0 B8R1.7 CC(=O)C1=NC=NO1 A10624 [0,0,0,0,0,0|1,1,0]=2 1 B8R1.7 CC(=O)C1=NSC=C1 AT21125 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.7 C[C@H](N)C1=CC=NS1 AT21225 [0,0,0,0,0,0|3,0,1]=4 3 B8R1.7 C[C@H](N)C1=CNC=N1 C91192 [0,0,0,0,0,0|3,0,1]=4 4 B8R1.7 C[C@H](N)C1=CNC=N1 C91193 [0,0,0,0,0,0|3,0,1]=4 5 B8R1.7 C[C@H](N)C1=COC=N1 AT12536 [0,0,0,0,0,0|3,0,1]=4 6 B8R1.7 C[C@H](N)C1=NNC=C1 32103 [0,0,0,0,0,0|3,0,1]=4 7 B8R1.7 C[C@H](N)C1=NOC=C1 33764 [0,0,0,0,0,0|3,0,1]=4 8 B8R1.7 C[C@H](O)C1=CC=NS1 AT21152 [0,0,0,0,0,0|2,0,2]=4 9 B8R1.7 C[C@H](O)C1=NOC=C1 AT21815 [0,0,0,0,0,0|2,0,2]=4 10 B8R1.7 O=C(O)C1=NN=CO1 D74898 [0,0,0,0,0,0|2,1,0]=3 11 B8R1.7 OB(O)C1=NC=CO1 AT24593 [0,0,0,0,0,0|2,1,1]=4 12 B8R1.7 OB(O)C1=NC=CS1 AT24594 [0,0,0,0,0,0|2,0,1]=3 13 B7R1.1 CCC1=NNC=C1 D77034 [1,0,0,0,0,0|2,0,1]=4 14 B7R1.1 CNC1=NN=CN1 AT21326 [1,0,0,0,0,0|3,0,0]=4 15 B7R1.1 COC1=CNC=N1 AT24767 [1,0,0,0,0,0|3,0,0]=4 16 B7R1.1 CSC1=NNC=C1 W10957 [1,0,0,0,0,0|3,0,0]=4 17 B7R1.1 NCC1=NN=CS1 AT18927 [1,0,0,0,0,0|2,0,1]=4 18 B7R1.1 O=CC1=CC=NO1 C73163 [1,0,0,0,0,0|2,1,0]=4 19 B7R1.1 O=CC1=NNC=N1 C15565 [1,0,0,0,0,0|2,0,0]=3 20 B7R1.1 O=CC1=NON=C1 D74167 [1,0,0,0,0,0|3,0,0]=4 21 B7R1.1 O=CC1=NSN=C1 AT12124 [1,0,0,0,0,0|3,0,0]=4 22 B7R1.1 OCC1=NN=CS1 AT19532 [1,0,0,0,0,0|1,0,2]=4 23 B9R1.11 N[C@@H](CO)C1=NC=CS1 N14687 [0,1,0,0,0,0|1,0,1]=3 24 B9R1.19 O=S(=O)(F)C1=NC=CN1 AT12201 [0,1,0,0,0,0|3,0,0]=4 25 B9R1.35 CC(=O)C1=CC(Br)=CO1 AT15600 [0,1,0,0,0,0|1,1,0]=3 26 B9R1.35 CC(=O)C1=CC(N)=NN1 P14350 [0,1,0,0,0,0|2,0,1]=4 27 B9R1.35 CC(=O)C1=CNC(Br)=C1 AC9410 [0,1,0,0,0,0|3,0,0]=4 28 B9R1.35 CC(=O)C1=NN(C)C=N1 91785 [0,1,0,0,0,0|2,0,0]=3 29 B9R1.35 CC1=COC(C(=O)O)=C1 P12603 [0,1,0,0,0,0|2,1,0]=4 30 B9R1.35 CC1=COC(C(=O)O)=N1 94252 [0,1,0,0,0,0|1,1,0]=3 31 B9R1.35 CN(C)C1=NC(Br)=NS1 AT11926 [0,1,0,0,0,0|3,0,0]=4 32 B9R1.35 NC1=CSC(C(=O)[O-])=N1 D77136 [0,1,0,0,0,0|1,0,0]=2 33 B9R1.35 NC1=NN=C(C(=O)[O-])O1 AT24497 [0,1,0,0,0,0|2,1,0]=4 34 B9R1.35 O=C(O)C1=CC(Cl)=NS1 AT21207 [0,1,0,0,0,0|3,0,0]=4 35 B9R1.35 O=C(O)C1=NC(Br)=CN1 AT15621 [0,1,0,0,0,0|2,0,0]=3 36 B9R1.35 O=C(O)C1=NSC(Br)=C1 AT21100 [0,1,0,0,0,0|3,0,0]=4 37 B9R1.35 O=C(O)C1=NSC(I)=C1 AT21162 [0,1,0,0,0,0|3,0,0]=4 38 B9R1.35 O=C1N=C(C(=O)O)NO1 D73603 [0,1,0,0,0,0|3,0,0]=4 39 B9R1.41 CC(=O)C1=NC=NN1C AT12450 [0,1,0,0,0,0|2,0,0]=3 40 B9R1.41 C[C@H](N)C1=NC=CN1C AT22197 [0,1,0,0,0,0|2,0,1]=4 41 B9R1.41 C[C@H](N)C1=NC=CN1C AT22198 [0,1,0,0,0,0|2,0,1]=4 42 B9R1.41 O=C(O)C1=C(Br)C=NS1 AT21094 [0,1,0,0,0,0|3,0,0]=4 43 B9R1.41 O=C(O)C1=NOC=C1Br AT19731 [0,1,0,0,0,0|3,0,0]=4 44 B9R1.41 O=C(O)C1=NSC=C1Br AT21160 [0,1,0,0,0,0|3,0,0]=4 45 B9R1.41 O=[N+]([O-])C1=C(Cl)C=CS1 D86068 [0,1,0,0,0,0|3,0,0]=4 46 B9R1.6 CN(N)C1=CC=CN=C1 D74848 [0,0,0,0,0,1|3,0,0]=4 47 B9R1.6 CN(N)C1=NC=CC=C1 D86030 [0,0,0,0,0,1|3,0,0]=4 48 B9R1.6 C[C@H](O)C1=NN=CC=C1 P14065 [0,0,0,0,0,1|1,0,2]=4 49 B9R1.6 C[P@H](=O)C1=CC=CC=C1 O11981 [0,0,0,0,0,1|3,0,0]=4 50 B9R1.6 NC(=S)C1=NN=CC=C1 O12058 [0,0,0,0,0,1|2,1,0]=4 51 B9R1.6 O=C(O)C1=NC=NN=C1 D73602 [0,0,0,0,0,1|3,0,0]=4 52 B6R1.2 FC1=NC=CN1 73631 [2,0,0,0,0,0|2,0,0]=4 53 B6R1.2 O=C1NC=CO1 C74434 [2,0,0,0,0,0|0,1,1]=4 54 B6R1.2 OC1=CC=CS1 AC4704 [2,0,0,0,0,0|1,0,1]=4 55 B8R1.1 CC1=CC(C=O)=NS1 F14135 [1,1,0,0,0,0|2,0,0]=4 56 B8R1.1 CC1=COC(C=O)=C1 P11782 [1,1,0,0,0,0|1,1,0]=4 57 B8R1.1 CCC1=CC=C(N)S1 AT14665 [1,1,0,0,0,0|1,0,1]=4 58 B8R1.1 CCC1=NC=C(Br)O1 AT18672 [1,1,0,0,0,0|0,1,1]=4 59 B8R1.1 CNC1=NC(Br)=NS1 AT11927 [1,1,0,0,0,0|2,0,0]=4 60 B8R1.1 CNC1=NC(N)=CS1 CS2925 [1,1,0,0,0,0|1,0,0]=3 61 B8R1.1 COC1=CC(Br)=CS1 P19567 [1,1,0,0,0,0|2,0,0]=4 62 B8R1.1 COC1=NC(I)=CS1 AT14886 [1,1,0,0,0,0|1,0,0]=3 63 B8R1.1 COC1=NC=C(I)S1 AT14884 [1,1,0,0,0,0|1,0,0]=3 64 B8R1.1 CSC1=NC=C(Br)S1 AT14712 [1,1,0,0,0,0|1,0,0]=3 65 B8R1.1 N#CC1=NC=C(Cl)S1 P11457 [1,1,0,0,0,0|1,0,1]=4 66 B8R1.1 O=CC1=CC(Cl)=CN1 P10223 [1,1,0,0,0,0|1,0,1]=4 67 B8R1.1 O=CC1=CC(F)=CS1 D74660 [1,1,0,0,0,0|1,0,0]=3 68 B8R1.1 O=CC1=CC=C(F)S1 87160 [1,1,0,0,0,0|1,0,0]=3 69 B8R1.1 O=CC1=NC(Br)=CN1 AT15314 [1,1,0,0,0,0|1,0,0]=3 70 B8R1.8 NCCC1=NC=CN1 AT24211 [1,1,0,0,0,0|1,0,1]=4 71 B8R1.8 NCCC1=NN=CS1 P12515 [1,1,0,0,0,0|1,0,1]=4 72 B8R1.11 CC1=C(C=O)SN=C1 AT21137 [1,1,0,0,0,0|2,0,0]=4 73 B8R1.11 CN1C=NN=C1C=O D73389 [1,1,0,0,0,0|2,0,0]=4 74 B8R1.11 NC1=C(C=O)OC=C1 D74825 [1,1,0,0,0,0|1,1,0]=4 75 B8R1.11 O=CC1=C(Br)C=NS1 D75843 [1,1,0,0,0,0|2,0,0]=4 76 B8R1.11 O=CC1=C(Cl)C=CN1 P10927 [1,1,0,0,0,0|1,0,1]=4 77 B8R1.11 O=CC1=C(Cl)C=CO1 AC2692 [1,1,0,0,0,0|1,1,0]=4 78 B8R1.11 O=CC1=C(F)C=CS1 D74567 [1,1,0,0,0,0|1,0,0]=3 79 B8R1.38 COC(=O)C1=CCC1 P16819 [0,1,0,0,1,0|1,0,1]=4 80 B10R1.13 CC(=O)C1=CN=C(N)N=C1 O10258 [0,1,0,0,0,1|2,0,0]=4 81 B10R1.13 CC(=O)C1=NC=C(O)C=N1 AT23878 [0,1,0,0,0,1|1,0,0]=3 82 B10R1.13 C[S@](=O)C1=CN=C(Br)C=C1 22983 [0,1,0,0,0,1|2,0,0]=4 83 B10R1.13 O=C(O)C1=NC=C(O)C=N1 H11150 [0,1,0,0,0,1|2,0,0]=4 84 B10R1.15 O=C(CBr)C1=CN=CN=C1 O10670 [0,1,0,0,0,1|2,0,0]=4 85 B10R1.28 CS(=O)(=O)C1=NN=CC=N1 AT22007 [0,1,0,0,0,1|2,0,0]=4 86 B10R1.61 NC1=CC=NN=C1C(=O)O F13675 [0,1,0,0,0,1|2,0,0]=4 87 B10R1.61 O=C(O)C1=C(S)C=CN=C1 AT16203 [0,1,0,0,0,1|2,0,0]=4 88 B10R1.113 CC(=O)C1=NC(C)=CC=N1 P10715 [0,1,0,0,0,1|1,0,0]=3 89 B10R1.23 O=C(O)[C@H](F)C1=CC=CS1 D76404 [0,1,0,0,0,1|2,0,0]=4 90 B10R1.54 CC(=O)CN1N=CC(Br)=N1 AT15937 [0,1,0,0,0,1|2,0,0]=4 91 B10R1.54 CC(=O)N[C@@H]1CC=C(Br)S1 78702 [0,1,0,0,0,1|1,0,1]=4 92 B10R1.54 CC1=CN=C(CC(=O)[O-])O1 AT23460 [0,1,0,0,0,1|1,1,0]=4 93 B10R1.54 CC1=CN=C(CC(=O)[O-])O1 AT23461 [0,1,0,0,0,1|1,1,0]=4 94 B10R1.54 CC1=NN=C(CC(=O)O)S1 72704 [0,1,0,0,0,1|2,0,0]=4 95 B10R1.54 O=C(O)CC1=NC=C(Cl)S1 P12957 [0,1,0,0,0,1|1,0,0]=3 96 B10R1.14 CCC(=O)C1=NOC(N)=C1 88478 [0,2,0,0,0,0|2,0,0]=4 97 B10R1.14 COC(=O)C1=CC(=O)NS1 D77112 [0,2,0,0,0,0|2,0,0]=4 98 B10R1.14 COC(=O)C1=CC(Cl)=CN1 P18992 [0,2,0,0,0,0|1,0,1]=4 99 B10R1.14 COC(=O)C1=CC(O)=CN1 D75981 [0,2,0,0,0,0|1,0,1]=4 100 B10R1.149 COC(=O)C1=C(F)C=CO1 AC5536 [0,2,0,0,0,0|1,1,0]=4 101 B10R1.55 O=S(=O)(F)C1=NC(Br)=CS1 AT12298 [0,2,0,0,0,0|2,0,0]=4 102 B10R1.55 O=S(=O)(F)C1=NC(Cl)=CS1 AT12293 [0,2,0,0,0,0|2,0,0]=4 103 B10R1.31 CC(=O)C1=NC=C(C#N)S1 AT24584 [0,2,0,0,0,0|0,0,0]=2 104 B10R1.31 CC(C)C1=NC=C(CCl)S1 AT15053 [0,2,0,0,0,0|1,0,1]=4 105 B10R1.31 COC1=NSC(C(C)=O)=C1 AT11832 [0,2,0,0,0,0|2,0,0]=4 106 B10R1.59 O=C(O)C1=C(F)C=C(Br)S1 AT22754 [0,2,0,0,0,0|2,0,0]=4 107 B10R1.194 CC1=CN=C(C(=O)O)N1C AT22510 [0,2,0,0,0,0|2,0,0]=4 108 B10R1.194 CC1=CSC(C(=O)O)=C1N 35392 [0,2,0,0,0,0|2,0,0]=4 109 B10R1.39 CCN1N=CN=C1C(C)=O AT12451 [0,2,0,0,0,0|2,0,0]=4 110 B10R1.39 O=CC1=C(C(=O)O)SC=C1 AT16398 [0,2,0,0,0,0|2,0,0]=4 111 B8R1.4 CC1=CC(I)=CN=C1 D76269 [0,0,1,1,0,0|2,0,0]=4 112 B8R1.4 SC1=CC(Cl)=CN=C1 AT19856 [0,0,1,1,0,0|1,0,1]=4 113 B10R2.2 O=C1CC2=CC=NN2C1 D73592 [0,0,0,1,0,1|2,0,0]=4 114 B10R2.2 O=C1CC2=NC=CN2C1 AT24595 [0,0,0,1,0,1|1,0,0]=3 115 B10R2.32 O=C1CCC2=C1N=CO2 AT24635 [0,1,0,1,0,0|2,0,0]=4 116 B10R2.32 O=C1CCC2=C1N=CS2 AT24601 [0,1,0,1,0,0|2,0,0]=4 117 B10R2.32 O=C1CCC2=C1OC=C2 D74775 [0,1,0,1,0,0|1,1,0]=4 118 B10R2.32 O=C1CCC2=C1SC=N2 AT24604 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.2 CCC1=NC=CC=N1 D86044 [1,0,0,0,0,1|1,0,1]=4 120 B10R1.18 CC(=O)CC1=NC=CC=N1 P10714 [0,0,0,0,0,2|1,0,0]=3 121 B10R1.18 O=C(O)CC1=NC=NC=C1 P10413 [0,0,0,0,0,2|2,0,0]=4 122 B10R1.18 O=C(O)CC1=NN=CC=C1 P10994 [0,0,0,0,0,2|2,0,0]=4