0 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,0,0,0,0,0|0,1,2]=3 1 B9R1.23 CCC1=NC(C)=C(C)S1 HMDB0040068 [0,0,0,0,0,0|0,0,2]=2 2 B9R1.23 CCC1SC(C)C(C)=N1 HMDB0037176 [0,0,0,0,0,0|0,0,0]=0 3 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,0,0,0,0,0|1,0,2]=4 4 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [1,0,0,0,0,0|2,0,1]=4 5 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [1,0,0,0,0,0|2,0,1]=4 6 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [1,0,0,0,0,0|0,1,2]=4 7 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [1,0,0,0,0,0|0,0,2]=3 8 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [1,0,0,0,0,0|0,1,2]=4 9 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [1,0,0,0,0,0|0,1,2]=4 10 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [1,0,0,0,0,0|0,0,2]=3 11 B8R1.18 CC1OC(C)C(C)=N1 HMDB0031199 [1,0,0,0,0,0|0,1,0]=2 12 B8R1.18 CC1OC(C)C(C)O1 HMDB0040279 [1,0,0,0,0,0|1,1,1]=4 13 B8R1.18 CC1SC(C)C(C)=N1 HMDB0038973 [1,0,0,0,0,0|0,0,0]=1 14 B10R1.34 CCC1CC(C)C(=O)C1=O HMDB0037167 [0,1,0,0,0,0|3,0,0]=4 15 B10R1.35 CCC1=NC(C)=C(CC)S1 HMDB0040075 [0,1,0,0,0,0|0,0,2]=3 16 B10R1.58 CC(C)C1=NC(C)=C(C)O1 HMDB0037871 [0,1,0,0,0,0|0,1,2]=4 17 B10R1.58 CC(C)C1=NC(C)=C(C)S1 HMDB0040074 [0,1,0,0,0,0|0,0,2]=3 18 B10R1.131 CCCC1=NC(C)=C(C)O1 HMDB0037869 [0,1,0,0,0,0|0,1,2]=4 19 B10R1.131 CCCC1=NC(C)=C(C)S1 HMDB0040073 [0,1,0,0,0,0|0,0,2]=3 20 B8R0.8 CCC/C=C(\C)C(C)=O HMDB0031590 [0,0,1,0,0,0|1,1,1]=4 21 B8R0.8 CCCCC(=O)C(C)C HMDB0032402 [0,0,1,0,0,0|3,0,0]=4 22 B8R0.8 CCCCC(C)C(O)=O HMDB0031594 [0,0,1,0,0,0|3,0,0]=4 23 B8R0.8 CCCOC(=O)C(C)C HMDB0036209 [0,0,1,0,0,0|3,0,0]=4 24 B8R0.8 CCCOC(=O)C(C)S HMDB0032495 [0,0,1,0,0,0|2,0,0]=3 25 B8R0.19 CCC(S)SC(S)CC HMDB0040235 [0,0,1,0,0,0|2,0,1]=4 26 B10R1.176 CCC1=CN=C(C)C(C)=N1 HMDB0029727 [0,0,0,0,0,1|1,0,2]=4 27 B7R0.3 CCCCC(=O)CC HMDB0031482 [1,0,1,0,0,0|2,0,0]=4 28 B7R0.3 CCCCC(C)C=O HMDB0040191 [1,0,1,0,0,0|2,0,0]=4 29 B7R0.3 CCCCC(C)CC HMDB0031583 [1,0,1,0,0,0|1,0,1]=4 30 B7R0.3 CCCOC(=O)CC HMDB0030059 [1,0,1,0,0,0|2,0,0]=4 31 B7R0.3 CCCSC(S)CC HMDB0040056 [1,0,1,0,0,0|1,0,1]=4 32 B7R0.3 CCSSC(C)SC HMDB0033046 [1,0,1,0,0,0|2,0,0]=4 33 B7R0.4 CCCCCC(C)S HMDB0032303 [1,0,1,0,0,0|1,0,1]=4 34 B7R0.5 CCCC(C)C(C)C HMDB0037617 [1,0,1,0,0,0|1,0,1]=4 35 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [1,0,1,0,0,0|2,0,0]=4 36 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [1,0,1,0,0,0|2,0,0]=4 37 B7R0.7 CCSC(C)SSC HMDB0033057 [1,0,1,0,0,0|2,0,0]=4 38 B7R0.12 CCC(SC)SSC HMDB0033042 [1,0,1,0,0,0|2,0,0]=4 39 B7R1.1 CCC1=NC=CS1 HMDB0040036 [2,0,0,0,0,0|0,0,2]=4 40 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [2,0,0,0,0,0|0,0,2]=4 41 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [2,0,0,0,0,0|0,0,2]=4 42 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [2,0,0,0,0,0|0,1,0]=3 43 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [2,0,0,0,0,0|0,0,0]=2 44 B7R1.2 CC1SSC(C)S1 HMDB0031470 [2,0,0,0,0,0|2,0,0]=4 45 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [2,0,0,0,0,0|0,0,2]=4 46 B7R1.4 CC1SCCC1=O HMDB0038556 [2,0,0,0,0,0|2,0,0]=4 47 B9R0.13 CCCCC(CO)C(C)=O HMDB0036165 [0,1,1,0,0,0|2,0,0]=4 48 B9R0.40 CCC(SSC)S/C=C/C HMDB0033043 [0,1,1,0,0,0|2,0,0]=4 49 B9R0.40 CCSSC(CC)SCC HMDB0033045 [0,1,1,0,0,0|1,0,1]=4 50 B9R1.21 CCC1=CN=C(CC)S1 HMDB0040097 [1,1,0,0,0,0|0,0,2]=4 51 B9R1.21 CCC1=NC(CC)=CS1 HMDB0040101 [1,1,0,0,0,0|0,0,2]=4 52 B9R1.35 CC(C)C1=NC(C)=CS1 HMDB0037156 [1,1,0,0,0,0|0,0,2]=4 53 B11R1.74 CC(C)C1NC(C)SC(C)S1 HMDB0040332 [0,1,0,0,0,1|0,0,2]=4 54 B11R1.74 CC(C)C1SC(C)NC(C)S1 HMDB0040333 [0,1,0,0,0,1|1,0,1]=4 55 B11R1.48 CCC1=C(C)N=C(S1)C(C)C HMDB0040082 [0,2,0,0,0,0|0,0,2]=4 56 B11R1.48 CCC1=C(C)SC(=N1)C(C)C HMDB0040081 [0,2,0,0,0,0|0,0,2]=4 57 B11R1.187 CCCC1=NC(C)=C(CC)S1 HMDB0040080 [0,2,0,0,0,0|0,0,2]=4 58 B11R1.187 CCCC1=NC(CC)=C(C)S1 HMDB0040079 [0,2,0,0,0,0|0,0,2]=4 59 B11R1.226 CCC(C)C1SC(C)C(C)=N1 HMDB0037514 [0,2,0,0,0,0|0,0,0]=2 60 B11R1.80 CC(C)CC1SC(C)C(C)=N1 HMDB0037159 [0,2,0,0,0,0|0,0,0]=2 61 B9R1.6 CC(=O)C1=NCCCC1 HMDB0030345 [0,0,1,1,0,0|0,1,1]=4 62 B7R0.10 CCC(S)C(C)C=O HMDB0035176 [0,0,1,0,1,0|2,0,0]=4 63 B7R0.10 CCC(S)C(C)CO HMDB0034878 [0,0,1,0,1,0|1,0,1]=4 64 B9R1.34 CC1NC(C)SC(C)S1 HMDB0031187 [1,0,0,0,0,1|0,0,2]=4 65 B9R1.34 CC1OC(C)SC(C)O1 HMDB0039653 [1,0,0,0,0,1|1,0,1]=4 66 B9R1.34 CC1SC(C)SC(C)S1 HMDB0031671 [1,0,0,0,0,1|1,0,1]=4