11 N[C@@H](CO)C1=CC=CO1 Y13914 [0,1,0,0,1,0|2,0,0]=4 42 B9R1.11 N[C@@H](CO)C1=CC=CO1 Y13915 [0,1,0,0,1,0|2,0,0]=4 43 B9R1.13 CC(C)SC1=CNC=N1 89277 [0,1,0,0,1,0|2,0,0]=4 44 B9R1.13 C[C@H](N)CC1=CSC=C1 89731 [0,1,0,0,1,0|1,0,0]=3 45 B11R1.20 C[C@H](N)CC1=CC=C(Br)C=C1 Y14339 [0,2,0,0,0,0|1,0,0]=3 46 B11R1.22 CCC(=O)C1=NC=C(Br)C=N1 C72382 [0,2,0,0,0,0|1,0,1]=4 47 B11R1.22 CN[C@@H](C)C1=CC=C(Br)C=C1 Y13906 [0,2,0,0,0,0|2,0,0]=4 48 B11R1.22 CN[C@@H](C)C1=CC=C(C)C=C1 Y13931 [0,2,0,0,0,0|2,0,0]=4 49 B11R1.22 CN[C@@H](C)C1=CC=C(F)C=C1 Y13728 [0,2,0,0,0,0|2,0,0]=4 50 B11R1.192 CCOC1=CC(Cl)=C(N)C=C1 Y14111 [0,2,0,0,0,0|2,0,0]=4 51 B11R1.13 CCCC1=CC=CC(O)=C1O D82476 [0,2,0,0,0,0|1,0,0]=3 52 B11R1.41 N#CC1=C(CCN)C=CC=C1 59512 [0,2,0,0,0,0|2,0,0]=4 53 B11R1.86 CC(C)NC1=C(Br)C=CN=N1 79172 [0,2,0,0,0,0|2,0,0]=4 54 B11R1.86 C[C@H](N)CC1=C(F)C=CC=C1 D96033 [0,2,0,0,0,0|1,0,0]=3 55 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,2,0,0,0,0|1,0,1]=4 56 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,2,0,0,0,0|1,0,1]=4 57 B11R1.182 CCNC1=C(Br)C=NC(Cl)=N1 C12830 [0,2,0,0,0,0|2,0,0]=4 58 B11R1.23 CN[C@@H](C)C1=CC(C)=CC=C1 Y11427 [0,2,0,0,0,0|2,0,0]=4 59 B11R1.23 CN[C@@H](C)C1=CC=CC(Cl)=C1 Y12191 [0,2,0,0,0,0|2,0,0]=4 60 B11R1.23 CN[C@@H](C)C1=CC=CC(F)=C1 Y13726 [0,2,0,0,0,0|2,0,0]=4 61 B11R1.23 CN[C@@H](C)C1=CC=CC(F)=C1 Y13727 [0,2,0,0,0,0|2,0,0]=4 62 B11R1.23 N[C@@H](CO)C1=CC=CC(F)=N1 C73755 [0,2,0,0,0,0|1,0,0]=3 63 B11R1.24 CCNCC1=CC(Br)=CN=C1 78915 [0,2,0,0,0,0|2,0,0]=4 64 B11R1.24 FCCOC1=NC=CC(Br)=C1 D96604 [0,2,0,0,0,0|1,0,0]=3 65 B11R1.34 CCCC1=CC(O)=CC(O)=C1 W19028 [0,2,0,0,0,0|1,0,0]=3 66 B11R1.157 C[C@H](N)CC1=CC=CC(Cl)=C1 D96393 [0,2,0,0,0,0|1,0,0]=3 67 B11R1.157 NC1=CC=CC(CC(=O)O)=N1 F18201 [0,2,0,0,0,0|1,0,1]=4 68 B11R1.189 CCOC1=CC=CC(C=O)=N1 D79228 [0,2,0,0,0,0|1,0,0]=3 69 B11R1.189 N#CC1=CC(CCO)=NC=C1 70905 [0,2,0,0,0,0|1,0,0]=3 70 B11R1.189 NCC1=CC=CC(CCO)=C1 O10460 [0,2,0,0,0,0|2,0,0]=4 71 B11R1.12 CN[C@@H](CO)C1=CC=CC=C1 O10205 [0,2,0,0,0,0|2,0,0]=4 72 B11R1.12 CN[C@@H](CO)C1=CC=CC=C1 Y13039 [0,2,0,0,0,0|2,0,0]=4 73 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 Y10854 [0,2,0,0,0,0|1,0,0]=3 74 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 N15521 [0,2,0,0,0,0|1,0,0]=3 75 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y10855 [0,2,0,0,0,0|1,0,0]=3 76 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y11162 [0,2,0,0,0,0|1,0,0]=3 77 B11R1.28 CCOCCC1=NC=CC=C1 D72160 [0,2,0,0,0,0|0,0,0]=2 78 B11R1.28 OCCCOC1=CC=NC=C1 W19282 [0,2,0,0,0,0|2,0,0]=4 79 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13611 [0,2,0,0,0,0|1,0,0]=3 80 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13862 [0,2,0,0,0,0|1,0,0]=3 81 B11R1.40 C[C@@H](CO)OC1=CC=CC=C1 98059 [0,2,0,0,0,0|2,0,0]=4 82 B11R1.91 O=C(O)CCC1=NC=CC=N1 F13615 [0,2,0,0,0,0|1,0,1]=4 83 B9R2.2 C1=NNC=C1C2CC2 C77055 [0,0,0,1,1,0|2,0,0]=4 84 B11R2.34 NC1=NC=C(C2CC2)N=C1 C10520 [0,1,0,1,0,0|1,0,0]=3 85 B11R2.36 BrC1=CN=C2CCNC2=C1 P19003 [0,1,0,1,0,0|1,0,0]=3 86 B11R2.36 BrC1=CN=C2OCOC2=C1 E10108 [0,1,0,1,0,0|2,0,0]=4 87 B11R2.36 ClC1=CN=C2CNCC2=C1 E70352 [0,1,0,1,0,0|1,0,0]=3 88 B11R2.36 ClC1=NC2=C(C=C1)COC2 83487 [0,1,0,1,0,0|1,0,0]=3 89 B11R2.36 ClC1=NC2=C(C=N1)CNC2 67551 [0,1,0,1,0,0|2,0,0]=4 90 B11R2.36 NC1=CC=C2CCOC2=N1 AT22072 [0,1,0,1,0,0|1,0,0]=3 91 B11R2.36 NC1=CC=C2OCOC2=N1 P19024 [0,1,0,1,0,0|2,0,0]=4 92 B11R2.36 OC1=CC2=C(C=C1)COC2 D78662 [0,1,0,1,0,0|2,0,0]=4 93 B11R2.10 C[C@H]1CC2=CC=CN=C2N1 93643 [0,1,0,1,0,0|1,0,0]=3 94 B11R2.20 C1=CC2=C(C=N1)CCNC2 C75219 [0,1,0,1,0,0|2,0,0]=4 95 B11R2.55 ClC1=C(C2CC2)C=NC=C1 N13247 [0,1,0,1,0,0|2,0,0]=4 96 B11R2.55 NC1=NC=CN=C1C2CC2 60029 [0,1,0,1,0,0|1,0,0]=3 97 B11R2.106 BrC1=C2CCNC2=NC=C1 P12726 [0,1,0,1,0,0|1,0,0]=3 98 B11R2.106 CC1=CC=CC2=C1CNC2 78626 [0,1,0,1,0,0|2,0,0]=4 99 B11R2.106 IC1=C2OCCC2=CC=C1 W19055 [0,1,0,1,0,0|2,0,0]=4 100 B11R2.106 NC1=CC=CC2=C1CCO2 Y11109 [0,1,0,1,0,0|2,0,0]=4 101 B11R2.106 OC1=C2CNCC2=CC=C1 F10254 [0,1,0,1,0,0|2,0,0]=4 102 B11R2.35 ClC1=NC(C2CC2)=CN=C1 AT10664 [0,1,0,1,0,0|1,0,0]=3 103 B11R2.1 C[C@H]1CCC2=C1C=CC=C2 A12834 [0,1,0,1,0,0|1,0,0]=3 104 B11R2.1 N[C@H]1COC2=C1C=CC=C2 I11132 [0,1,0,1,0,0|2,0,0]=4 105 B11R2.1 N[C@H]1COC2=C1C=CC=C2 N10468 [0,1,0,1,0,0|2,0,0]=4 106 B11R2.1 N[C@H]1COC2=NC=CC=C21 C16545 [0,1,0,1,0,0|1,0,0]=3 107 B11R2.1 O[C@H]1CCC2=C1C=CC=C2 D72211 [0,1,0,1,0,0|1,0,0]=3 108 B11R2.4 N[C@H]1C[C@H]1C2=CC=CC=C2 P19281 [0,1,0,1,0,0|1,0,0]=3 109 B11R2.239 C1=CC=C(C2CNC2)C=C1 P11102 [0,1,0,1,0,0|1,0,0]=3 110 B11R2.238 C1=CN=NC(NC2CC2)=C1 79168 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.1 OCC1=NSC=C1 AT21123 [1,0,0,0,1,0|2,0,0]=4