0 B9R1.22 C=CC1=C(N=C(S1)C)C CNP0002831.0 [0,0,0,0,0,0|0,0,0]=0 1 B9R1.22 CC1=C(OC(=C1)O)C=O CNP0522144.0 [0,0,0,0,0,0|3,1,0]=4 2 B9R1.22 CCC1=C(N=C(O1)C)C CNP0002748.0 [0,0,0,0,0,0|0,1,2]=3 3 B9R1.22 CCC1=C(N=C(S1)C)C CNP0002546.0 [0,0,0,0,0,0|0,0,2]=2 4 B9R1.22 CCC1=C(OC(=N1)C)C CNP0331848.0 [0,0,0,0,0,0|2,0,2]=4 5 B9R1.22 CCC1=C(SC(=N1)C)C CNP0002547.0 [0,0,0,0,0,0|2,0,2]=4 6 B9R1.22 CSC1=C(OC(=C1)C)C CNP0290241.0 [0,0,0,0,0,0|3,0,1]=4 7 B8R1.1 CC1=CC=C(N1)C=O CNP0263778.0 [1,0,0,0,0,0|3,0,0]=4 8 B8R1.1 CC1=CC=C(O1)C=O CNP0142902.0 [1,0,0,0,0,0|2,1,0]=4 9 B8R1.1 CC1=CC=C(S1)C=O CNP0611712.0 [1,0,0,0,0,0|2,0,0]=3 10 B8R1.1 CCC1=CC=C(S1)C CNP0003636.0 [1,0,0,0,0,0|1,0,2]=4 11 B8R1.1 CCC1=CN=C(O1)C CNP0152176.0 [1,0,0,0,0,0|0,1,2]=4 12 B8R1.1 CCC1=CN=C(S1)C CNP0292618.0 [1,0,0,0,0,0|0,0,2]=3 13 B8R1.1 COC1=CN=C(S1)C CNP0335219.0 [1,0,0,0,0,0|1,0,1]=3 14 B8R1.1 CSC1=CC=C(S1)C CNP0231852.0 [1,0,0,0,0,0|2,0,1]=4 15 B8R1.11 C=CC1=C(N=CS1)C CNP0003337.0 [1,0,0,0,0,0|0,0,0]=1 16 B8R1.11 CC1=C(OC=N1)C#N CNP0043637.0 [1,0,0,0,0,0|1,1,1]=4 17 B8R1.11 CC1=C(SC=C1)C=O CNP0610341.0 [1,0,0,0,0,0|2,0,0]=3 18 B8R1.11 CCC1=C(N=CO1)C CNP0117733.0 [1,0,0,0,0,0|0,1,2]=4 19 B8R1.18 CC1=C(N=C(S1)N)S CNP0440681.0 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.18 CC1=C(SC(=N1)N)C CNP0252121.0 [1,0,0,0,0,0|1,0,1]=3 21 B8R1.18 CC1=CC(=C(N1)C)C CNP0194129.0 [1,0,0,0,0,0|1,0,2]=4 22 B8R1.18 CC1=CC(=C(O1)C)C CNP0302629.0 [1,0,0,0,0,0|1,1,1]=4 23 B8R1.18 CC1=CC(=C(O1)C)S CNP0277106.0 [1,0,0,0,0,0|3,0,0]=4 24 B8R1.18 CC1=NC(=C(O1)C)C CNP0297316.0 [1,0,0,0,0,0|0,1,1]=3 25 B8R1.18 CC1=NC(=C(S1)C)C CNP0077136.0 [1,0,0,0,0,0|0,0,1]=2 26 B8R1.18 CC1=N[C@H](S[C@@H]1C)C CNP0218236.1 [1,0,0,0,0,0|0,0,3]=4 27 B10R1.32 CCC1=C(OC(=N1)C)CC CNP0002746.0 [0,1,0,0,0,0|0,1,2]=4 28 B10R1.35 CCC1=NC(=C(S1)CC)C CNP0028852.0 [0,1,0,0,0,0|0,0,2]=3 29 B10R1.35 COC1=CC(=C(O1)C=O)C CNP0484703.0 [0,1,0,0,0,0|2,1,0]=4 30 B10R1.35 CSC1=NC(=C(S1)C#N)N CNP0171886.0 [0,1,0,0,0,0|2,0,1]=4 31 B10R1.59 CC(=O)C1=C(N=C(O1)C)C CNP0224102.0 [0,1,0,0,0,0|0,1,1]=3 32 B10R1.59 CC(=O)C1=C(N=C(S1)C)C CNP0002407.0 [0,1,0,0,0,0|0,0,1]=2 33 B10R1.59 CC(=O)C1=C(OC(=C1)C)C CNP0003652.0 [0,1,0,0,0,0|2,0,1]=4 34 B10R1.59 CC(=O)C1=C(SC(=C1)C)C CNP0002469.0 [0,1,0,0,0,0|2,0,1]=4 35 B10R1.59 CC1=C(SC(=N1)N)C(=O)O CNP0463175.0 [0,1,0,0,0,0|2,0,0]=3 36 B10R1.130 CC1=CC(=O)OC1=CC=O CNP0123742.0 [0,1,0,0,0,0|2,1,0]=4 37 B10R1.130 CCCC1=C(N=C(O1)C)C CNP0300414.0 [0,1,0,0,0,0|0,1,2]=4 38 B10R1.130 CCCC1=C(N=C(S1)C)C CNP0002545.0 [0,1,0,0,0,0|0,0,2]=3 39 B10R1.256 CC1=NN(C(=C1C=O)C)C CNP0448242.0 [0,1,0,0,0,0|3,0,0]=4 40 B10R1.8 C=CC1=CC(=CC(=C1)C)C CNP0039391.0 [0,0,0,0,0,1|2,0,0]=3 41 B10R1.8 CC1=CC(=CC(=C1)C=O)C CNP0196447.0 [0,0,0,0,0,1|3,0,0]=4 42 B10R1.8 CCC1=CC(=NC(=C1)C)C CNP0234681.0 [0,0,0,0,0,1|1,0,2]=4 43 B10R1.25 C=CC1=CC=C(C=C1C)C CNP0479270.0 [0,0,0,0,0,1|2,0,0]=3 44 B10R1.25 C=CC1=NC=C(N=C1C)C CNP0178869.0 [0,0,0,0,0,1|1,0,0]=2 45 B10R1.25 CC1=CC=C(C(=C1)C)C=O CNP0194374.0 [0,0,0,0,0,1|3,0,0]=4 46 B10R1.25 CCC1=NC=C(N=C1C)C CNP0193103.0 [0,0,0,0,0,1|1,0,2]=4 47 B10R1.25 COC1=NC=C(N=C1C)C CNP0234083.0 [0,0,0,0,0,1|2,0,1]=4 48 B10R1.30 C=CC1=CC(=CC=C1C)C CNP0027363.0 [0,0,0,0,0,1|2,0,0]=3 49 B10R1.30 C=CC1=NC(=CN=C1C)C CNP0270709.0 [0,0,0,0,0,1|1,0,0]=2 50 B10R1.30 CC1=CC=C(C(=C1)C=O)C CNP0076382.0 [0,0,0,0,0,1|3,0,0]=4 51 B10R1.30 CCC1=NC(=CN=C1C)C CNP0404153.0 [0,0,0,0,0,1|1,0,2]=4 52 B10R1.30 COC1=NC(=CN=C1C)C CNP0001523.0 [0,0,0,0,0,1|2,0,1]=4 53 B10R1.30 CSC1=NC(=CN=C1C)C CNP0353191.0 [0,0,0,0,0,1|2,0,1]=4 54 B7R0.3 C=CC(=CC=CC)C CNP0321924.0 [1,0,1,0,0,0|2,0,0]=4 55 B7R0.7 CC=CC(=CC=O)C CNP0360026.0 [1,0,1,0,0,0|2,0,0]=4 56 B7R0.10 CC=C(C)C(=CC)C CNP0611340.0 [1,0,1,0,0,0|1,0,1]=4 57 B7R1.1 C=CC1=CC=CO1 CNP0554274.0 [2,0,0,0,0,0|1,1,0]=4 58 B7R1.1 C=CC1=CC=CS1 CNP0141578.0 [2,0,0,0,0,0|1,0,0]=3 59 B7R1.1 C=CC1=CN=CN1 CNP0518270.0 [2,0,0,0,0,0|1,0,0]=3 60 B7R1.1 O=CC1=CC=CS1 CNP0079082.0 [2,0,0,0,0,0|2,0,0]=4 61 B7R1.2 CC1=CC(=CS1)S CNP0155844.0 [2,0,0,0,0,0|2,0,0]=4 62 B7R1.2 CC1=CC=C(N1)C CNP0293795.0 [2,0,0,0,0,0|1,0,1]=4 63 B7R1.2 CC1=CC=C(O1)C CNP0204172.0 [2,0,0,0,0,0|2,0,0]=4 64 B7R1.2 CC1=CC=C(S1)C CNP0108172.0 [2,0,0,0,0,0|1,0,1]=4 65 B7R1.2 CC1=CN=C(N1)C CNP0491637.0 [2,0,0,0,0,0|1,0,1]=4 66 B7R1.2 CC1=CN=C(O1)C CNP0342440.0 [2,0,0,0,0,0|0,1,1]=4 67 B7R1.2 CC1=CN=C(S1)C CNP0104615.0 [2,0,0,0,0,0|0,0,1]=3 68 B7R1.2 CC1=CNC(=N1)C CNP0266432.0 [2,0,0,0,0,0|1,0,0]=3 69 B7R1.2 CC1=CNC(=N1)N CNP0282776.0 [2,0,0,0,0,0|2,0,0]=4 70 B7R1.2 CC1=COC(=C1)C CNP0386095.0 [2,0,0,0,0,0|1,1,0]=4 71 B7R1.2 CC1=COC(=N1)C CNP0003151.0 [2,0,0,0,0,0|0,1,0]=3 72 B7R1.2 CC1=CSC(=C1)C CNP0354538.0 [2,0,0,0,0,0|1,0,0]=3 73 B7R1.2 CC1=CSC(=N1)C CNP0325740.0 [2,0,0,0,0,0|0,0,0]=2 74 B7R1.2 CC1=NC(SC1)C CNP0372580.0 [2,0,0,0,0,0|0,0,2]=4 75 B7R1.2 CC1=NN(C=C1)C CNP0605610.0 [2,0,0,0,0,0|2,0,0]=4 76 B7R1.2 CC1=NN=C(S1)N CNP0022824.0 [2,0,0,0,0,0|2,0,0]=4 77 B7R1.2 CC1=NN=C(S1)S CNP0444982.0 [2,0,0,0,0,0|2,0,0]=4 78 B7R1.4 CC1=C(OC=N1)C CNP0381146.0 [2,0,0,0,0,0|0,1,1]=4 79 B7R1.4 CC1=C(SC=C1)C CNP0003149.0 [2,0,0,0,0,0|1,0,1]=4 80 B7R1.4 CC1=C(SC=N1)C CNP0003150.0 [2,0,0,0,0,0|0,0,1]=3 81 B9R0.53 C=C(C)C=C(C)CC(=C)C CNP0509803.0 [0,1,1,0,0,0|2,0,0]=4 82 B9R1.21 CCC1=CN=C(S1)CC CNP0055349.0 [1,1,0,0,0,0|0,0,2]=4 83 B9R1.35 CC(=O)C1=CC=C(S1)C CNP0184768.0 [1,1,0,0,0,0|1,0,1]=4 84 B9R1.35 CC(=O)C1=CN=C(O1)C CNP0541227.0 [1,1,0,0,0,0|0,1,1]=4 85 B9R1.35 CC1=NC=C(N1)C(=O)O CNP0443494.0 [1,1,0,0,0,0|2,0,0]=4 86 B9R1.33 CC1=C(SC=N1)CCCl CNP0572414.0 [1,1,0,0,0,0|0,0,2]=4 87 B9R1.33 CC1=C(SC=N1)CCO CNP0408975.0 [1,1,0,0,0,0|0,0,2]=4 88 B9R1.41 CC(=O)C1=C(C=CS1)C CNP0290372.0 [1,1,0,0,0,0|1,0,1]=4 89 B9R1.41 CC1=C(OC=N1)C(=O)N CNP0037619.0 [1,1,0,0,0,0|1,1,0]=4 90 B9R1.41 CC1=C(SC=C1)C(=O)O CNP0195449.0 [1,1,0,0,0,0|2,0,0]=4 91 B11R1.37 C=CC1=NC=C(N=C1CC)C CNP0003041.0 [0,1,0,0,0,1|1,0,0]=3 92 B11R1.81 C=CCC1=NC=C(N=C1C)C CNP0134147.0 [0,1,0,0,0,1|1,0,0]=3 93 B11R1.81 CC=CC1=NC=C(N=C1C)C CNP0185639.0 [0,1,0,0,0,1|1,0,0]=3 94 B11R1.166 CC(=O)C1=NC=C(N=C1C)C CNP0361229.0 [0,1,0,0,0,1|1,0,1]=4 95 B11R1.167 CC(=O)C1=NC(=CN=C1C)C CNP0205737.0 [0,1,0,0,0,1|1,0,1]=4 96 B11R1.182 C=CCC1=NC(=CN=C1C)C CNP0014529.0 [0,1,0,0,0,1|1,0,0]=3 97 B11R1.182 CC=CC1=NC(=CN=C1C)C CNP0002579.0 [0,1,0,0,0,1|1,0,0]=3 98 B11R1.183 CCCC1=C(N=C(S1)C)CC CNP0186317.0 [0,2,0,0,0,0|0,0,2]=4 99 B11R1.183 CCCC1=C(SC(=N1)C)CC CNP0002542.0 [0,2,0,0,0,0|0,0,2]=4 100 B11R1.672 CC1=C(C(=C(S1)C(=O)O)C)C CNP0236757.0 [0,2,0,0,0,0|2,0,0]=4 101 B11R1.48 CCC1=C(N=C(S1)C(C)C)C CNP0334003.0 [0,2,0,0,0,0|0,0,2]=4 102 B11R1.50 CSC1=NC(=C(S1)C(=O)C)N CNP0188361.0 [0,2,0,0,0,0|1,0,1]=4 103 B11R1.50 CSC1=NC(=C(S1)C(=O)N)N CNP0110156.0 [0,2,0,0,0,0|2,0,0]=4 104 B11R1.187 CCCC1=NC(=C(S1)CC)C CNP0002541.0 [0,2,0,0,0,0|0,0,2]=4 105 B9R1.48 CC1=CC=CC=C(O1)C CNP0612010.0 [0,0,1,1,0,0|2,0,0]=4 106 B9R1.69 C=C1C=NC(=NC1=N)C CNP0524346.0 [0,0,1,1,0,0|2,0,0]=4 107 B9R1.69 CC1=CC=C(C(=N1)C)C CNP0390721.0 [0,0,1,1,0,0|1,0,1]=4 108 B9R1.69 CC1=CC=C(C(=N1)C)O CNP0056515.0 [0,0,1,1,0,0|2,0,0]=4 109 B9R1.34 CC1=CC(=NC(=C1)C)C CNP0261026.0 [0,0,1,1,0,0|1,0,1]=4 110 B9R1.34 CC1=CC(=NC(=N1)S)O CNP0294316.0 [0,0,1,1,0,0|2,0,0]=4 111 B11R2.36 CC1=CC=C2C=CSC2=N1 CNP0293549.0 [0,0,0,1,0,1|2,0,0]=4 112 B11R2.36 CC1=NC2=NC=CC2=NO1 CNP0001041.0 [0,0,0,1,0,1|1,1,0]=4 113 B11R2.36 CC1=NN=C2C=COC2=N1 CNP0157336.0 [0,0,0,1,0,1|2,0,0]=4 114 B11R2.36 CC1=NOC2=CC=NC2=N1 CNP0154530.0 [0,0,0,1,0,1|1,1,0]=4 115 B11R2.10 CC1=CC2=CC=CC=C2S1 CNP0195624.0 [0,1,0,1,0,0|1,0,1]=4 116 B11R2.10 CC1=NC2=CC=CC=C2O1 CNP0419573.0 [0,1,0,1,0,0|0,1,1]=4 117 B11R2.10 CC1=NC2=CC=CC=C2S1 CNP0308312.0 [0,1,0,1,0,0|0,0,1]=3 118 B11R2.10 CC1=NC2=CC=NOC2=N1 CNP0243449.0 [0,1,0,1,0,0|2,0,0]=4 119 B11R2.10 CC1=NC2=CN=COC2=N1 CNP0147877.0 [0,1,0,1,0,0|2,0,0]=4 120 B11R2.10 CC1=NC2=COC=NC2=N1 CNP0127260.0 [0,1,0,1,0,0|2,0,0]=4 121 B11R2.10 CC1=NC2=NC=CN=C2O1 CNP0001199.0 [0,1,0,1,0,0|1,1,0]=4 122 B11R2.10 CC1=NC2=NC=COC2=N1 CNP0145883.0 [0,1,0,1,0,0|2,0,0]=4 123 B11R2.10 CC1=NC2=NC=NC=C2O1 CNP0001304.0 [0,1,0,1,0,0|1,1,0]=4 124 B11R2.10 CC1=NC2=NN=CC=C2O1 CNP0125142.0 [0,1,0,1,0,0|1,1,0]=4 125 B11R2.10 CC1=NC2=NOC=CC2=N1 CNP0372558.0 [0,1,0,1,0,0|2,0,0]=4 126 B11R2.10 NC1=NC2=CC=CC=C2S1 CNP0256238.0 [0,1,0,1,0,0|1,0,1]=4 127 B11R2.10 OC1=NC2=CC=CC=C2S1 CNP0172585.0 [0,1,0,1,0,0|1,0,1]=4 128 B11R2.10 SC1=NC2=CC=CC=C2S1 CNP0527049.0 [0,1,0,1,0,0|1,0,1]=4 129 B9R1.1 C=CC1=CC=C(C=C1)C CNP0003402.0 [1,0,0,0,0,1|2,0,0]=4 130 B9R1.1 C=CC1=CN=C(C=N1)C CNP0137155.0 [1,0,0,0,0,1|1,0,0]=3