0 B9R1.33 CC1=C(NC=N1)CCN CDS023154 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.33 CC1=C(SC=C1)/C=N/N R128422 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.33 CC1=C(SC=C1)CCN CBR01050 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.33 CC1=C(SC=N1)CCN CBR00609 [0,0,0,0,0,0|1,0,0]=1 4 B9R1.33 CC1=CC=NN1CCCl CBR00210 [0,0,0,0,0,0|4,0,0]=4 5 B9R1.33 CC1=CC=NN1CCN CDS009661 [0,0,0,0,0,0|4,0,0]=4 6 B9R1.33 CC1=NC=CN1CCBr CBR01703 [0,0,0,0,0,0|3,0,0]=3 7 B9R1.33 CC1=NC=CN1CCCl CBR00884 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.33 CC1=NC=CN1CCO CBR00018 [0,0,0,0,0,0|2,0,0]=2 9 B9R1.33 CCCN1N=CN=C1Br CBR01816 [0,0,0,0,0,0|4,0,0]=4 10 B9R1.33 CN1C=CC=C1CCN CBR01483 [0,0,0,0,0,0|4,0,0]=4 11 B9R1.33 CN1C=CN=C1CCCl CBR01829 [0,0,0,0,0,0|4,0,0]=4 12 B9R1.33 CN1C=CN=C1CCN CBR02384 [0,0,0,0,0,0|4,0,0]=4 13 B9R1.33 CN1C=CN=C1CCO CDS023208 [0,0,0,0,0,0|3,0,0]=3 14 B9R1.33 CN1N=CN=C1CCN CBR01570 [0,0,0,0,0,0|3,0,0]=3 15 B9R1.33 CNCC1=CC=NN1C CDS014702 [0,0,0,0,0,0|4,0,0]=4 16 B8R1.8 CCNC1=NN=CS1 PH014535 [1,0,0,0,0,0|3,0,0]=4 17 B8R1.8 CNCC1=CC=CS1 CDS004831 [1,0,0,0,0,0|3,0,0]=4 18 B8R1.8 CNCC1=CC=CS1 PH012021 [1,0,0,0,0,0|3,0,0]=4 19 B8R1.8 ClCCC1=CNN=C1 CBR00809 [1,0,0,0,0,0|3,0,0]=4 20 B8R1.8 NCCC1=CC=CO1 CBR02448 [1,0,0,0,0,0|2,1,0]=4 21 B8R1.8 NNCC1=CC=CS1 CBR01534 [1,0,0,0,0,0|3,0,0]=4 22 B8R1.8 OCCN1C=CC=C1 CDS000018 [1,0,0,0,0,0|3,0,0]=4 23 B8R1.8 OCCN1C=CC=N1 CDS004224 [1,0,0,0,0,0|3,0,0]=4 24 B8R1.8 OCCN1C=CN=N1 CDS008475 [1,0,0,0,0,0|3,0,0]=4 25 B8R1.8 ON=CC1=CC=CS1 S551848 [1,0,0,0,0,0|2,0,1]=4 26 B8R1.11 CC1=C(C=CO1)CN CDS019848 [1,0,0,0,0,0|3,0,0]=4 27 B8R1.11 CC1=C(NC=N1)CN CBR01683 [1,0,0,0,0,0|2,0,0]=3 28 B8R1.11 CC1=C(SC=C1)CN CDS015230 [1,0,0,0,0,0|2,0,0]=3 29 B8R1.11 CC1=NON=C1CN CDS002297 [1,0,0,0,0,0|3,0,0]=4 30 B8R1.11 CCN1C=CN=C1Br CBR01693 [1,0,0,0,0,0|3,0,0]=4 31 B8R1.11 CCN1N=CN=C1Br CBR01775 [1,0,0,0,0,0|3,0,0]=4 32 B8R1.11 CCN1N=CN=C1N CBR00782 [1,0,0,0,0,0|3,0,0]=4 33 B8R1.11 CN1C=CN=C1CO CDS014909 [1,0,0,0,0,0|3,0,0]=4 34 B8R1.11 CN1N=CC=C1CBr CDS023901 [1,0,0,0,0,0|3,0,0]=4 35 B10R1.5 CCC1=NC=CN1CCCl CBR02381 [0,1,0,0,0,0|3,0,0]=4 36 B10R1.5 CCCN1C=CN=C1CN CBR01646 [0,1,0,0,0,0|3,0,0]=4 37 B10R1.5 CCCN1C=CN=C1CN CDS022832 [0,1,0,0,0,0|3,0,0]=4 38 B10R1.5 CSC1=NCCN1CCO PH013519 [0,1,0,0,0,0|2,0,1]=4 39 B10R1.29 CC1=NON=C1OCCN CBR02335 [0,1,0,0,0,0|3,0,0]=4 40 B10R1.29 CNCCC1=C(N=CS1)C PH016266 [0,1,0,0,0,0|1,0,0]=2 41 B10R1.29 CNCCN1C=CN=C1C PH019250 [0,1,0,0,0,0|3,0,0]=4 42 B10R1.130 CC1=NN(C(=N1)C)CCO CBR00162 [0,1,0,0,0,0|2,0,0]=3 43 B10R1.130 CCCC1SC(=NC1=O)N PH012717 [0,1,0,0,0,0|2,0,1]=4 44 B10R1.149 CCC(N)C1=CC=NN1C CBR00298 [0,1,0,0,0,0|3,0,0]=4 45 B10R1.187 CC1=CC=C(N1CCO)C CDS022902 [0,1,0,0,0,0|3,0,0]=4 46 B10R1.187 CC1=NNC(=C1CCCl)C CDS014862 [0,1,0,0,0,0|3,0,0]=4 47 B10R1.187 CC1=NNC(=C1CCN)C CBR02463 [0,1,0,0,0,0|3,0,0]=4 48 B10R1.187 CC1=NOC(=C1CCO)C CBR00078 [0,1,0,0,0,0|2,0,0]=3 49 B10R1.187 N1N=C(C(C1=O)CCO)C S350761 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.15 CC(=C(CO)CCO)C T239984 [0,0,1,0,0,0|3,0,0]=4 51 B10R2.7 C1=CN2CCNCC2=N1 CDS019518 [0,0,0,1,0,0|3,0,0]=4 52 B10R2.7 C1=NC2=C(N1)CCCC2 T323586 [0,0,0,1,0,0|2,0,0]=3 53 B10R1.4 CC1=CC=CC=C1CCN CDS007535 [0,0,0,0,0,1|3,0,0]=4 54 B10R1.4 CC1=CC=CN=C1CCN CDS009037 [0,0,0,0,0,1|3,0,0]=4 55 B10R1.4 CC1=NC=CC=C1CNN PH019261 [0,0,0,0,0,1|3,0,0]=4 56 B10R1.10 CC1=CC=CC(=N1)CCN CBR01608 [0,0,0,0,0,1|3,0,0]=4 57 B10R1.10 CC1=NC(=CC=C1)CCBr CBR02390 [0,0,0,0,0,1|3,0,0]=4 58 B10R1.10 CC1=NC=CC(=C1)CNN PH019247 [0,0,0,0,0,1|3,0,0]=4 59 B7R0.1 C/C=C\CCCCO S310700 [1,0,1,0,0,0|1,0,1]=4 60 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,0,1,0,0,0|1,0,1]=4 61 B7R1.1 CCC1=CNN=C1 CBR01738 [2,0,0,0,0,0|2,0,0]=4 62 B7R1.1 CSC1=CC=CS1 R436550 [2,0,0,0,0,0|2,0,0]=4 63 B7R1.1 ClCC1=CN=CS1 CBR02473 [2,0,0,0,0,0|1,0,0]=3 64 B7R1.1 NCC1=CN=CS1 CDS007657 [2,0,0,0,0,0|1,0,0]=3 65 B7R1.1 OCC1=CC=CN1 CDS009556 [2,0,0,0,0,0|2,0,0]=4 66 B7R1.1 OCC1=CN=CS1 CDS004659 [2,0,0,0,0,0|0,0,0]=2 67 B7R1.1 OCC1=CNN=C1 CDS015812 [2,0,0,0,0,0|2,0,0]=4 68 B7R1.1 SCC1=CC=CS1 CDS000069 [2,0,0,0,0,0|1,1,0]=4 69 B7R1.4 CC1=C(N=CN1)Br CDS022318 [2,0,0,0,0,0|2,0,0]=4 70 B9R1.7 CC1=NN=C(S1)CCN CBR02349 [1,1,0,0,0,0|2,0,0]=4 71 B9R1.7 NC1=NN(C=N1)CCO CBR01901 [1,1,0,0,0,0|2,0,0]=4 72 B9R1.7 NC1=NN=C(S1)CCBr OTV000657 [1,1,0,0,0,0|2,0,0]=4 73 B9R1.7 NC1=NN=C(S1)CCBr OTV000755 [1,1,0,0,0,0|2,0,0]=4 74 B9R1.7 OCCC1=CC(=NO1)Br SYX00381 [1,1,0,0,0,0|2,0,0]=4 75 B9R1.11 CCC(N)C1=CC=CS1 T326984 [1,1,0,0,0,0|2,0,0]=4 76 B9R1.11 OC[C@H](O)C1=COC=C1 T279072 [1,1,0,0,0,0|2,0,0]=4 77 B9R1.12 CCCCC1=CC=CS1 CDS001487 [1,1,0,0,0,0|2,0,0]=4 78 B9R1.12 N#CCCC1=CC=CS1 PH001287 [1,1,0,0,0,0|2,0,0]=4 79 B9R1.12 OCCCC1=CNN=C1 L203262 [1,1,0,0,0,0|2,0,0]=4 80 B9R1.12 OCCCC1=CON=C1 CBR01911 [1,1,0,0,0,0|2,0,0]=4 81 B9R1.12 OCCCN1C=CN=C1 CDS022004 [1,1,0,0,0,0|2,0,0]=4 82 B9R1.12 OCCCN1C=NC=N1 CBR01094 [1,1,0,0,0,0|2,0,0]=4 83 B9R1.13 CC(O)CC1=CC=CS1 S365017 [1,1,0,0,0,0|1,0,0]=3 84 B9R1.14 CCN1C=CN=C1CO CBR00306 [1,1,0,0,0,0|2,0,0]=4 85 B9R1.22 CC1=C(SC(=N1)Br)CO JRD0285 [1,1,0,0,0,0|0,0,0]=2 86 B9R1.22 CC1=NC(=C(O1)CO)C CBR01508 [1,1,0,0,0,0|0,1,0]=3 87 B9R1.22 CCC1=C(N=C(N1)N)C PH017331 [1,1,0,0,0,0|1,0,0]=3 88 B9R1.22 CCC1=C(SC(=N1)N)C CBR01270 [1,1,0,0,0,0|2,0,0]=4 89 B9R1.22 CCC1SC(=NC1=O)N PH012610 [1,1,0,0,0,0|1,0,1]=4 90 B9R1.27 CC1=NNC(=C1CO)C CBR01589 [1,1,0,0,0,0|2,0,0]=4 91 B9R1.27 CCC1=C(NN=C1C)N CBR00836 [1,1,0,0,0,0|2,0,0]=4 92 B9R1.41 CC(N)C1=NC=NN1C CBR01606 [1,1,0,0,0,0|2,0,0]=4 93 B9R1.41 CC1=C(NC=N1)C(=O)O CDS007137 [1,1,0,0,0,0|1,0,1]=4 94 B11R1.17 NC1=C(C=CN=C1)OCCO ADE000692 [0,1,0,0,0,1|2,0,0]=4 95 B11R1.17 NC1=NC=CC=C1CCCO ADE000774 [0,1,0,0,0,1|2,0,0]=4 96 B11R1.41 CCC1=CC=CC=C1CCO T175994 [0,1,0,0,0,1|2,0,0]=4 97 B11R1.182 CC1=CC=C(C(=C1)CCO)C S347248 [0,1,0,0,0,1|2,0,0]=4 98 B11R1.605 CC1=NC=NC(=C1CCO)O S215600 [0,1,0,0,0,1|1,0,0]=3 99 B11R1.24 CC1=CC(=CC=C1)OCCO S538558 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.24 COCCC1=CC=CC(=N1)C S369543 [0,1,0,0,0,1|2,0,0]=4 101 B11R1.157 CC1=CC(=NC=C1)CC(C)O PH015436 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.157 CC1=CC=CC(=N1)CC(C)O PH015426 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.90 CC1=C(SC=N1)CCC(=O)O CBR00359 [0,2,0,0,0,0|0,0,0]=2 104 B11R1.199 CCCC(=O)C1=C(C=CS1)C S593311 [0,2,0,0,0,0|2,0,0]=4 105 B11R1.645 O=C(O)CC1=C(N=C(S1)O)O S346411 [0,2,0,0,0,0|1,0,1]=4 106 B11R1.225 CC1=NN(C(=N1)C)C(C)CO CBR01482 [0,2,0,0,0,0|2,0,0]=4 107 B9R1.2 CC1=CC(=CC=N1)CO L499730 [0,0,1,1,0,0|1,0,1]=4