0 B9R1.6 CC(=O)C1=NN=CC=C1 37064 [0,0,0,0,0,0|2,0,2]=4 1 B9R1.6 CC(=O)[C@@H]1CNCCO1 90399 [0,0,0,0,0,0|2,0,2]=4 2 B9R1.6 O=C(O)C1=CCNCC1 30668 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.6 O=C(O)[C@@H]1CNCCN1 P16892 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.6 O=C(O)[C@@H]1COCCN1 24948 [0,0,0,0,0,0|1,1,2]=4 5 B9R1.6 O=C(O)[C@@H]1COCCN1 70235 [0,0,0,0,0,0|1,1,2]=4 6 B9R1.6 O=C(O)[C@@H]1COCCN1 70713 [0,0,0,0,0,0|1,1,2]=4 7 B9R1.6 O=C(O)[C@@H]1CSCCN1 66696 [0,0,0,0,0,0|1,0,2]=3 8 B9R1.6 O=C(O)[C@@H]1CSCCN1 77693 [0,0,0,0,0,0|1,0,2]=3 9 B9R1.6 O=C(O)[C@H]1CCCSC1 37673 [0,0,0,0,0,0|2,0,2]=4 10 B9R1.6 O=C(O)[C@H]1NCCCS1 C76501 [0,0,0,0,0,0|3,0,1]=4 11 B8R1.2 O=C[C@@H]1CCCCN1 62054 [1,0,0,0,0,0|1,0,2]=4 12 B10R1.13 C[C@@H]1CC=C(C(=O)O)CC1 D79048 [0,1,0,0,0,0|3,0,0]=4 13 B10R1.15 COC(=O)C1=CCCNC1 AC6481 [0,1,0,0,0,0|2,0,1]=4 14 B10R1.15 COC(=O)C1=CCNCC1 31667 [0,1,0,0,0,0|3,0,0]=4 15 B10R1.15 COC(=O)C1=CNCCC1 P15502 [0,1,0,0,0,0|2,0,0]=3 16 B10R1.15 COC(=O)[C@@H]1COCCN1 25784 [0,1,0,0,0,0|0,1,2]=4 17 B10R1.15 COC(=O)[C@@H]1COCCN1 31155 [0,1,0,0,0,0|0,1,2]=4 18 B10R1.15 COC(=O)[C@@H]1COCCN1 P10713 [0,1,0,0,0,0|0,1,2]=4 19 B10R1.61 CC(=O)N1CCCCC1=O 50302 [0,1,0,0,0,0|3,0,0]=4 20 B8R1.7 CC(=O)C1=CC=NO1 I11392 [0,0,0,0,1,0|2,0,1]=4 21 B8R1.7 CC(=O)C1=CC=NO1 Y10704 [0,0,0,0,1,0|2,0,1]=4 22 B8R1.7 CC(=O)C1=CC=NS1 62850 [0,0,0,0,1,0|2,0,1]=4 23 B8R1.7 CC(=O)C1=CN=CS1 66660 [0,0,0,0,1,0|2,0,1]=4 24 B8R1.7 CC(=O)C1=CN=NS1 66662 [0,0,0,0,1,0|3,0,0]=4 25 B8R1.7 CC(=O)C1=CNN=C1 50308 [0,0,0,0,1,0|2,0,1]=4 26 B8R1.7 CC(=O)C1=NOC=C1 33729 [0,0,0,0,1,0|1,0,2]=4 27 B8R1.7 CC(=O)[C@H]1CCOC1 79964 [0,0,0,0,1,0|0,1,2]=4 28 B8R1.7 CC(=O)[C@H]1NCCS1 C73779 [0,0,0,0,1,0|0,0,1]=2 29 B8R1.7 O=C(O)C1=CN=NN1 28556 [0,0,0,0,1,0|3,0,0]=4 30 B8R1.7 O=C(O)C1=CSN=C1 83094 [0,0,0,0,1,0|2,0,1]=4 31 B8R1.7 O=C(O)[C@@H]1CCCN1 D77952 [0,0,0,0,1,0|1,0,2]=4 32 B10R1.18 CC(=O)C=C1CCCCC1 W15953 [0,0,0,0,0,1|2,0,1]=4 33 B7R1.3 O=C1C=CCCN1 88830 [2,0,0,0,0,0|1,0,0]=3 34 B7R1.3 O=C1CSCCN1 23643 [2,0,0,0,0,0|0,0,1]=3 35 B9R0.6 CCOC(=O)C(=O)C(C)=O C15077 [0,1,1,0,0,0|1,1,0]=4 36 B9R1.15 O=CC1=C(Br)CCCC1 AC9040 [1,1,0,0,0,0|2,0,0]=4 37 B9R1.15 O=CC1=C(Cl)CCCC1 31222 [1,1,0,0,0,0|2,0,0]=4 38 B9R1.11 CNC(=O)C1=CN=CN1 P16942 [0,1,0,0,1,0|1,0,1]=4 39 B9R1.11 CNC(=O)[C@@H]1CCCN1 C13792 [0,1,0,0,1,0|0,0,2]=4 40 B9R1.11 COC(=O)C1=CCSC1 T71209 [0,1,0,0,1,0|0,0,2]=4 41 B9R1.11 COC(=O)C1=CSN=N1 W15897 [0,1,0,0,1,0|1,0,1]=4 42 B9R1.11 COC(=O)[C@@H]1CCCN1 D82335 [0,1,0,0,1,0|0,0,2]=4 43 B9R1.35 CC(=O)C1=CSC(Br)=C1 25953 [0,1,0,0,1,0|0,0,2]=4 44 B9R1.35 CC(=O)C1=CSC(Br)=N1 51523 [0,1,0,0,1,0|0,0,2]=4 45 B9R1.35 CC(=O)C1=CSC(C)=N1 A12305 [0,1,0,0,1,0|0,0,2]=4 46 B9R1.35 CC(=O)C1=CSC(Cl)=C1 37629 [0,1,0,0,1,0|0,0,2]=4 47 B9R1.35 CC(=O)C1=CSC(N)=N1 35110 [0,1,0,0,1,0|0,0,2]=4 48 B9R1.41 CC(=O)C1=C(C)SC=N1 C72473 [0,1,0,0,1,0|0,0,2]=4 49 B9R1.41 CC(=O)C1=CN=CN1C W13364 [0,1,0,0,1,0|1,0,1]=4 50 B9R1.41 CC(=O)N1CCNC1=S D93030 [0,1,0,0,1,0|2,0,0]=4 51 B9R1.41 CC1=C(C(=O)O)CCO1 W15901 [0,1,0,0,1,0|1,1,0]=4 52 B11R1.16 CCOC(=O)C1=CNCCS1 D85953 [0,2,0,0,0,0|2,0,0]=4 53 B11R1.16 CCOC(=O)[C@@H]1CSCCN1 66701 [0,2,0,0,0,0|0,0,2]=4 54 B9R1.7 CC1=CC=C(CCN)S1 29986 [0,0,1,1,0,0|1,1,0]=4 55 B9R1.23 CCN1C=C(N)C(C)=N1 D79752 [0,0,1,1,0,0|2,0,0]=4 56 B11R2.678 O=C1CC2CSCC(C1)N2 38072 [0,0,0,1,0,1|0,0,2]=4 57 B7R1.1 COC1=CCCC1 D93350 [1,0,0,0,1,0|2,0,0]=4 58 B7R1.1 O=CC1=CCC=C1 77835 [1,0,0,0,1,0|1,0,1]=4 59 B7R1.1 O=CC1=CCCC1 26227 [1,0,0,0,1,0|1,0,0]=3 60 B7R1.1 O=CC1=CCCO1 D79895 [1,0,0,0,1,0|1,0,0]=3 61 B7R1.18 NC(=O)[C@@H]1CCN1 20741 [0,0,0,0,2,0|1,0,1]=4 62 B7R1.18 NC(=O)[C@@H]1CCN1 21273 [0,0,0,0,2,0|1,0,1]=4 63 B7R1.18 O=C(O)C1=CCC1 P16818 [0,0,0,0,2,0|1,0,0]=3