diff options
| author | davor <vorgrimmlerdavid@gmx.de> | 2013-09-11 15:00:57 +0200 |
|---|---|---|
| committer | davor <vorgrimmlerdavid@gmx.de> | 2013-09-11 15:00:57 +0200 |
| commit | 856bfc9d07a22b24d244448854f78ce95a7df83d (patch) | |
| tree | ad582a2bb75fa473945f5ca75b4cfd92ec08378c | |
| parent | 77f2d2a5cc4a5a09d0a1ac455629a031ca53ae9b (diff) | |
Added two regression datasets
| -rw-r--r-- | test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv | 581 | ||||
| -rw-r--r-- | test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv | 1217 |
2 files changed, 1798 insertions, 0 deletions
diff --git a/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv b/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv new file mode 100644 index 0000000..f9606a0 --- /dev/null +++ b/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv @@ -0,0 +1,581 @@ +STRUCTURE_SMILES,LC50_mmol +O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C,0.000000421 +O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,0.000012100 +O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1,0.000013200 +C1=CC=C2C3=CC=CC=C3N(C2=C1)C=C,0.000016600 +CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2,0.000018200 +C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl,0.000040900 +CCOP(=S)(OCC)SCSC(C)(C)C,0.000046100 +CC[Sn](CC)(CC)CC,0.000046800 +OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,0.000051600 +CCCC[Sn](CCCC)(CCCC)CCCC,0.000130000 +OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,0.000190000 +ClC1=CC(Cl)=C([N+]([O-])=O)C=C1[N+]([O-])=O,0.000192000 +O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,0.000202000 +ClCC1=CC=C(CCl)C=C1,0.000223000 +OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C,0.000232000 +CCOP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2,0.000243000 +C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,0.000251000 +NC1=CC=C(CCCCCCCCCC)C=C1,0.000266000 +C=CC=O,0.000303000 +CCCCCCCCCCCCCN,0.000328000 +Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,0.000345000 +[H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,0.000413000 +C1=CC=CC=C1SSC2=CC=CC=C2,0.000504000 +CCCCCCCCCCCCN,0.000556000 +NC1=CC=C(CCCCCCCC)C=C1,0.000584000 +CCCCCCCCCC1=CC=C(O)C=C1,0.000635000 +C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,0.000639000 +ClC1=CC=C(SCSP(=S)(OCC)OCC)C=C1,0.000700000 +ClC1=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1,0.000818000 +S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,0.000907000 +N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,0.000908000 +OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.000912000 +BrC(Br)C1=C(C(Br)Br)C=CC=C1,0.001040000 +O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O,0.001110000 +C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,0.001120000 +OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,0.001150000 +NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,0.001170000 +CCCCCCCCCCCN,0.001230000 +C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2,0.001450000 +C=C(CCl)C(Cl),0.001520000 +OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,0.001650000 +OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.001670000 +CCCCCCCCOC1=CC=CC=C1NC(=O)C,0.001710000 +OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,0.001770000 +CCCCCCCCCCCC(=O)C,0.001810000 +N1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,0.001870000 +ClCC1=CC(C=C)=CC=C1,0.002030000 +C(CC(CC1CC23)C2)(C1)C3,0.002060000 +C=CCCCCCCC=C,0.002100000 +CCCCOC(=O)C1=CC=C(C(=O)OCCCC)C=C1,0.002120000 +Cl\C=C\CCl,0.002150000 +OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],0.002230000 +CCCCCCCCCCCC#N,0.002370000 +C1=C(C(=O)CBr)C(OC)=CC=C1OC,0.002550000 +OC1=C(I)C=C(I)C=C1I,0.002560000 +C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,0.002660000 +CCCCOC(=O)C=CC(=O)OCCCC,0.002760000 +O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C[C@](C=C)(C)CC2)=CC1,0.002880000 +BrC1=C(O)C(C=O)=CC(Br)=C1,0.003040000 +CC(C)(C)C1=CC=C(C=C)C=C1,0.003060000 +CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,0.003230000 +C#CC(O)CCCCC,0.003270000 +C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,0.003590000 +ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C,0.003630000 +O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,0.003810000 +CCCCCCNCCCCCC,0.004210000 +[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1,0.004220000 +ClC(Cl)C1=C(Cl)C=CC=C1Cl,0.004220000 +BrCCCCCCCC,0.004340000 +OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,0.004440000 +CC(C=NOC(=O)NC)(SC)C,0.004520000 +CCOC(=O)C(Cl)C(=O)OCC,0.004880000 +C1(C=O)=C(O)C=CC(Cl)=C1,0.004920000 +O=[C@](O)[C@@]1(C)[C@]([C@]([C@]([H])2CC3)(C)CCC1)([H])CCC2=C\C3=C(C)/C,0.004930000 +OC1=C(O)C=C(Cl)C(Cl)=C1,0.004970000 +OC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl,0.005120000 +C1(C=O)=CC(C(F)(F)F)=CC=C1,0.005310000 +C1=CC(F)=CC=C1OC2=CC=C(F)C=C2,0.005480000 +C=CCO,0.005510000 +C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2,0.005510000 +C1(C=O)=C(F)C(F)=C(F)C(F)=C1F,0.005610000 +C1=CC(O)=CC=C1/N=N/C2=CC=CC=C2,0.006000000 +ClC(C(Cl)(Cl)Cl)(Cl)Cl,0.006000000 +CCCCCCCCCCC(=O)C,0.006400000 +OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C,0.006430000 +C1(C=O)=C(O)C=CC(Br)=C1,0.006460000 +CCCCCCCCCCN,0.006550000 +C1=CC=CC=C1C(=O)CC(=O)C,0.006780000 +C(O)C#CCCCCCCC,0.006940000 +O=[C@](O)[C@@]3(C)[C@@]2([H])[C@@](CCC3)(C)C1=C(CC2)C=[C@@]([C@@H](C)C)C=C1,0.006990000 +C=CC(=O)OCCCCCC,0.007100000 +IC(I)I,0.007420000 +CC(C)(C)SSC(C)(C)C,0.007680000 +C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,0.007690000 +C=C(C)C(=O)OCC=C,0.007850000 +O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C=[C@@]([C@@H](C)C)CC2)=CC1,0.007870000 +BrCCCCCCC,0.008210000 +N#CCC#N,0.008480000 +OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O,0.008730000 +CCCCCCCCCC(=O)C,0.008810000 +C1=CC=CC2C3=CC=CC=C3OC1=2,0.008920000 +C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1,0.008950000 +C1=CC=CC(N)=C1C(=O)C2=CC=C(Cl)C=C2,0.009150000 +CNC(=O)OC1=CC(C)=C(N(C)C)C=C1,0.009360000 +C=CC(=O)OC1CCCCC1,0.009600000 +CCOP(OCC)(=S)SCCSCC,0.009950000 +O=CC1=C(Cl)C=C(Cl)C=C1,0.010300000 +BrCCCBr,0.010400000 +CCOC(=O)CCCCCCCCC(=O)OCC,0.010500000 +OC1=C(O)C=C(Cl)C=C1,0.010900000 +C1(C=O)=C(F)C=CC=C1,0.010900000 +C1=CC=C2C=CC=C3C2=C1CC3,0.011200000 +C1=CC(C=O)=CC(OC)=C1OCCCCCC,0.011300000 +C1=CC=CC=C1CCCCC,0.011500000 +C1=CC=CC=C1OC2=CC=C([N+](=O)[O-])C=C2,0.012300000 +CSC(C)=NOC(=O)NC,0.013000000 +CCCCOC(=O)CCCCC(=O)OCCCC,0.014100000 +[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,0.014500000 +CCCSCCCCSCCC,0.014500000 +C1(C=O)=C(O)C=C(OC)C=C1OC,0.014700000 +CCCCCCCCCN,0.015000000 +O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,0.015200000 +CCCCCCCCCCO,0.015200000 +NC1=CC=C(OCCCCCC)C=C1,0.015600000 +ClC1=CC=C(C=O)C=C1,0.015600000 +C#CC(O)CCCC,0.015700000 +C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,0.015700000 +C(C1C=CC(=CC=1)O)(CC)(C)C,0.015800000 +C1(C=O)=C(O)C(OC)=CC=C1,0.015800000 +C1=CC(Cl)=CC2N=C(S)SC1=2,0.015900000 +C=CC(=O)OCC(C)C,0.016400000 +ClC1=C(Cl)C=C(Cl)C=C1,0.016500000 +CCCSSCCC,0.017000000 +BrC1=C(Br)C=CC=C1,0.017200000 +ClCC#N,0.017800000 +CC1=CC(Cl)=C(Cl)C=C1,0.018100000 +OC1=C([N+](=O)[O-])C=CC([N+]([O-])=O)=C1,0.018200000 +C1=C(I)C(O)=C(I)C=C1C#N,0.018300000 +NC1=C(Cl)C(Cl)=C(Cl)C=C1,0.018500000 +C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl,0.018500000 +C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,0.018500000 +O=CC1=CC=CC=C1O,0.018800000 +CCCCOC(=O)CCC(=O)OCCCC,0.019400000 +OC1=C(Br)C=C(Br)C=C1Br,0.019800000 +CCCCCOCCCCC,0.019800000 +N1=C(Br)NC(Br)=C1Br,0.020100000 +C1=CC=CC=C1OC(=O)C2=C(O)C=C(N)C=C2,0.020800000 +BrCCCCCC,0.020900000 +ClC1=CC=C([N+](=O)[O-])C=C1C=O,0.020900000 +CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,0.021700000 +C1=CC=CC=C1NC2=CC=CC=C2,0.022400000 +OC1=C(OC)C=C(Cl)C(Cl)=C1,0.023200000 +C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,0.023200000 +C1=CC=CC=C1OC2=CC=CC=C2,0.023500000 +CCCCSCCCC,0.024500000 +OC1=C(C=C(C=C1Cl)Cl)Cl,0.024800000 +C=CC(=O)OCC(O)C,0.026000000 +C(O)C#C,0.026400000 +C1(C)(C)CCCC(C)=C1C=CC(C)=O,0.026500000 +C=C(C)C(=O)OCC1=CC=CC=C1,0.026500000 +C1=CC=CC=C1OC2=CC=C(O)C=C2,0.026600000 +COC(=O)C1=CC=C(C(=O)OC)C=C1[N+]([O-])=O,0.027300000 +O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12,0.027500000 +C1=C(C(=O)C)C=C([N+]([O-])=O)C(Cl)=C1,0.027600000 +O=CC1=CC=C(N(CC)CC)C=C1O,0.027700000 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.028100000 +C1=CC(O)=CC=C1OC2=CC=C(O)C=C2,0.028600000 +CCCCCC,0.029000000 +CC(=O)OCCCCCC,0.030500000 +S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,0.030700000 +O=C(C(=NOC(=O)NC)SC)N(C)C,0.030900000 +CC(=O)CCCCCCCC,0.030900000 +CCC1=CC(CC)=CC=C1,0.030900000 +OC1=CC=CC2=CC=CC=C12,0.032100000 +CCSCCCCSCC,0.034000000 +CC(C)=CC=C(C)C,0.034300000 +C(C1=CC=C(O)C=C1)(C)(C)C,0.034300000 +CCCCOP(=O)(OCCCC)OCCCC,0.035600000 +OC1=C(C=CC=C1)C2=CC=CC=C2,0.036100000 +C1=C(/C=C/C=O)C=CC(N(C)C)=C1,0.036700000 +ClC(C(Cl)Cl)(Cl)Cl,0.037200000 +CC(C)CC=O,0.037700000 +CCCCCCCCC#N,0.037700000 +C1(Br)=CSC=C1,0.038000000 +CCCCOC1=CC=CC=C1,0.038000000 +OC1=CC(C)=C(Cl)C=C1,0.038400000 +C1=C(Cl)C(Cl)=CC=C1NC(=O)CC,0.039400000 +CCCCCCCCCO,0.039500000 +CCCCCCCCN,0.040200000 +CCCCCCC(C)N,0.040200000 +C=CC(=O)OCCO,0.041400000 +CC(C)OC1=CC=CC=C1OC(=O)NC,0.042100000 +CCCSCCSCCC,0.042200000 +O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,0.042700000 +COC(=O)C1=CC=C(C(=O)OC)C=C1N,0.042700000 +O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,0.043500000 +OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1,0.044100000 +C1(C=O)=CC=C(C(C)C)C=C1,0.044700000 +NC1=C(Cl)C=CC=C1,0.045000000 +C1=C(Br)C(O)=C(Br)C=C1C#N,0.045500000 +C1=C(N)C=CC=C1OCC2=CC=CC=C2,0.045900000 +NC1=CC(Cl)=C(Cl)C=C1,0.046700000 +ClC1=C(C=CC(=C1)Cl)O,0.047500000 +OC1=CC=C(Cl)C=C1,0.047500000 +C1=C2C(=CC=C1)C=CC=C2,0.047900000 +CC(C)(C)C1=CC=C(OC(=O)NC)C=C1,0.048200000 +C1=CC=CC=C1C(C)C,0.052600000 +C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,0.053000000 +C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,0.053300000 +C1CCCCC1,0.053800000 +ClC1=CC(Cl)=CC=C1,0.054600000 +CC(C)SSC(C)C,0.055300000 +CSCCCCCCSC,0.056600000 +CCOC(=O)N(C(=O)OCC)C(=O)OCC,0.057000000 +OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.059200000 +C1(C=O)=C(Cl)C=CC=C1F,0.059300000 +OC1=C(C)C(C)=CC=C1C,0.060200000 +ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,0.060900000 +CCCCCC(=O)OCC,0.061700000 +O=P(OCC)(SCCSCC)OCC,0.061900000 +ClC1=C(C=CC=C1)Cl,0.064000000 +C1=CC(Cl)=CC=C1C(=O)OC,0.064000000 +CC1=C(C=CC(=C1)C)C,0.064200000 +C=CC(Cl)C(Cl),0.065400000 +CC(=O)C(C)CN(C)C,0.065800000 +O=CC1=CC=C([N+](=O)[O-])C=C1,0.066800000 +CC1=CNC2=C1C=CC=C2,0.067391147 +NC1=CC=C(CCCC)C=C1,0.068000000 +C1(Cl)=CC=C(Cl)C=C1C(=O)OC,0.068300000 +C1=C(C(=O)C)C(Cl)=CC(Cl)=C1,0.068900000 +C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2,0.077800000 +O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,0.078200000 +C1=CC=CC=C1C(=O)C2=CC=CC=C2,0.080700000 +OC1=CC=C(CCC)C=C1,0.080800000 +NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1,0.080800000 +CC1=CC=C(C)C=C1,0.083500000 +OC1=C(C=CC=C1)O,0.083700000 +[Na+].[N-]=[N+]=[N-],0.084000000 +C=C(C)C(C)=C,0.084100000 +OC1=CC=C(CC)C=C1,0.085100000 +NC1=C(C(C)C)C=CC=C1C(C)C,0.086300000 +OC1=CC=CC=C1Cl,0.088700000 +CCOC(=O)CCCCC(=O)OCC,0.089900000 +[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],0.090700000 +CCOC(=O)CC(=O)OCC,0.091800000 +O=CC1=CC=CC=C1,0.093000000 +C1(C=O)=C(O)C=C(O)C=C1,0.095000000 +C1(C=O)=C([N+]([O-])=O)C=CC=C1,0.095300000 +OC1=C(C)C=C(C)C=C1C,0.095400000 +CCC1=CC=CC=C1,0.098900000 +[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+],0.099100000 +ClC(=C(Cl)Cl)Cl,0.099500000 +N#CC1=C(Cl)C=CC=C1C,0.099600000 +N1=CC=C(C2=CC=CC=C2)C=C1,0.104000000 +CCCCCCCCO,0.104000000 +CCCCCCC1OC(=O)CC1,0.106000000 +C1C2C=CC1CC2,0.106000000 +CCCCCCCC(=O)C,0.107000000 +CCN(CC)C1=CC=CC=C1,0.110000000 +O=C(CC1C2)C(C2)(C1(C)C)C,0.112000000 +C=CCC1=CC=CC=C1O,0.112000000 +NC1=C(Cl)C=C([N+]([O-])=O)C=C1,0.116000000 +CC(C=O)CC,0.116000000 +ClC1=CC([N+](=O)[O-])=CC=C1,0.119000000 +C1=COC2=C1C=CC=C2,0.119000000 +Cl[C@@H]1CCCC[C@H]1Cl,0.120000000 +C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C,0.121000000 +C1(C=O)=C(OC)C=C(OC)C=C1,0.121000000 +ClC(C(Cl)Cl)Cl,0.121000000 +C1=CC=CC(O)=C1C(=O)OCC,0.122000000 +C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC,0.128000000 +OC1=C(C)C=CC=C1,0.129000000 +C1=C(Cl)C(O)=C(Cl)C=C1C#N,0.129000000 +CN(C)N,0.131000000 +C1=CC([N+](=O)[O-])=CC=C1C(=O)OC,0.131000000 +CC1=C(OC)C=CC=C1OC,0.133000000 +CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.133000000 +C1=CC(=CC=C1C=O)N(CC)CC,0.135000000 +OC1=C(C)C=C(C)C=C1,0.136000000 +CCN(CC)C1CCCCC1,0.138000000 +S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1,0.140000000 +CCC(C)C(C)C=O,0.140000000 +NC1=C([N+]([O-])=O)C=C(OCC)C=C1,0.143000000 +CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.143000000 +C(O)C#CC,0.144000000 +CCCCC=O,0.150000000 +ClC1=CC=CC=C1,0.150000000 +NC1=CC=C(F)C=C1,0.152000000 +N1=CC(C=O)=CC=C1,0.153000000 +OC1=CC=C(C)C=C1,0.153000000 +CC1=C(C)C=CC=C1,0.154000000 +C1=CC=CC=C1N(C2=CC=CC=C2)C=O,0.154000000 +CC(=O)OCCCC,0.155000000 +NC1=C(C(F)(F)F)C=C(F)C=C1,0.165000000 +NC13CC(CC(C3)C2)CC2C1,0.165000000 +CC(O)C#C,0.167000000 +NC1=CC(C(F)(F)F)=C(F)C=C1,0.168000000 +ClCCOC(=O)NC1CCCCC1,0.170000000 +C=C(C)C(=O)OCCOCC,0.175000000 +CCCCCC=O,0.175000000 +CC1=C(F)C=CC=C1,0.176000000 +ClCCCCCCl,0.179000000 +OC1=C(NC(=O)C)C=CC=C1,0.179000000 +C1=CC(C(C)(C)C)=CC=C1C(=O)N,0.180000000 +CCCSCCC,0.184000000 +C1(C=O)=CC=C(OCC)C=C1,0.187000000 +CC1=CC([N+](=O)[O-])=CC=C1,0.187000000 +C1(N)=CC=C(Cl)C=C1C#N,0.187000000 +CC(C=O)CCC,0.188000000 +C1=CN=CN1S(=O)(=O)C2=CC=C(C)C=C2,0.188000000 +CCCCCCCN,0.189000000 +CC(C)(C)CC(C)(C)N,0.190000000 +C1=CC=CC=C1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,0.193000000 +CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+],0.199000000 +CC(C)(C)SC(C)(C)C,0.199000000 +FC1=CC=C([N+](=O)[O-])C=C1,0.201000000 +NC1=C(F)C(F)=C(F)C(F)=C1F,0.203000000 +C=C(C)C(=O)OCC1OCCC1,0.204000000 +CCCC=O,0.204000000 +OC1=C([N+]([O-])=O)C=CC=C1[N+]([O-])=O,0.216000000 +C1=CC(N)=CC=C1C(=O)OCC,0.216000000 +CCC(CCCC)CO,0.217000000 +CCCCC(=O)CCCC,0.218000000 +C1=CC=CC=C1,0.225000000 +OC1=C(C=C(C=C1)N)[N+](=O)[O-],0.235000000 +CC=CC=CC,0.243000000 +NC1=CC=C(C=C1)Cl,0.246000000 +C1=CC=CC(=C1C(F)(F)F)C#N,0.247000000 +CCCCOCCCC,0.248000000 +C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1,0.251000000 +[C@H]1(CCCC[C@H]1O)C2=CC=CC=C2,0.252000000 +C1(C=O)=C(OC)C=C(OC)C(OC)=C1,0.252000000 +NC1=C(Cl)C=C(C)C=C1,0.254000000 +C1(OC)=CC(C=O)=CC(Br)=C1O,0.258000000 +C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.266000000 +BrCCCC,0.268000000 +C1=CC=CC=C1CN2CCNCC2,0.269000000 +C=CCNC1=CC=CC=C1,0.270000000 +C1(O)=CC(O)=CC=C1C(=O)OC,0.272000000 +CC1=C(NC=O)C=CC=C1Cl,0.275000000 +NC1=CC=C(Br)C=C1,0.276000000 +C(F)(F)(F)C1=CC(C#N)=CC=C1,0.279000000 +CN(C)CC1=CC=CC=C1,0.280000000 +CC(=O)CCCCCC,0.281000000 +C1=CC(C#N)=CC=C1C(=O)OC,0.290000000 +OCCN(CC)C1=CC(C)=CC=C1,0.295000000 +C=C(C)C(=O)OC(C)C,0.296000000 +O=C(C(C(C1C2)(C)C)(C2)C)C1Br,0.296000000 +CCCCCCCO,0.297000000 +O=C(OCC)C1=CC(N)=CC=C1.OS(C)(=O)=O,0.302000000 +C=CC(O)CCC,0.304000000 +CN(C)C1=CC=C(C=O)C=C1,0.306000000 +CNC1=CC=C(F)C=C1,0.307000000 +CC(=O)OCCOCC,0.319000000 +OC1=CC=C([N+](=O)[O-])C=C1,0.322000000 +BrCC(Br)CO,0.326000000 +ClC(=CCl)Cl,0.336000000 +OC1=CC=CC=C1,0.347000000 +C1=CC=C(CS(=O)CC2=CC=CC=C2)C=C1,0.348000000 +C#CC(CCC(C)C)(C)O,0.349000000 +CC(Cl)(Cl)Cl,0.355000000 +CCCN(CCC)CCC,0.355000000 +ClC(Cl)(C(C)(O)C)Cl.ClC(Cl)(C(C)(O)C)Cl.[H]O[H],0.362000000 +CN(C)C1=CC=C(C)C=C1,0.362000000 +CCNC1=CC(C)=CC=C1,0.366000000 +CC1=CC=CC=C1,0.368000000 +N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O,0.377000000 +C1(C#N)=CC=CC=C1C,0.382000000 +C1CC(CCC1(N)C)C(C)(N)C,0.383000000 +C=CC(O)CC=C,0.388000000 +ClCC(Cl)CCl,0.391000000 +CCSCCSCC,0.401000000 +C1=CC=CC=C1CCC(C)(C)O,0.404000000 +O=C1C3CC2CC1CC(C3)C2,0.405000000 +ClCCCCCl,0.406000000 +O[C@H]1[C@@]([C@@](C)2C)(C)CC[C@H]2C1,0.410000000 +OC(C)CC#C,0.417000000 +C1(O)=CC(OC)=CC=C1C(=O)C,0.418000000 +CCNCC1=CC=CC=C1,0.422000000 +C1=CC=CC=C1S(=O)C2=CC=CC=C2,0.432000000 +C1(C=O)=C(C)C=CC=C1,0.440000000 +C1=CC=C(Br)C=C1C(=O)N,0.463000000 +C1(Cl)=CC(Cl)=CC=C1C(=O)N,0.503000000 +COCCCNCC1=CC(OC)=C(OC)C(OC)=C1,0.505000000 +C(O)CC#C,0.515000000 +O=CC1=CC(OCC)=C(O)C=C1,0.527000000 +CN(C1=CC=CC=C1)C,0.529000000 +BrCCC,0.547000000 +C1(C=O)=CC(OC)=C(O)C=C1,0.551000000 +CCCCCCN,0.559000000 +C1=CC=CC=C1C(=O)C2=CC=NC=C2,0.562000000 +C(=O)N(CCCC)CCCC,0.568000000 +CCN(CC)C(=O)C1=CC=CC(C)=C1,0.575000000 +CC(=O)OCCC,0.587000000 +ClC(Cl)Cl,0.592000000 +OC1=CC(OC)=CC=C1,0.596000000 +N1=CC=CC2=C1C=CC=C2,0.602000000 +NC1=CC=C(CC)C=C1,0.602000000 +ClC(CCl)Cl,0.612000000 +C(O)C#CC(O),0.623000000 +CCCCCCCCC(=O)O,0.657000000 +CC2(C)OC1(C)CCC2CC1,0.661000000 +ClCCO,0.667000000 +N1=C(C)C=CC(CC)=C1,0.669000000 +O=C(CC/C=C(C)/C)C,0.679000000 +C1COC2=CC=CC=C12,0.680000000 +CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.707000000 +BrC1=C(C)NC(=O)N(C(C)CC)C1=O,0.712000000 +C1(O)=CC=CC=C1C(=O)N,0.736000000 +O1C(C)=CC=C1C,0.740000000 +CC=O,0.767000000 +CC(C1=CC=CC=C1)(O)C#C,0.773000000 +O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.778000000 +ClC1=CC=CC=[N+]1C.[I-],0.779000000 +C1(OC)=CC=CC=C1C(=O)N,0.794000000 +C1=CC([N+]([O-])=O)=CC=C1C(=O)N,0.801000000 +C1=CN=CC=C1CCC2=CC=NC=C2,0.820000000 +CN(CCCCl)C.[H]Cl,0.841000000 +COC1=CC=C(OC)C=C1,0.847000000 +CC(=O)C(C)(C)C,0.869000000 +COC1=CC=C(C=C1)O,0.886000000 +C1=COC=C1,0.896000000 +ClCCN1CCCC1.[H]Cl,0.900000000 +O=[N+](C1=CC=C(C=C1)N)[O-],0.905000000 +C[N+](C1=CC=CC=C1)(C)C.[I-],0.924000000 +C(C(=O)O)[N+]1(=CC=CC=C1).[Cl-],0.933000000 +C1=CC=C(NC)C=C1,0.933000000 +C1(OC)=C(OC)C(OC)=CC=C1C(=O)C,0.947000000 +NCC1=CC=CC=C1,0.952000000 +CCCCCCO,0.956000000 +O=[N+](C1=CC=CC=C1)[O-],0.967000000 +C1=CC(=CC=C1N)C(=O)CC,0.979000000 +ClCCCCl,0.982000000 +CC1=CC(Cl)=NC(N)=N1,0.982000000 +C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC,1.003000000 +N1=C(N)C=CC(Br)=C1,1.023000000 +N1=C(N(C)C)C=CC=C1,1.040000000 +N1=C(O)C(C#N)=C(C)C=C1C,1.060000000 +N1=CC=CC(=C1)CCCO,1.093000000 +CC(Cl)CCl,1.124000000 +NC1=CC=CC=C1,1.130000000 +BrCC1OCCCC1,1.145000000 +CCCCCC(=O)C,1.147000000 +OC1=C([N+]([O-])=O)C=CC=C1,1.150000000 +C(F)(F)(F)CO,1.190000000 +N1=C([N+]([O-])=O)C(O)=CC=C1,1.192000000 +N1=CC=CC=C1,1.262000000 +CN1C(C(=O)C)=CC=C1,1.275000000 +CC=NO,1.287000000 +CC1(C)CCC(C)(C)O1,1.310000000 +C1=CC=CC=C1C(=O)C,1.348000000 +CC(=O)CC(=O)C,1.348000000 +ClCCCl,1.374000000 +OCCN(C(C)C)C(C)C,1.384000000 +N1=CC=C(C(=O)C)C=C1,1.387000000 +CC(=O)CCC(C)C,1.392000000 +CC(C)C(O)C(C)C,1.403000000 +C(F)(F)(F)C(O)C(F)(F)(F),1.452000000 +CCOP(=O)(CC1=CC=CC=C1)OCC,1.472000000 +NC1=CC=C(C)C=C1,1.493000000 +N1=CC(C)=CC=C1,1.546000000 +N1=C(O)C=CC=C1Cl,1.652000000 +C=C(C)C(=O)OCCO,1.744000000 +[H]Cl.C1=CC=CC=C1CC2=NCCN2,1.800000000 +N1=C(C)C=CC=C1Cl,1.819000000 +C#CC(C)(O)C(C)C,1.828000000 +ON=C1CCCCC1,1.838000000 +C(Cl)(Cl)C(=O)N,1.883000000 +N1=C(C(=O)O)C=CC=C1C(=O)O,1.927000000 +C(Cl)(Cl)(Cl)CO,2.001000000 +CCCCCN,2.031000000 +O[C@H]1[C@H](CC2)C[C@H]2C1,2.033000000 +C1CCCC(C#C)(O)C1,2.061000000 +O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,2.080000000 +CC(=O)CCCN(CC)CC,2.137000000 +C#CCN(CC#C)CC#C,2.256000000 +CCOC(OCC)CN(C)CC(OCC)OCC,2.411000000 +C1(Cl)=CC=CC(Cl)=C1C(=O)N,2.468000000 +C1=CC=CC=C1OCCO,2.490000000 +OC(C)CCl,2.591000000 +CC(=O)OCC,2.610000000 +N1=C(Br)C(O)=CC=C1,2.695000000 +CC/C=C/CCO,2.706000000 +C=CCC#N,2.713000000 +CCCCCC(O)=O,2.755000000 +O=C(OC(C)(C)C)C,2.815000000 +C1=C(C(=O)C)C=C(N)C=C1,2.826000000 +C1(N)=CC=CC=C1C(=O)N,2.901000000 +N1C=CC=C1,3.130000000 +CC(C)C(C)N,3.258000000 +C1(=CC=CC=C1)C(=O)[O-].[Na+],3.359000000 +N1CC(C)OC(C)C1,3.360000000 +CC1=NC=CN1,3.483000000 +CC(C)(O)C(F)(C(F)F)F,3.635000000 +NCCN,3.661000000 +CCCCN,3.664000000 +CCC(N)C,3.760000000 +CC\C=C/CCO,3.804000000 +N1=C(CC)C=CC=C1,3.864000000 +N#CCCCCCCC#N,3.877000000 +ClCCl,3.885000000 +CC1=C(C)OC(C)=N1,4.040000000 +C1=CC=CC=C1N(CCO)CCO,4.056000000 +[N+](C)(C)(C)C.[Cl-],4.215000000 +CCCCC(=O)C,4.273000000 +N1=CC=C(C)C=C1,4.327000000 +N1=C(Cl)C(O)=CC=C1,4.801000000 +CC(=O)OC,4.819000000 +CCCN,5.211000000 +CC(=O)CC(C)C,5.212000000 +CCCCCO,5.355000000 +C1(=CC=C(C=C1)O)NC(C)=O,5.385000000 +CC(C)(C)CN,5.449000000 +C1=CC=CC=C1C(=O)N,5.460000000 +O=C1CCCCC1,6.327000000 +CCC(O)(C)CC,6.577000000 +N1=C(C#N)C=CC=C1,6.973000000 +COCCN,6.976000000 +C1CCCCC1O,7.029000000 +OC1=CC(NC(=O)C)=CC=C1,7.475000000 +CC(OC)(C)C,7.623000000 +NC1=NN=C(C)C(C)=N1,7.668000000 +CC(C)OC(C)C,7.693000000 +N1=C(O)C=CC(Cl)=C1,8.800000000 +N1=C(C)C=CC=C1,9.632000000 +C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-],9.670000000 +CCC(C)=NO,9.676000000 +CC(=O)C(C)C,10.030000000 +CCNCC,11.690000000 +C#CC(O)(C)CC,12.430000000 +[O-]C(C1=CC=CC=C1O)=O.[Na+],12.500000000 +NCC(N)C,13.630000000 +CCCC(=O)C,14.400000000 +CCN(CCO)CC,15.190000000 +C(CN(C1)C2)N(C1)C2,15.420000000 +NCCCN1CCN(CCCN)CC1,15.470000000 +NCCCN,16.050000000 +CCNCCO,16.600000000 +CC1=COC=N1,16.730000000 +NCCN1CCNCC1,16.950000000 +N#CCCCCC#N,17.850000000 +CCC(=O)CC,17.880000000 +OCC(C)C,19.290000000 +OCCN1CCOCC1,20.660000000 +N1CC(C)NCC1,22.360000000 +C1C(=O)N(CC)C(=S)N(CC)C1=O,22.520000000 +CN1CCNCC1,22.960000000 +CCCCO,23.340000000 +CCC#N,27.600000000 +C1CCCO1,29.960000000 +OC(C)CN,33.550000000 +OCCN,33.890000000 +O(CC)CC,34.500000000 +CC(O)(C)C#C,39.110000000 +CC#N,40.050000000 +CCC(=O)C,44.660000000 +OCCNCCO,44.800000000 +OCCN1CCNCC1,49.240000000 +CC(O)CC,49.510000000 +CCC([O-])=O.[Na+],49.860000000 +NC(=O)OCC,58.800000000 +C1OCOCO1,66.050000000 +OCCC,75.700000000 +OCCN(CCO)CCO,79.090000000 +O=S(C1=CC=CC=C1C([N-]2)=O)2=O.[Na+].[O],82.000000000 +O=C(CC(=O)C1)CC1(C)C,82.040000000 +CC(C)(C)O,86.480000000 +C[C@](CC(O)C)(C)O,90.540000000 +C1COCCO1,116.900000000 +CC(=O)C,123.000000000 +CC1(C)OCC(CO)O1,126.400000000 +CC1(C)NC(=O)NC1=O,128.500000000 +OC(C)C,144.000000000 +CCOCCOCCO,197.500000000 +CCO,319.000000000 +C1N2CN3CN(C2)CN1C3,355.200000000 +CS(=O)C,435.000000000 +OCCOCCOCCO,458.800000000 +OCCOCCO,708.600000000 +CO,917.000000000 diff --git a/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv b/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv new file mode 100644 index 0000000..7bfe9e8 --- /dev/null +++ b/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv @@ -0,0 +1,1217 @@ +STRUCTURE_SMILES,Dose_MRDD_mmol +C1=C(OC)C=C3C(=C1)N(C(=O)C2=CC=C(Cl)C=C2)C(C)=C3CC(=O)OCC(O)=O,0.0072145956464436 +C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=C(N(=O)=O)C=C2)=C3O,0.0005660502850771 +C1(=CC=C(C=C1)O)NC(C)=O,0.3307696480478640 +C1=CC=CC=C1NC(C)=O,0.0369923174355150 +N1N=C(S(N)(=O)=O)SC=1NC(C)=O,0.0751421491482570 +O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,0.0770664679790367 +CC(=O)NO,0.2224691140933520 +C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,0.0242977784103839 +[Na+].O=S(=O)([N-]C(C)=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2,0.1704148436387600 +C1(I)=CC(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.1795776244484160 +CC(=O)N[C@@H](CS)C(=O)O,0.0612764246921932 +CC(=O)O[C@H]1C[C@@H](O[C@H](C)[C@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@@H]8[C@@H](C)O[C@@H](O[C@@H]5C[C@H]6CC[C@H]4[C@@]7(O)CC[C@H](C=3COC(=O)C=3)[C@@]7(C)CC[C@@H]4[C@@]6(C)CC5)C[C@@H]8O,0.0000041265181033 +C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(C)=O)=C3,0.0004594803008236 +C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(O)=O)=C1C,0.0038293126469575 +COC(=O)[C@@H]4c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3[C@H](C[C@]4(O)CC)O[C@@H]7O[C@@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O6)[C@H](C7)N(C)C,0.0033256641055604 +C(=CCN1CCCC1)(C2=CC=C(C)C=C2)C3=CC=CC(C=CC(O)=O)=N3,0.0015296832011741 +N1C(N)=NC2=C(C1=O)N=CN2COCCO,0.0590573977516627 +NC1=NC=NC2=C1N=CN2,0.1110069290525110 +NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,0.0074838726286788 +OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O,0.0003943365207495 +OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@@H](O)[C@@H]3O,0.0009590427654190 +C2=CC=CC(C(C(=O)OCCN(CC)CC)C1=CC=CC=C1)=C2,0.0240833863167832 +C1(N)=CC=C3C(=C1)C(=O)N(C2=CC=CC=C2C)C(CF)=N3,0.0035298233005754 +COC(=O)NC=1Nc2ccc(cc2N=1)SCCC,0.0501259933803538 +OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,0.0022272012729730 +C=CCN1C(=O)C(CC(C)C)NC1=S,0.1884021519293790 +C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,0.0073679872864718 +[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O,0.0000231103860794 +OC(P(O)(O)=O)(CCCN)P(O)(O)=O,0.0026776820484366 +O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3,0.0000074880741188 +N3=NN(CC)C(=O)N3CCN2CCC(COC)(N(C1=CC=CC=C1)C(=O)CC)CC2,0.0005882110312953 +C2=CC=C(Cl)C(N(CC=C)C1=NCCN1)=C2Cl,0.0049230501353062 +O=C1NC(=O)NC(=O)C1(CC=C)CC=C,0.0159931700998992 +N1C=NC2=C(C=1O)C=NN2,0.0977140065314099 +C=CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,0.0008320071693725 +O=C(CC)O[C@@]1([C@@]2=CC=CC=C2)[C@@H](C)CN(C)CC1,0.0019130752186741 +CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0020302157460646 +C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C,0.0005408645515818 +O[C@@H]1CC(=O)[C@H](CCCCCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,0.0000002821025987 +N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C,0.0257276747032757 +NC13CC(CC(C3)C2)CC2C1,0.0440988819908629 +C1C(=NNC(N)=N)C=CC(=NNC(N)=S)C=1,0.0007037954889996 +[Cl-].[Cl-].Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC,0.0027445858196487 +O[C@@H]2CC[C@@H](NCc1cc(Br)cc(Br)c1N)CC2,0.0052895664729504 +O=C(O)[C@@H]2N3C(=O)[C@@H](/N=C/N1CCCCCC1)[C@H]3SC2(C)C,0.0460933688174427 +P(O)(=O)(O)SCCNCCCN,0.1148336288751050 +NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O,0.0256146438714096 +OC(=O)CCCCCN,1.5246900686263000 +C3=C(C(=O)NC(CCC(O)=O)C(O)=O)C=CC(NCC1=NC2C(N=C1)=NC(N)=NC=2N)=C3,0.0000189140776367 +N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O,0.0718965014129169 +C1=C(N)C=CC(C(=O)NCC(O)=O)=C1,0.0514966735723706 +C1=C(N)C=C(O)C(C(O)=O)=C1,1.3060339158723500 +C1=CC=C3C(=C1)OC(CCCC)=C3C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2,0.0413753603685413 +C1=C(NC(C)=O)C=CC(C=NNC(N)=S)=C1,0.0105800634025111 +C1=CC=C2C(=C1)CCC3=C(C2=CCCN(C)C)C=CC=C3,0.0180242976183558 +C1=C(C(C)C)C=C2C(=C1)OC3=C(C2=O)C=C(C(=O)O)C(N)=N3,0.0083810112300187 +C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2,0.0004084368875740 +C1(Cl)=CC=C3C(=C1)N=CC=C3NC2=CC(CN(CC)CC)=C(O)C=C2,0.0093575815153538 +C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4,0.0318693164261086 +[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=C(O)C=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O,0.0596018595780188 +C1=CC=CC(CC(N)C)=C1,0.0073961094393438 +O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2,0.0016232378400548 +O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C,0.1668551968210160 +C2(N)C(=O)NC=C(C1=CC=NC=C1)C=2,0.0040064539164850 +C4=C(OC)C(NC1C3C(N=C2C=1C=CC=C2)=CC=CC=3)=CC=C4NS(=O)(=O)C,0.0082346593252815 +CC(C)CCON=O,0.0426816724045062 +CCC(C)CON=O,0.0426816578307099 +C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1,0.0000569254283025 +N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2,0.0888094340485601 +O[C@@H]3C\C4=C\C[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)[C@@]4(C)CC3,0.0086076209121117 +C3=CC=C(C2(C(=O)OCC)CCN(CCC1=CC=C(N)C=C1)CC2)C=C3,0.0094476147070933 +C1=CC=C3C(=C1)C(=O)C(C2=CC=C(OC)C=C2)C3=O,0.0198204520743847 +O=C(C(CCC)CCC)O[C@@H]1C[C@@H](CC2)[N@+](C)(C)[C@H]2C1.[Br-],0.0068994927161779 +C3=CC=CC(CN(CC1NCCN=1)C2=CC=CC=C2)=C3,0.0188428344054780 +OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2,0.0062471387543385 +C1=CC=C3C(=C1)CC(N(CCCN(CC)CC)C2=CC=CC=C2)C3,0.0155045009566277 +N1C(=O)NC(=O)C(CC=C)(C(C)C)C1=O,0.0127003902777609 +C1CC=C(C(=O)OC)CN1C,0.0002145697084790 +NC(=N)NCCCC(N)C(O)=O,2.8702482466227500 +C2C=C(C1=CSC(SCC(O)CNC(C)(C)C)=N1)SC=2C(=O)N,0.0008962668306395 +OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,0.5677814677264500 +OC(C[C@@H](C(O)=O)N)=O,0.7512995604146270 +OC(=O)C1=C(C=CC=C1)OC(=O)C,0.3702318084075370 +C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,0.0003641753510858 +N[C@@H]2CC[C@H](O[C@@H]2O[C@@H]1[C@@H](N)[C@H](O)[C@H](OC)[C@@H](N(C)C(=O)CN)[C@H]1O)[C@@H](N)C,0.0164492464296874 +N[C@@H]2CC[C@H](O[C@@H]2O[C@@H]1[C@@H](N)[C@H](O)[C@H](OC)[C@@H](NC)[C@H]1O)[C@@H](N)C,0.0191425525511857 +C3C=CSC=3C(=C1CN(C)CCC1)C2SC=CC=2,0.0181532891327368 +C1=C(Cl)C=C2C(=C1)C(NC(C)CCCN(CC)CC)=C3C(=N2)C=CC(OC)=C3,0.0125013501458157 +C1=C(CC(N)=O)C=CC(OCC(O)CNC(C)C)=C1,0.0125029999690616 +OC=2C(=O)c1ccccc1C(=O)C=2[C@@H]3CC[C@H](CC3)c4ccc(Cl)cc4,0.1022251108161090 +[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(cc1OC)CC5c6cc(OC)c(OC)cc6CC[N+]5(C)CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc(OC)c(OC)c2,0.0004020976048831 +O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1,0.0000045961345472 +O=C(O[C@@H]2C[C@@H](CC3)[N@+]([O-])(C)[C@H]3C2)C(CO)C1=CC=CC=C1,0.0001637364286242 +N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.0831269832235006 +C1(C)=CC=C2C(=C1)N3N(C(N(C)C)=N2)C(=O)C(CCC)C3=O.O.O,0.0891843997458839 +CC(=O)OC[C@H]2O[C@@H](N1\N=C/C(=O)NC1=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O,0.4578514357197590 +C1=CC=C3C(=C1)C(=C2CCN(C)CC2)C4=C(CC3)C=CC=N4,0.0001146686001698 +[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,0.0180334455494538 +C1=CC=C4C(=C1)C(=O)N(C2CCCN(C)CC2)N=C4CC3=CC=C(Cl)C=C3,0.0003482601108158 +O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCNC1=O)c2ccccc2)[C@H]4SC3(C)C,0.2166887053525920 +Nc1nc(cs1)\C(=N\OC(C)(C)C(O)=O)C(=O)N[C@@H]2C(=O)N([C@H]2C)S(O)(=O)=O,0.3054432420085600 +C(=O)(O)CC(C1=CC=C(Cl)C=C1)CN,0.0062248204841338 +N1(C)C(=O)N(C)C2=C(C1=O)N(CCN(CCO)CC)C(CC3=CC=CC=C3)=N2,0.0778290711712611 +C1(=O)C(CC)(CC)C(=O)NC(=O)N1,0.0542910329455361 +OC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2,0.0004581308140618 +CCOC(=O)[C@H](CCc1ccccc1)N[C@H]3CCc2ccccc2N(CC(O)=O)C3=O,0.0031331751134869 +C2CCCCCC2(CC1=CC=CC=C1)OCCCN(C)C,0.0345476199902755 +C1(S(N)(=O)=O)=C(C(F)(F)F)C=C3C(=C1)S(=O)(=O)NC(CC2=CC=CC=C2)N3,0.0007901957455246 +[O-][N+](=O)c1cccc(c1)[C@@H]/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)O[C@@H]4CCCN(Cc3ccccc3)C4,0.0002630734447256 +C2(OC(C)=O)=CC=CC=C2C(=O)OC1=CC=C(NC(C)=O)C=C1,0.4245068778093660 +C1=C(C(C)C(O)=O)C=C3C(=C1)OC(C2=CC=C(Cl)C=C2)=N3,0.0331428305528377 +C1(O)=C(O)C=CC(CNNC(=O)C(N)CO)=C1O,0.0129449485933933 +C1=CC=C3C(=C1)OC(CC)=C3C(=O)C2=CC(Br)=C(O)C(Br)=C2,0.0117901342891579 +C1=CC(N)=CC=C1C(=O)OCC,0.0072643006839339 +C1=CC=C2C(=C1)C3(CNC)C4=C(C2CC3)C=CC=C4,0.0040104245371248 +C1(NCCCC)=CC=C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C=C1,0.0165633686658697 +C[C@H](N(C)CC2=CC=CC=C2)CC1=CC=CC=C1,0.0104447220605147 +C1(OC)=C(OC)C=C2C(=C1)C3N(CC2)CC(C(=O)N(CC)CC)C(OC(C)=O)C3,0.0010309026544087 +C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CSCC2=CC=CC=C2)=N3,0.0077094512037579 +CN1[C@H]2C[C@@H](OC(C4=CC=CC=C4)C3=CC=CC=C3)C[C@H]1CC2,0.0003252780395362 +OCC1=CC=CC=C1,0.0462373009253009 +C[N+](C)(Cc1ccccc1)CCOc2ccccc2,0.1626601812713150 +C[N+](C)(Cc1ccccc1)CCOc2ccccc2.[O-]C(=O)c1cc2ccccc2cc1O,0.0940175611276480 +N(CC(N1CCCC1)COCC(C)C)(CC2=CC=CC=C2)C3C=CC=CC=3,0.0181972172389796 +CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,0.0000931319646411 +C1=CC=CC(CCNC)=N1,0.0058739618139616 +[O-]C(=O)C[N+](C)(C)C,0.0711076419459626 +F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003822035204638 +F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003452261889677 +CC(C)C(=O)O[C@]4(C(=O)COC(C)=O)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0002972724755705 +F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@](CO)=O)(OC(C5=CC=CC=C5)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003020739654155 +CCC(=O)OCC(=O)[C@@]4(OC(=O)CCC)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0002892323631782 +F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](COC(CC)=O)=O)(OC(CC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0002972724755705 +F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(OC(CCCC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003147442027534 +C2CC2COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,0.0021696153919217 +C1(CCN)C=CNN=1,0.0044986254899678 +NC(=O)OC(C)C[N+](C)(C)C.[Cl-],0.0169314790668955 +C1=CC=CC(CNC(NC)=NC)=C1,0.0187874267544241 +O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2,0.0019355286656805 +O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1,0.0000136301881899 +C4=CC(C(O)(CCN1CCCCC1)C23CCC(C=C2)C3)=CC=C4,0.0006421348466482 +C3=CC(C(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2)=NC=C3,0.0006917722818468 +C1=CC(COCCOC(C)C)=CC=C1OCC(O)CNC(C)C,0.0010232205303884 +C(=O)(OC2=C(OC(=O)C1=CC=C(C)C=C1)C=CC(C(O)CNC(C)(C)C)=C2)C3C=CC(C)=CC=3,0.0000801647598142 +C2=CC(OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1)=C3C(=C2)NC(C)=C3,0.0000438919236810 +Brc1ccccc1C[N+](C)(C)CC.[O-]S(=O)(=O)c1ccc(C)cc1,0.0120668874327856 +C2(Br)=CC(Br)=C(N)C(CN(C)C1CCCCC1)=C2,0.0021269242017388 +BrC=7Nc1cccc\6c1C=7C[C@@H]2C/6=C/[C@H](CN2C)C(=O)N[C@@]3(O[C@]5(O)N(C3=O)[C@@H](CC(C)C)C(=O)N4CCC[C@H]45)C(C)C,0.0025511977262259 +C2=CC(C(OCCN(C)C)C1=CC=C(Br)C=C1)=CC=C2,0.0074794136618372 +BrC(Br)Br,0.0989195609870748 +C3=C(Br)C=CC(C2(O)CCN(CCCC(=O)C1=CC=C(F)C=C1)CC2)=C3,0.0019818458957020 +C2=CC(C(C1=CC=C(Br)C=C1)CCN(C)C)=NC=C2,0.0012529779370007 +C1=C(Br)SC3=C1C(C2=CC=CC=C2Cl)=NCC4N3C(C)=NN=4,0.0000105921251994 +OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],0.0022986387124411 +C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=C(C(C)(C)C)C=C2)CC3)=C4,0.0057732984576841 +C2CCCC(C1=C(Cl)C=C(C(=O)CCC(O)=O)C=C1)C2,0.0678487594159660 +O=[C@](CO)[C@]([C@H]2C1)(O[C@@](CCC)([H])O2)[C@](C[C@@H]3O)(C)[C@@]1([C@@]([C@@]([C@](C)4C=C5)3[H])(CCC4=CC5=O)[H])[H],0.0000100571375482 +C2(OC)=CC(OC)=CC(OC)=C2C(=O)CCCN1CCCC1,0.0325325235771331 +C2=CC(N(C(=O)C(CCCC)C(=O)O)NC1=CC=CC=C1)=CC=C2,0.0337020562972629 +S(=O)(=O)(N)C2=C(OC1=CC=CC=C1)C(NCCCC)=CC(C(=O)O)=C2,0.0004582673487807 +C1(OC)=C(OC)C=C3C(=C1)N=C(N2CCCN(C(=O)CCC)CC2)N=C3N,0.0001338869541034 +C1=CC=CC(OCC(O)CNC(C)(C)C)=C1C#N,0.0026860416042474 +O=C2C1=C(CCC2)C(OCC(O)CNC(C)(C)C)=CC=C1,0.0008579705290555 +C2CN(CCCC)C(C(=O)NC1=C(C)C=CC=C1C)CC2,0.0130015251655788 +C1(C)=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1,0.0245416398039347 +CC(C)(C)[C@@](C)(O)[C@H]7C[C@]53CC[C@]7(OC)[C@@H]1Oc6c2c(C[C@H]5N(CC[C@@]123)CC4CC4)ccc6O,0.0011397652904646 +C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1,0.0312837447326516 +C3C4(CC(=O)N(CCCCN2CCN(C1=NC=CC=N1)CC2)C3=O)CCCC4,0.0025940125935161 +O(S(=O)(=O)C)CCCCOS(=O)(C)=O,0.0005399879335027 +C1(=O)C(C(C)CC)(CC)C(=O)NC(=O)N1,0.0094230439786655 +C2(C1=CC=CC=C1)N=C(NCCN(CCCC)CCCC)ON=2,0.0126405822353302 +C1(=O)C(CC=C)(CC(C)C)C(=O)NC(=O)N1,0.0222959136852051 +C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(C(=O)CCC)=C4,0.0040772734632683 +C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(CC(C)C)N2,0.0007065231644641 +Oc3ccc4C[C@H]1N(CC[C@@]2(CCCC[C@@]12O)c4c3)CC5CCC5,0.0008153656169664 +C1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,0.0085194614146436 +O=C(O[C@@H]2C[C@@H](CC3)[N@@+](CCC4=CC=C(OCCCC)C=C4)(C)[C@H]3C2)[C@H](CO)C1=CC=CC=C1.[Br-],0.0009148541576096 +CC(C)(C)c1cc(O)ccc1O,0.0012032463586757 +OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC.[Br-],0.0030201793396117 +CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CC=C)c34,0.0000442865599059 +O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.0514957984578038 +O[C@@H]1C/C(C(=C)CC1)=C/C=C3\CCC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)(C)O,0.0000083117622718 +O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)[C@@H](O)C3,0.0000001200087002 +C[C@]43CCC(=O)\C=C4\C[C@H](C)[C@@H]1[C@@H]3CC[C@]2(C)[C@@](C)(O)CC[C@@H]12,0.0157989074613121 +C1=C(OC)C(OC)=C2C(=C1)CC3N(C2)CCC4=C3C=C5C(=C4)OCO5,0.0981186442395929 +OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45,0.0006061927011674 +OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,0.0371020042893265 +O=C1C(C)=C(C(C)(C)CC1)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C(C)(C)CC2)=C(C)C2=O,0.0442603450147006 +CCC(C)C(C(=O)NC(N)=O)CC,0.0358118075019240 +C2=CC=CC=C2C1(C(=O)OCCN(CC)CC)CCCC1,0.0172763800648818 +NC(=O)OCC[N+](C)(C)C.[Cl-],0.0003651823037145 +C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3,0.1130069759587180 +[Na+].NC(=O)N\N=C1/C=C\2/CC(N(C)C/2=C\C1=O)S([O-])(=O)=O,0.0093088804764881 +OC(=O)CCC(=O)O[C@H]3CC[C@]2(C)[C@H]4C(=O)/C=C1/[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]1(C)[C@]4(C)CC[C@H]2C3(C)C)C(O)=O,0.0087603016767568 +C2=CC=CC=C2C1(C(=O)OCCOCCN(CC)CC)CCCC1,0.0059976302163489 +Oc1ccc(C[C@](C)(NN)C(O)=O)cc1O,0.0036821064654784 +C1(=S)N(C)C=CN1C(=O)OCC,0.0053696608790672 +C2=CC=C(C(OCCN(C)C)C1=CC=C(Cl)C=C1)N=C2,0.0013755732443576 +OC(=O)CSCC(N)C(O)=O,0.2092700960399070 +O=C(O)CCC/C=C\C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@](CCCCC)(C)O,0.0005427297362762 +BrC(C(=O)NC(=O)N)(CC)CC,0.0704361091768128 +C1=C(N)C=CC(S(=O)(=O)NC(=O)NCCCC)=C1,0.0615473111969891 +CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(O)cccc2C(=O)c3c(O)c5C4,0.0013164729244363 +N(C(=O)NCCCl)(N=O)CCCl,0.0003891615926940 +C[N+](C)(C)CC(O)CC([O-])=O,0.1035987218275060 +C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(=O)CC)=C4,0.0156724770906920 +C1=CC(OCC(O)CNC(C)(C)C)=C2C(=C1)NC(=O)CC2,0.0005711874707053 +C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3,0.0010258952695256 +O=C3N1/C(=C(/Cl)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.0679703636164322 +O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O,0.0459563528025725 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4C)C(O)=O,0.2162149446385960 +[Na+].O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](OC=O)c2ccccc2)CSc4nnnn4C)C([O-])=O,0.1951240071602710 +[H][C@]1(NC([C@H](N)C4=CC=C(O)C=C4)=O)[C@]2([H])N(C(C(O)=O)=C(CSC3=CNN=N3)CS2)C1=O,0.0361078957546455 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nnc(C)s4)C(O)=O,0.1467523635931280 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OCC(O)=O)\c2csc(N)n2)C=C)C(O)=O,0.0293307128289451 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nnnn4C)C(O)=O,0.1303858749443470 +O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)CSCC#N)CSc3nnnn3C)C(O)=O,0.2120736138052120 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nc(C)c(CC(O)=O)s4)C(O)=O,0.0569553223979114 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4CS(O)(=O)=O)C(O)=O,0.0307796700537328 +O=C4N1/C(=C(\CS[C@@H]1[C@@H]4NC(=O)[C@H](NC(=O)N2CCN(CC)C(=O)C2=O)c3ccc(O)cc3)CSc5nnnn5C)C(O)=O,0.3097570145172890 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2ccccc2CN)CSc4nnnn4CC(O)=O)C(O)=O,0.0640934290492669 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC(C)=O)C(O)=O,0.4391112143120050 +O=C1[C@](NC(C3S\C(S3)=C(C(O)=O)/C(N)=O)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(CSC4=NN=NN4C)CS2,0.1158752617920970 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2csc(N)n2)CSc4nnnn4CCN(C)C)C(O)=O,0.1902485734591220 +O=C1[C@](NC(CC3=CC=CS3)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(COC(N)=O)CS2,0.4678887046239190 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)COC)C(O)=O,0.0233942546237224 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC)C(=O)OC(C)OC(=O)OC(C)C,0.0179340935691246 +N/31[C@@H]([C@@H](C1=O)NC([C@H](N)c2ccc(cc2)O)=O)SCC(=C\3C(=O)O)\C=C/C,0.0428836771782520 +O=C1N(C(C(O)=O)=C(OC)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,0.0911319674083623 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O,0.1877771355799740 +O=C1[C@@H](NC(/C(C4=CSC(N)=N4)=N/OC(C)(C)C(O)=O)=O)[C@]2([H])N1C(C([O-])=O)=C(C[N+]3=CC=CC=C3)CS2,0.2433330049862410 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nncs4)C(O)=O,0.1514255180103510 +O=C3N1/C(=C\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)C(O)=O,0.2608222860749950 +N1\2C(=O)[C@H]([C@H]1SC/C(=C/2C(=O)O)CS/C3=N/C(C(=N/N3C)\O)=O)NC(C(\c4nc(N)sc4)=N/OC)=O,0.1202712135700840 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(O)=O,0.0393510424020442 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(C)=O,0.0327146618573371 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(=O)C(C)(C)OC,0.0293727792991627 +C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3,0.0174894761600347 +C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,0.0175758316767607 +O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CC#N)COC(C)=O)C(O)=O,0.2947037434625130 +O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.1920038430706250 +O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CC=CC=C3)=O,0.0821360381955763 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O,0.1605348993966050 +O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC(CC3=CC=CS3)=O,0.2522462274306470 +O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)CSc2ccncc2)COC(C)=O)C(O)=O,0.2361479285410700 +O=C1N(C(C(O)=O)=C(C)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,0.1908960828123810 +CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C,0.0000108802026685 +C(C1=CC=C(Cl)C=C1)(C2=CC=CC=C2)N3CCN(CCOCC(O)=O)CC3,0.0432001209603387 +C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl,0.0061279103233433 +C2=CC=C(C(O)(CCN(C)C)C1=CC=CC=C1Cl)C=C2,0.0057625988699785 +O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2,0.0269119137846958 +ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.0006574358293323 +O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,0.3094735421784590 +C1=C(Cl)C=C3C(=C1)N=C(NC)CN(=O)=C3C2=CC=CC=C2,0.0055712190954969 +C1=C(Cl)C=CC(NC(=N)NC(=N)NC(C)C)=C1,0.0131241229893489 +C(O)(C(Cl)(Cl)Cl)OC(C)CC(C)(O)C,0.1005415309952220 +CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,0.0000917632734611 +CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,0.0000822370533194 +C2CC(=O)N(C)C(C1=CC=C(Cl)C=C1)S2(=O)=O,0.0243665536282639 +C1=C(N)C=C(Cl)C(C(=O)OCCN(CC)CC)=C1,0.0307658033183929 +NS(=O)(=O)c2cc1c(/N=C\NS1(=O)=O)cc2Cl,0.1126053011735300 +C1(Cl)=CC(Cl)=C2C(=C1O)N=CC=C2,0.3116122030515570 +O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,0.0129107433451334 +C1=C(Cl)C=CC(OCC(O)COC(N)=O)=C1,0.1628269493906970 +C2=CC(C(CCN(C)C)C1=CC=C(Cl)C=C1)=NC=C2,0.0004840086807139 +C2(Cl)=CC=C(C(C)(OCCN(C)C)C1=CC=CC=C1)C=C2,0.1234257538795680 +C1=C(Cl)C=CC(CC(C)(C)N)=C1,0.0058798594452266 +C1(Cl)=C(Cl)C=CC(NC(=N)NC(=N)NC(C)C)=C1,0.0011555426313684 +C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3,0.0523733993811032 +O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,0.0451687830951674 +C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(S2)C=CC(Cl)=C3,0.0105426381327791 +CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(O)ccc(Cl)c1[C@@](C)(O)[C@H]4C[C@@H]23,0.0695373116750014 +C1=CC=C3C(=C1)C(O)(C2=CC(S(N)(=O)=O)=C(Cl)C=C2)NC3=O,0.0024589234331389 +C1=C(Cl)C=C2C(=C1)OC(=O)N2,0.1963846818532770 +[Na+].[Na+].[O-]C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C=2c3cc(I)c([O-])c(I)c3OC=1C=2\C=C(\I)C(=O)C=1I,0.0019653386971357 +[O-]S(=O)(C1=CC(S([O-])(=O)=O)=C(C2=C1C=CC(/N=N/C3=CC=C(C6=CC=C(C(C)=C6)/N=N/C5=CC=C(C4=C5O)C(S([O-])(=O)=O)=CC(S([O-])(=O)=O)=C4N)C=C3C)=C2O)N)=O.[Na+].[Na+].[Na+].[Na+],0.0003465843024163 +[Na+].[Na+].[O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S([O-])(=O)=O)c(N)c6ccccc56,0.0053828017503206 +O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)c4c(O)c3C(=O)c2c(C)c(C(O)=O)c(O)cc2C(=O)c3c(O)c4O,0.0169176077974534 +O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2,0.1147199867710290 +C4=CC=C(C3(C1=CC=CC=C1)C(C2=NCCN2)C3)C=C4,0.0247761645064138 +C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,0.1585167900984070 +C4=CC=CC(C(C1=CC=CC=C1)N3CCN(CC=CC2=CC=CC=C2)CC3)=C4,0.0101760063771811 +C1C3=C(C=C2C=1C(=O)C(C(=O)O)=NN2CC)OCO3,0.0636874175781849 +ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.0057754591403558 +C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O,0.0401398528972538 +C3=CC(F)=CC=C3OCCCN2CCC(NC(=O)C1=CC(Cl)=C(N)C=C1OC)C(OC)C2,0.0028544113099973 +CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21,0.0030826906184395 +OC(CC(=O)O)(CC(=O)O)C(=O)O,0.5204985334953820 +Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0.0003150300853732 +CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O,0.0111370574690883 +O=C(C2)N([C@]([H])1[C@@](O)=O)[C@]2([H])O\C1=C/CO,0.0313816838216524 +C3=C(Cl)C(N)=CC(OC)=C3C(=O)NC2CCN(CC1=CC=CC=C1)CC2,0.0000668670073532 +ClC2=CC=[C@@](C=C2)[C@@](OCC[C@@H]3N(C)CCC3)(C)C1=CC=CC=C1,0.0003896592121951 +C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1,0.0000036076321912 +C1=C(C2CCCCC2)C(Cl)=CC3=C1CCC3C(=O)O,0.0026903526751038 +C4=CC=C(C(O)(C(=O)OC1C[N+]2(C)CCC1CC2)C3=CC=CC=C3)C=C4.[Br-],0.0007702080028821 +O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)[C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl,0.0705910556144102 +C1(I)=CC(Cl)=C2C(=C1O)N=CC=C2,0.0818331677030019 +C1=C(Cl)C=CC(CC(C)(O)C(C)CN(C)C)=C1,0.0156382204049220 +C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5,0.0070342743220808 +CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.1372071626259230 +C1=C(Cl)C=CC(OC(C)(C)C(=O)OCCCC(=O)N(C)C)=C1,0.1372774968198910 +S1C=NC(C)=C1CCCl,0.0395911177822145 +C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3,0.0041137098371365 +N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3,0.0132443045044102 +N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3,0.0004212710857264 +C2=CC=C(Cl)C(N=C1NCCN1)=C2Cl,0.0001738421007844 +C2=C(Cl)C(S(=O)(=O)N)=CC(C(=O)NN1C(C)CCCC1C)=C2,0.0028914695575965 +Clc1ccccc1[C@H](N2Cc3ccsc3CC2)C(=O)OC,0.0038841378460013 +OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,0.0005294329060878 +C1=CC=C(Cl)C(CC(C)(C)N)=C1,0.0045351138128460 +S2C4=C(N=C(N1CCN(C)CC1)C3=C2C=CC(Cl)=C3)C=CC=C4,0.0007270112781550 +N2=C(C1=CC=CC=C1Cl)C3=C(N(C)C(=O)C2)SC(CC)=C3,0.0031365552656333 +O=C(O)[C@H]3N4C(=O)[C@H](NC(=O)c2c(C)onc2c1ccccc1Cl)[C@@H]4SC3(C)C,0.0763969421768292 +C1=C(Cl)C=C2C(=C1)NC(=O)CN3COCC23C4=C(Cl)C=CC=C4,0.0005727192187331 +C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4,0.0458963661276740 +O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,0.0200424766889294 +OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,0.0138717795900734 +CC(=O)OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,0.0124229559330423 +O=C1OC2=C(C=CC=C2)C=C1,0.0114271872628602 +C1(=O)C4=C(OC(C(=O)O)=C1)C=CC=C4OCC(O)COC3C2C(=O)C=C(C(=O)O)OC=2C=CC=3,0.0283965630849719 +O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C1(N)CCCCC1)[C@H]3SC2(C)C,0.0975321667236532 +C2C(C)(C)CC(OC(=O)C(O)C1=CC=CC=C1)CC2C,0.0966093868285440 +Oc1ccc2c(c1)C3(C)CCN(CC2C3C)CC4CC4,0.0002457652473939 +C3N(C(C1=CC=CC=C1)C2=CC=CC=C2)CCN(C)C3,0.0125009065972803 +C2(=O)NC(=O)C(C1=CCCCC1)(CC)C(=O)N2,0.0282307680326464 +C3=C(OC(=O)C)C=CC(C(=C1CCCCC1)C2=CC=C(OC(C)=O)C=C2)=C3,0.0183023407294364 +C2=CC(N1C(N)=NC(N)=NC1(C)C)=CC=C2Cl,0.0013229228442794 +C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CC2CCCC2)N3,0.0000658097846620 +ClCCN(CCCl)[P]1(=O)NCCCO1,0.0191507779045985 +O=C1[C@H](N)CON1,0.1635780454363000 +C1(S(N)(=O)=O)=C(Cl)C=C4C(=C1)S(=O)(=O)NC(C2C3C=CC(C2)C3)N4,0.0002564907945197 +C2=CC4=C(C(=C1CCN(C)CC1)C3=C2C=CC=C3)C=CC=C4,0.0017397468195167 +CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5/C=C(/Cl)\C2=C\C(=O)[C@@H]1C[C@@H]1[C@]2(C)[C@H]5CC[C@]34C,0.0133368549743455 +O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,0.0119921993141901 +SCCN,0.4316340862863760 +OC(=O)[C@@H](N)CS,0.8253673008293790 +O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1,0.0111012159531874 +O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0247004114539650 +C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C,0.0000119482211887 +O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C,0.0394126297268189 +C3(N(=O)=O)=CC=C(C2OC(C=NN1C(=O)NC(=O)C1)=CC=2)C=C3,0.0212249365956729 +O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,0.0201368581426809 +CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,0.0020473161296853 +CN(CCO)C,0.1682817979676050 +C1=CC=C2C(=C1)CN(C(N)=N)CC2,0.0285338747312680 +[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0.0000996905767064 +NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,0.1783535760480560 +OC(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)C(=O)C[C@H]1[C@H]3C(=O)C[C@@H]2CC(=O)CC[C@]12C,0.0931622024001763 +O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,0.0115454864428946 +CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,0.0100768290125525 +CC(=O)[C@@]53O[C@@](C)(O[C@@H]5C[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@@]23C)c6ccccc6,0.0055729712144445 +CS(=O)(=O)Nc1cc2\C=C(/Nc2cc1)C(=O)N3CCN(CC3)c4ncccc4NC(C)C,0.0146092159577671 +CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,0.0322682626750166 +CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,0.0044832481954658 +O=C(C4=CC(OC)=C(C(OC)=C4)OC)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=CC=C6)=C6N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.0000288601425739 +N1(CCCNC)C3=C(CCC2=C1C=CC=C2)C=CC=C3,0.0187701300259463 +O=C\1OC/C(=C/1)[C@H]2CC[C@@]9(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]9CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]8O[C@H](C)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C6)[C@@H](O)C7)[C@@H](O)C8,0.0000000848285190 +C#C[C@]3(O)CC[C@H]2[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4C(=C)C[C@@]23CC,0.0000080522299846 +OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0003822034846256 +O=C(O[C@]2(C(=O)COC(C)=O)[C@H](C)C[C@H]3[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@@]4(F)[C@@H](O)C[C@]23C)c5ccco5,0.0002837867395837 +CC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)CC(O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0003452261889677 +CCC(=O)OCC(=O)[C@@]4(OC(=O)CC)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0002972724755705 +CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0002377669448960 +CCCCC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0003147442027534 +Brc1ccc(cc1)[C@H](CCN(C)C)c2ccccn2,0.0025059558740013 +C(C)(C)(C(O)C(=O)NCCCO)CO,0.0405843641745593 +N[C@@H](C)Cc1ccccc1,0.0073961094393438 +COc3ccc4C[C@H]1N(C)CC[C@@]2(CCCC[C@@H]12)c4c3,0.0073692727854230 +O=C(N2CCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)[C@H](C)CN1CCOCC1,0.0008483346324997 +O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O,0.5550747991045530 +OC3=CC1=C(C=C3)C[C@]2([H])CCCCC[C@](C)1[C@H]2N,0.0006806327618627 +[O-]C(C1=C(I)C(NC(C)=O)=C(I)C(NC(C)=O)=C1I)=O.[Na+],0.7611314691063970 +CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,0.0023424862383324 +C1(Cl)=CC=C2C(=C1)S(=O)(=O)NC(C)=N2,0.0346813722621333 +N[C@@H]3CC[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,0.0066442963543986 +C1=CC=C2C(=C1)N(CCN(C)C)C(=O)C3=C(N2C)C=CC=C3,0.0406257943189160 +O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0158134801638238 +O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0135404953353481 +C2=CC=CC(N1C(=O)C=C(C)N1C)=C2.C(Cl)(Cl)(Cl)C(O)O.C(Cl)(Cl)(Cl)C(O)O,0.0626165848560113 +OC(=O)C(Cl)Cl,0.5172864409684660 +OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,0.3715768943082970 +C1(S(N)(=O)=O)=CC(Cl)=C(Cl)C(S(N)(=O)=O)=C1,0.0109123497782335 +C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl,0.0126625619705783 +O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(C)onc2c1c(Cl)cccc1Cl)[C@H]4SC3(C)C,0.0355072577472690 +O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,0.0148678987198739 +C2(C(=O)OCCN(CC)CC)(C1CCCCC1)CCCCC2,0.0042974383067188 +O=C2C1=C(N=CN2)N([C@@H]3O[C@H](CO)CC3)C=N1,0.0282355172327669 +C1CN(C)CCN1C(=O)N(CC)CC,0.0301063899608436 +C1=CC=CC(C(=O)C(C)N(CC)CC)=C1,0.0060887676071328 +OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.0372647383903571 +C4(C(=O)O)(C1=CC=CC=C1)CCN(CCC(C#N)(C2C=CC=CC=2)C3C=CC=CC=3)CC4,0.0003132845953583 +C2(C(=O)O)C=C(C1=C(F)C=C(F)C=C1)C=CC=2O,0.0999210118805508 +O=C\1OC/C(=C/1)[C@H]8CC[C@@]7(O)[C@]8(C)CC[C@H]2[C@H]7CC[C@@H]3C[C@H](CC[C@]23C)O[C@@H]6O[C@H](C)[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O5)[C@@H](O)C6,0.0000000261458736 +O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]8CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]7O[C@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O6)[C@@H](O)C7,0.0000000128051057 +C1=CC=CC2=C(NN)N=NC(NN)=C12,0.0175074077890615 +O[C@H]1CC[C@H]5[C@H]2Cc4ccc(OC)c3O[C@@H]1[C@]5(CCN2C)c34,0.0106178204454892 +NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O,0.0286159833392604 +O[C@@H]2C\C([C@@H](C)CC2)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1,0.0001045992988987 +Oc1ccc(cc1)N(C)C(=O)C(Cl)Cl,0.1068014130254150 +CN(C)CCN1c3ccccc3S[C@H]([C@@H](OC(C)=O)C1=O)c2ccc(OC)cc2,0.0192995312336859 +C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(C2(C)C)C=CC=C3,0.0339634873491444 +C1=CC=C3C(=C1)CC(CCN(C)C)=C3C(C)C2=NC=CC=C2,0.0003419762589138 +CN(C)C(C)=O,0.0066918884669951 +[I-].[I-].COc7ccc1cc7Oc6cc5c(CC[N+](C)(C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3OC)cc4)cc6OC,0.0004411953543982 +CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)c2ccc(/N=N/Nc1ccc(cc1)C(N)=N)cc2,0.0096989003541961 +O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,0.0000352628248355 +O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,0.0000709290082905 +[O-]S(=O)(=O)OC.C[N+]1(C)CC\C(CC1)=C(\c2ccccc2)c3ccccc3,0.0341456050755260 +C2=CC(C(C1=CC=CC=C1)OCCN(C)C)=CC=C2,0.0032621285980437 +C3=CC=C(C(O)(CCCN1CCCCC1)C2=CC=CC=C2)C=C3,0.0161579508202390 +C4=CC=CC(C3(C(=O)OCC)CCN(CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)CC3)=C4,0.0007357696840265 +C3N(C)CCC(OC(C1=CC=CC=C1)C2=CC=CC=C2)C3,0.0011834024291094 +S=C(N(CC)CC)SSC(=S)N(CC)CC,0.0280907212267383 +N3C(C1=CC=CC=C1)=C(C2=CC=CC=C2)OC=3N(CCO)CCO,0.0616572798596187 +C1=CC=C4C(=C1)SC(=CC=CC=CC2SC3=C([N+]=2CC)C=CC=C3)N4CC.[I-],0.0064226622073718 +[Na+].CCN(CC)C([S-])=S,0.0583909554745608 +C2(O)=C(O)C=CC(CCNC(C)CCC1=CC=C(O)C=C1)=C2,0.0001327227555686 +O=S(C(C(OCC(CCCC)CC)=O)CC(OCC(CCCC)CC)=O)([O-])=O.[Na+],0.0109031064912953 +O=S1(C(SC(S(N)(=O)=O)=C2)=C2[C@@H](NCC)C[C@@H]1C)=O,0.0030822336231989 +C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(SC2)C=CC=C3,0.0084619052135287 +[Cl-].[Cl-].COc1cc(cc(OC)c1OC)C[C@H]5c6c(OC)c(OC)c(OC)cc6CC[N@+]5(C)CCCOC(=O)CCC(=O)OCCC[N@+]3(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]3Cc2cc(OC)c(OC)c(OC)c2,0.0000452027121049 +C4(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(CC)CC4CCN3CCOCC3,0.0105678306779897 +C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N,0.0005913947413711 +C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F,0.0009548221095988 +C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(CO2)C=CC=C3,0.0178970186931497 +F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O,0.0812372619567066 +N1(C)C(=O)N(C)C3=C(C1=O)N(CC2OCCO2)C=N3,0.0499524400189504 +OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,0.0044708623962387 +C2=CC=C(C(C)(C1=NC=CC=C1)OCCN(C)C)C=C2,0.0015423343026245 +O=C2C[C@@H]3CC[C@H]1[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]1[C@@]3(C)C[C@H]2C,0.0054849972515894 +CCC(=O)O[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3CC[C@H]1CC(=O)[C@H](C)C[C@@]12C,0.0046320676545933 +C1=CC=C4C(=C1)N(C3CCN(CCCC(=O)C2=CC=C(F)C=C2)CC=3)C(=O)N4,0.0007247763661144 +CC(=O)[C@H]2CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@@]1(C)[C@@H]4CC[C@]23C,0.0016002774497031 +N1(C)C(=O)N(C)C2=C(C1=O)N(CC(O)CO)C=N2,0.2359951064054740 +[N+](C)(C)(C)CCSP(=O)(OCC)OCC.[I-],0.0004357729955759 +N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O,0.2395270230965640 +C1(O)=CC=CC([N+](C)(C)CC)=C1.[Cl-],0.0034706187825724 +NC(CCCN)(C(=O)O)C(F)F,2.1957536320509800 +COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC,0.0020805640159380 +N2N(C)C(=O)C(OCC)=C(N1CCOCC1)C=2,0.0139172748822277 +O=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC,0.0017718310840907 +O=C(NC2=CC=CC=C2CCC3N(C)CCCC3)C1=CC=C(OC)C=C1,0.0094476147070933 +C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC,0.0624377801277249 +O[C@@H]([C@H](C)NC)[C@]1=CC=CC=C1,0.0101069888314747 +OC1=CC([C@H](CNC)O)=CC=C1O,0.0000911550159276 +OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,0.0044708627252694 +O=C(O)CCC/C=C2\O[C@](C[C@H]1O)([H])[C@@](C2)([H])[C@H]1/C=C/[C@H](CCCCC)O,0.0000000283716049 +N3C=C(C=C(CC1=CC=CS1)C(=O)O)N(CC2=CC=C(C(O)=O)C=C2)C=3CCCC,0.0313300432547760 +[O-][N+](OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O)=O,0.0055277871599368 +CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O,0.0908810004180526 +CCCCCCCCCCCCCCCCCC(O)=O.CC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,0.0628983780045409 +CCOC(=O)CCC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,0.0773734598824411 +CCC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,0.0844314442242841 +C1=C(CCC(=O)OC)C=CC(OCC(O)CNC(C)C)=C1,0.0006771076668901 +C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,0.0001129815686687 +Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,0.0018356572754441 +O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5,0.0013280635065095 +Oc4cc5CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CCC3CCCC3)c5cc4,0.0012608361300360 +CCC(=O)Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CC)c4cc3,0.0013003614380624 +CCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,0.0013002158306270 +ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,0.0211368667276808 +CCCCCCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,0.0011346671542407 +CCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,0.0014025309175318 +OS(=O)(=O)Oc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2cc1.C1CNCCN1,0.0001069714998605 +OC[C@H](CC)NCCN[C@H](CO)CC,0.1223632194565740 +C1(OC)=C(O)C=CC(C(=O)N(CC)CC)=C1,0.0186770821184272 +OC(=O)CCCCCCC/C=C\CCCCCCCC.NCCO,0.2424722693809280 +C1(OCC)=C(OCC)C=C3C(=C1)C(CC2=CC(OCC)=C(OCC)C=C2)=NC=C3,0.0252850024334286 +C(O)(C=CCl)(C#C)CC,0.1154920000697100 +C1(S(=O)(=O)N(CC)CC)=CC=C(C(=O)O)C=C1,0.1943210829436220 +NC(=O)C1=C(C=CC=C1)OCC,0.4037796682710910 +C1CCCC(OC(N)=O)(C#C)C1,0.0998773840641866 +[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,0.0000016868902314 +NC(=S)C1=CC(=NC=C1)CC,0.1004551158121160 +C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C,0.0053449266820084 +C2(C1=CC=CC=C1)(C(=O)OCC)CCCN(C)CC2,0.0382615014455960 +C1=CC=C2C(=C1)N(CC(C)N(CC)CC)C3=C(S2)C=CC=C3,0.0320028408281746 +C1(C)(CC)CC(=O)NC1=O,0.1182989824729080 +C2(C1C(=O)N(CC)C(=O)N1)=CC=CC=C2,0.2448277925376290 +C1(OCC)=CC=C2C(=C1)SC(S(N)(=O)=O)=N2,0.0322471626948718 +CCO,2.1706853287720000 +CC(=O)OCC,0.2837520188956140 +CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,0.0002312219041120 +O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](O)(CC[C@@H]23)C#C,0.0000555860446675 +CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,0.0000434320720313 +C1(C)=CC=CC(C)=C1NC(=O)C(N(CCC)CC)CC,0.0241302073222553 +C(O)(C)(P(O)(=O)O)P(O)(=O)O,0.0970740898576020 +C1=CC(O)=CC(C(O)CNCC)=C1,0.0045963286755731 +C2(C1=CC=CC=C1Cl)=NCC4N(C3=C2C=C(CC)S3)C(C)=NN=4,0.0001945481029664 +N1(C)C(=O)N(C)C2=C(C1=O)N(CCO)C=N2,0.0371515790669896 +N1(C)C(=O)N(C)C3=C(C1=O)N(CCOC(=O)C(C)(C)OC2=CC=C(Cl)C=C2)C=N3,0.0297020170093234 +N2C=C(C(=O)OCC)N(C(C)C1=CC=CC=C1)C=2,0.0024561069133515 +C3(=O)N(CC)C(CC)=NN3CCCN2CCN(C1=CC(Cl)=CC=C1)CC2,0.0066153050851691 +COc1cc(cc(OC)c1O)[C@@H]5c2cc7OCOc7cc2C(O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)C6COC(=O)[C@H]56,0.0045874942189078 +C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(=O)OCC)=C1C,0.0042315205969265 +C[C@]41/C=C\C(=O)\C=C4\C(=C)C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12,0.0013495123672012 +C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C,0.0778012108109077 +C1SC(N=C(N)N)=NC=1CSCCC(N)=NS(N)(=O)=O,0.0019766160688514 +C6=CC(C4N(N=NN2C(C1=CC=CC=C1)=C(C)[N+]3=C2C=CC=C3)C5=[N+](C=4C)C=CC=C5)=CC=C6.[Br-].[Br-],0.0016547021771049 +C1=CC=CC=C1C(COC(N)=O)COC(N)=O,0.2518470250947930 +C2(C)=C(C(=O)OCC)C(C1=CC=CC(Cl)=C1Cl)C(C(=O)OC)=C(C)N2,0.0008666148120450 +C2=CC=CC(C1=CC=C(C(=O)CCC(O)=O)C=C1)=C2,0.0589899597515437 +C1=CC=C(C(F)(F)F)C=C1CC(C)NCC,0.0086483737855655 +C2(OC1=CC=CC=C1)=CC=CC(C(C)C(=O)O)=C2,0.2063814293697120 +C2(O)=CC(O)=CC(C(O)CNC(C)CC1=CC=C(O)C=C1)=C2,0.0000880162888812 +C1=C(Cl)C=CC(C(O)(C)CC(C)(O)C)=C1,0.0437225023717271 +C3=CC=CC(CCN1CCC2(CC1)OC(=O)NC2)=C3,0.0307300499555375 +C3=CC=CC=C3N(C(=O)CC)C2CCN(CCC1=CC=CC=C1)CC2,0.0003180070574979 +O=C(O)CC1=C(C(C=C3)=CC=C3Cl)N=C(C2=CC=CC=C2)S1,0.0454820138344158 +C3(=O)C(CC=C(C)C)C(=O)N(C1=CC=CC=C1)N3C2=CC=CC=C2,0.0390155594050908 +CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,0.0002235976655008 +C2=CC=C4C(=C2C(=O)OCCN1CCCCC1)OC(C3=CC=CC=C3)=C(C)C4=O,0.0339754089566331 +C2=C(OCC(F)(F)F)C=CC(OCC(F)(F)F)=C2C(=O)NCC1CCCCN1,0.0120673050793648 +C1C=CC3=C2C=1C=CC=C2C4=C3C=CC(C(=O)CCC(O)=O)=C4,0.0552388674166627 +O=C2N1[C@]([C@@]([H])2NC(C3=C(C)ON=C3C(C(Cl)=CC=C4)=C4F)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.1469578027735830 +F\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](O)[C@@H](CO)O2,0.0024371178587012 +C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3,0.0053306404223232 +C1=C(F)C(N)=NC(=O)N1,1.1619578423227400 +OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)nc(F)nc12)[C@@H](O)[C@@H]3O,0.0018509813054880 +OCC(=O)[C@@]4(O)CC[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)CCC(=O)/C=C3/CC[C@@H]12,0.0000043895345137 +CC(=O)OCC(=O)[C@@]4(O)CC[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)CCC(=O)/C=C3/CC[C@@H]12,0.0000039527839418 +C2=CC=CC(NC1=CC(C(F)(F)F)=CC=C1)=C2C(O)=O,0.0355580955604019 +C1=C(F)C=C2C(=C1)N3C(CN(C)C2=O)=C(C(=O)OCC)N=C3,0.0001648596057971 +N2=C(C1=CC=CC=C1F)C3=C(N(C)C(=O)C2)C=CC(N(=O)=O)=C3,0.0001062936084212 +O=C1C(=CNC(=O)N1)F,0.0922529082729333 +C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2,0.0042996690959146 +C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4,0.0007611053679629 +O=C(CCCCCCCCC)OCCN(CC4)CCN4CCCN2C1=CC=CC=C1SC3=C2C=C(C(F)(F)F)C=C3,0.0005627177968816 +O=C(CCCCCC)OCCN4CCN(CC4)CCCN1C(C=C3C(F)(F)F)=C(C=C3)SC2=C1C=CC=C2,0.0006057947818329 +C3=CC(F)=C(C1=NCC(=O)N(CCN(CC)CC)C2=C1C=C(Cl)C=C2)C=C3,0.0012890643766360 +C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)CN4C3(C2=CC=CC=C2F)OCC4,0.0005307725705372 +O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O,0.0016210334805387 +O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O,0.0000301315707497 +C3OCCN(C(=O)CN(C)CC2=C(NC(=O)C1=CC=CC=C1)C=CC=C2Cl)C3,0.0199061148001565 +C1=CC=C2C(=C1)N(CC(C)N(C)C)C3=C(S2)C=CC(S(=O)(=O)N(C)C)=C3,0.0033967504080570 +Oc1ccc(cc1NC=O)[C@@H](O)CN[C@H](C)Cc2ccc(OC)cc2,0.0077525038409737 +[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O,0.6251602917500130 +O=C(CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)N2C[C@@H](C[C@H]2C(O)=O)C3CCCCC3,0.0023595679997169 +O=C(N)C(C=C3)=CC1=C3NC2=C1C[C@H](NC)CC2,0.0005137599716700 +O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO,2.3146619122659900 +O[C@@H]1[C@@](O)(CO)OC[C@@H](O)[C@H]1O,2.3146621692281200 +NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,0.0302348552854004 +O=CN(/C(C)=C(CCO)/SSCC2OCCC2)CC1=C(N)N=C(C)N=C1,0.0041902598789140 +C1=C(CCCC)C=CC(C(O)=O)=N1,0.0418490074419811 +C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O,0.0483831118786694 +NCC1(CC(=O)O)CCCCC1,0.1167959597941590 +O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O,0.5550748607261670 +[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0.0022433367318763 +CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,0.0798934540896261 +N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)NC)CC[C@H]3N)[C@@H](N)C1,0.0062814672720270 +N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C1,0.0066734549049960 +N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C1,0.0064715307439560 +O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(CC)C=C1,0.0001352078436372 +C1CCC3C1CN(NC(=O)NS(=O)(=O)C2=CC=C(C)C=C2)C3,0.0164806007868513 +C1(OC)=CC=C4C(=C1)C(=O)N(CCC3=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C3)C(=O)C4(C)C,0.0018952588243156 +C3(C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NN1CCCCCC1)C=C2)C=C(C)ON=3,0.0005939617712857 +O[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O1,0.5581257245169560 +O=C(O)CC[C@H](N)C(O)=O,0.6796742729014550 +NC(=O)CCC(N)C(O)=O,1.3685085651529800 +O=C(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CS,0.0162695020894596 +C2(=O)CCC(C1=CC=CC=C1)(CC)C(=O)N2,0.0383405051096893 +N2N=C(C(C)(C)C)SC=2NS(=O)(=O)C1=CC=CC=C1,0.0420314435547976 +OCC(O)CO,10.8476357800417000 +C(OP(O)(=O)O)C(O)CO,0.3876245577324380 +C(OP(O)(=O)O)(CO)CO,0.3876245577324380 +NCC(O)=O,1.3321503837925300 +C2=CC=CC(S(=O)(=O)NC1=NC=C(OCCOC)C=N1)=C2,0.1076482288633670 +C(O)(CC(=O)OC1C[N+](C)(C)CC1)(C2=CC=CC=C2)C3CCCC3.[Br-],0.0001617514358168 +C1(O)=C(O)C(C(C)C)=C4C(=C1C=O)C(O)=C(C2=C(C)C=C3C(=C2O)C(C=O)=C(O)C(O)=C3C(C)C)C(C)=C4,0.0006421698475608 +CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23,0.0000320092842289 +O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0.0354342237339564 +C1=CC=CC(OC)=C1O,0.0902227535339930 +C1=CC=C(OC)C(OCC(O)CO)=C1,0.1009001504219440 +CCC(C)(C)NC(N)=NC#N,0.0674392524721998 +C1CCCCCN(CCNC(N)=N)C1,0.0042005263718425 +C(=N)(N)N,0.8464461956475740 +C1=C(Cl)C=C3C(=C1)N(CC(F)(F)F)C(=O)CN=C3C2=CC=CC=C2,0.0075693533581599 +C1=CC(C(F)(F)F)=CC2=C1C(C(O)CCN(CCCC)CCCC)=CC3=C2C=C(Cl)C=C3Cl,0.0499576649155634 +O=C(OCCNC(C)=O)C(OC2=CC=CC(C(F)(F)F)=C2)C1=CC=C(Cl)C=C1,0.0401644298471974 +[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)N3C(NC(C3=O)c4ccccc4)(C)C,0.0855011117455368 +C2(=O)C(C)(C1CCCCC=1)C(=O)N=C(O)N2C,0.0352567162986424 +OC(CN1CC[N+](C)(C)CC1)(c2ccccc2)C3CCCCC3.[O-]S(=O)(=O)OC,0.0038965347300007 +OC1=C(C=CC(=C1)O)CCCCCC,0.0858083668047734 +C1N=CNC=1CCN,0.0001304601392091 +N[C@@H](C\C1=C\N=C/N1)C(O)=O,0.6445186013224490 +CN3[C@@H]1CC[C@H]3CC(C1)OC(=O)C(O)c2ccccc2.BrC,0.0018013329107358 +C1=CC=C2C(=C1)C(=O)C3=C(S2)C(CO)=CC=C3NCCN(CC)CC,0.0280519229873727 +C1=CC=C2C(=C1)C(NN)=NN=C2,0.0207896417888532 +O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,0.0111842885264314 +[C@]325c1c4c(OC)ccc1C[C@H]([C@@H]2CCC([C@@H]3O4)=O)N(CC5)C,0.0025053092513655 +C1(S(=O)(=O)N)=C(C(F)(F)F)C=C2C(=C1)S(=O)(=O)NCN2,0.0100515548291959 +[C@]325c1c4c(O)ccc1C[C@H]([C@@H]2CCC([C@@H]3O4)=O)N(CC5)C,0.0014018479018858 +C1=C(O)C=CC(CC(N)C)=C1,0.0264540431764375 +C1=C(Cl)C=C2C(=C1)C(NC(C)CCCN(CC)CCO)=CC=N2,0.0297732877278021 +C2=C(C(N)=N)C=C(O)C(C=CC1=CC=C(C(N)=N)C=C1)=C2,0.0148756205488184 +C3(Cl)=CC=C(C(C1=CC=CC=C1)N2CCN(CCOCCO)CC2)C=C3,0.0177912079317953 +C1=C(CCNC)C=C(OC(=O)C(C)C)C(OC(=O)C(C)C)=C1,0.0325325235771331 +CC(C1=CC=C(C=C1)CC(C)C)C(=O)O,0.1939074285935890 +C2(CC(C)C)=CC=C(C(C)C(=O)OCC1=NC=CC=C1)C=C2,0.1345028716699360 +C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0155440935985546 +CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2ccccc2C(=O)c3c(O)c5C4,0.0054272024411637 +N21/C(=C(/SCCNC=N)C[C@@H]1[C@H](C2=O)[C@H](O)C)C(=O)O,0.2228190044901200 +O.O[C@@H]5Cc1ccccc1[C@@H]5NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CN4CCN(Cc3cnccc3)C[C@H]4C(=O)NC(C)(C)C,0.0264322145067590 +[Na+].[O-]S(=O)(=O)CCCC[N+]=6c2ccc1ccccc1c2C(C)(C)C=6/C=C/C=C/C=C/C=C5\N(CCCCS([O-])(=O)=O)c4ccc3ccccc3c4C5(C)C,0.0006451922179237 +O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.5550748607261670 +O=C(O[C@H]6[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](OC(=O)c4cccnc4)[C@@H]6OC(=O)c5cccnc5)c7cccnc7,0.0822724869702336 +C2(I)=C(C(=O)NC)C(I)=C(NC(=O)CCCCC(=O)NC1=C(I)C(C(=O)NC)=C(I)C(C(O)=O)=C1I)C(I)=C2C(O)=O,0.0797534393710605 +CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O,0.1221584658186690 +C1(I)=C(CNC(C)=O)C(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.1592508458011480 +O1C(CO)COC1CCI,0.0155006190365970 +C1C(OC(O1)C(C)I)CO,0.0155006190365970 +C2(I)=CC(I)=C(NC(=O)CCCCC(=O)NC1=C(I)C(C(=O)O)=C(I)C=C1I)C(I)=C2C(O)=O,0.1465218459948710 +O=C(O)CN/1/C=C(/I)C(=O)C(\I)=C\1.OCCNCCO,0.1960537977894860 +C1(I)=CC(I)=C2C(=C1O)N=CC=C2,0.0755760710439252 +C1(O)=C(I)C=NC(S)=N1,0.0196812511166650 +C1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C=1N(C(C)=O)CC(O)CO,0.1339604549954680 +O=C(NC(CO)CO)C1=C(I)C(NC([C@H](C)O)=O)=C(I)C(C(NC(CO)CO)=O)=C1I,0.1286860030512220 +C1=C(I)C(N)=C(I)C(CC(C(=O)O)CC)=C1I,0.1751522410142480 +C1(I)=CC=CC(C(C)CCCCCCCCC(=O)OCC)=C1,0.3002376705419020 +C1=CC=CC(C(C)CCCCCCCCC(=O)OCC)=C1I,0.3002376705419020 +C1=C(I)C=CC(C(C)CCCCCCCCC(=O)OCC)=C1,0.3002376705419020 +C1(NC(=O)COC)=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I,0.1264043731261420 +C1(I)=C(NC(C)=O)C(I)=C(C(=O)NC)C(I)=C1C(=O)O,0.1628893787117300 +C2(I)=C(C(=O)NC(C(O)CO)CO)C(I)=C(N(C)C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(C(O)CO)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C(I)=C2C(=O)NC(CO)C(O)CO,0.0614917943750799 +Ic1c(c(I)c(c(I)c1N(C)C(C)=O)C(=O)NCC(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(O)=O)c2I)C(=O)NC,0.0788097172948855 +C1(N=CN(C)C)=C(I)C=C(I)C(CCC(O)=O)=C1I,0.1672360412800760 +C1=CC(C(=O)NNC(C)C)=CC=N1,0.0139494122889412 +C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5,0.0116678103454367 +C1=C(N)C=CC(C(=O)OCC(C)C)=C1,0.0345162523940152 +C2(CNNC(=O)C1C=C(C)ON=1)=CC=CC=C2,0.0043243146004601 +CC(C)=CCCC(C)NC,0.0383706328450069 +O=C(C1=CC=NC=C1)NN,0.0729185579917646 +C(C(=O)N)(CC[N+](C)(C(C)C)C(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,0.0004723907145297 +C1=C(O)C(O)=CC(C(O)CNC(C)C)=C1,0.0007905041797790 +[N+](O[C@H]2[C@@H]1[C@@H]([C@@H](O)CO1)OC2)([O-])=O,0.0104636024634669 +OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O,0.0066570113374229 +C2=C(O)C=CC(C(O)C(C)NC(C)COC1=CC=CC=C1)=C2,0.0044130316226565 +C=1(C(\C(C(=O)OC)=C(/NC=1C)C)c3c2c(non2)ccc3)C(OC(C)C)=O,0.0004496655430772 +N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7,0.0141716647766390 +O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@]([C@@H](C)CC)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O,0.0001714103999672 +O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@](C(C)C)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O,0.0001742026379436 +CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC,0.0603868410020274 +O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,0.0309598392267933 +N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,0.0310228943169119 +N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,0.0309598392267933 +C2CCCC(NC)(C1=C(Cl)C=CC=C1)C2=O,0.0084130738494575 +C1=CC=C4C(=C1)NC(=O)N(CCN3CCC(C(=O)C2=CC=C(F)C=C2)CC3)C4=O,0.0033634545167552 +C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O,0.0097936048700385 +C1=CC=C3C(=C1)CC(=O)C4=C(C3=C2CCN(C)CC2)C=CS4,0.0001076188802427 +C2=CC=CC(CCC(C)NCC(O)C1=CC=C(O)C(C(N)=O)=C1)=C2,0.1218006545932580 +C(O)(=O)C(C)O,1.1101502144255100 +[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O,0.2921444006669310 +[C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO,0.0218096609819058 +C2=CC=C(C1=C(N)N=C(N)N=N1)C(Cl)=C2Cl,0.0260453905164633 +[C@@]82([C@@]([C@@H](/C1=C/C(=O)OC1)CC2)(CC[C@@H]9[C@]7(CCC(O[C@@H]3O[C@@H]([C@H]([C@H](C3)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H]([C@H](O4)CO)O)O)[C@H](C5)OC(=O)C)C)[C@H](C6)O)C)C)C[C@H]7CC[C@@H]89)C)C)O,0.0000343611996058 +O[C@]([C@@]3([H])[C@@]4([H])[C@@](C(C6)CC3)(C)CCC6O[C@@H]1O[C@H](C)[C@@H](O[C@@H](C[C@@H]9O)O[C@H](C)[C@H]9O[C@@H]8O[C@H](C)[C@H]([C@@H](OC(C)=O)C8)O[C@H](O[C@H](CO)[C@H]7O)[C@H](O)[C@H]7O)[C@@H](O)C1)(C[C@@H]2O)[C@@](CC4)(C)[C@H]2[C@@]5=CC(OC5)=O,0.0000338031346449 +[C@@]32([C@@]([C@@H](/C1=C/C(=O)OC1)CC2)([C@H](O)C[C@H]4[C@H]3CC[C@H]9[C@@]4(CC[C@H](O[C@@H]5O[C@@H]([C@H]([C@H](C5)O)O[C@@H]8O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@H]6[C@@H]([C@@H](O)[C@@H]([C@H](O6)CO)O)O)[C@H](C7)OC(=O)C)C)C(C8)O)C)C)C9)C)C)O,0.0000338031346449 +O[C@]([C@@](CC6)([H])[C@]([C@](CC5)(C)C6CC5O[C@@H]2O[C@H](C)[C@@H](O[C@@H](C[C@@H]9O)O[C@H](C)[C@H]9O[C@@H]8O[C@H](C)[C@H]([C@@H](OC(C)=O)C8)O[C@H](O[C@H](CO)[C@H]7O)[C@H](O)[C@H]7O)[C@@H](O)C2)([H])C[C@H]1O)(C[C@@H]3O)[C@@]1(C)[C@H]3[C@@]4=CC(OC4)=O,0.0000332629072017 +C1=CC=C3C(=C1)N=C(S(=O)CC2=NC=CC(OCC(F)(F)F)=C2C)N3,0.0013536874881440 +C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C,0.0012323872725296 +C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2,0.0001461605310906 +CC(C)C[C@H](N)C(O)=O,0.7623524733611170 +C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O,0.0114270187782460 +[C@]243c1c(ccc(c1)O)C[C@H]([C@@H]2CCCC3)N(CC4)CC=C,0.0002353498261693 +N\1=C3/SCCN3C[C@@H]/1c2ccccc2,0.0040775092908962 +O=C1CCCN1[C@@H](CC)C(=O)N,0.3525077992350580 +C[N+](C)(C)C[C@H](O)CC([O-])=O,0.3070740557162610 +Oc1ccc(C[C@H](N)C(O)=O)cc1O,0.6744835763249160 +O[C@@H](CN1CCN(CC1)c2ccccc2)CO,0.0126951831512915 +O=C(C)O[C@@H](CC)C(C[C@@H](N(C)C)C)(C2=CC=CC=C2)C1=CC=CC=C1,0.0113154895983211 +[C@]([C@H](CN(C)C)C)(OC(=O)CC)(Cc1ccccc1)c2ccccc2,0.0049194164240638 +[C@]243c1c(ccc(c1)O)C[C@H]([C@@H]2CCCC3)N(CC4)C,0.0005828171063193 +OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2,0.0000107225144304 +[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O)O)SC,0.0819112910065633 +OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2,0.0000025653886064 +CCN(CC)C(=O)N[C@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,0.0002461244703153 +[H][C@]([C@@H](C(CC1N)N)O)([C@]([H])1O[C@@H](O2)[C@@H](C[C@@H]([C@@H]2CO)O)N)O[C@@H]3O[C@@H](CO)[C@H]([C@H]3O)O[C@]([H])(O[C@@H]4CN)C(N)[C@H](O)[C@]([H])4O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@@H](O5)CO,0.0219226361983156 +N2([C@@H](CC(=O)c1ccccc1)CCC[C@H]2C[C@@H](c3ccccc3)O)C,0.0004948803882992 +C1=CC=C3C(=C1)CCC4=C(N3CCCN(C)CC(=O)C2=CC=C(Cl)C=C2)C=CC=C4,0.0083540517795586 +C2(Cl)=CC=CC(Cl)=C2OC(C)C1=NCCN1,0.0001543616147738 +C1CCC(NC(=O)N(N=O)CCCl)CC1,0.0150195639448307 +O=C1N(C(C(O)=O)=C2Cl)[C@@](CC2)([H])[C@@]([H])1NC([C@H](N)C(\C=C/C)=C)=O.O,0.0181356339866893 +C4(=C1C3=C(CCC2=C1C=CC(Cl)=C2)C=CC=N3)CCN(C(=O)OCC)CC4,0.0004361643218525 +C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl,0.0005199931124266 +C3=CC=CC(CC(=O)N(C1=CC=C(Cl)C=C1)C2CCN(C(C)C)CC2)=C3,0.0179825285311553 +N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC,0.0039488249313768 +C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,0.0032876880285638 +C1=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(O3)C=CC(Cl)=C4,0.0127208602156836 +C1=CC=C2C(=C1)C(=O)C3=C(S2)C(C)=CC=C3NCCN(CC)CC,0.0978024235969229 +CCN(CC)C(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,0.0000386480001979 +N[C@@H](CCCCN)C(O)=O,0.6840527333515930 +[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O,0.2921444006669310 +C1=CC=CC(C(O)C(=O)O)=C1,0.4383908964022500 +O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,5.4838344902998200 +O[C@H]([C@H](O)CNCCCl)[C@H](O)[C@H](O)CNCCCl,0.0109109253028224 +C1=CC=C3C(=C1)C4N(C3(O)C2=CC=C(Cl)C=C2)CCN=4,0.0001169487050337 +C2=C(OC)C=CC(CC(C)N(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)CC)=C2,0.0157141523518499 +NC(=O)OCC(C)(C(C)CC)COC(N)=O,0.0861041653751042 +C1CC2C(C)(C)C(C)(NC)C1C2,0.0024926604003057 +ClCCN(C)CCCl,0.0025632054421978 +C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=CC(C)=C2)CC3)=C4,0.0042716647838942 +C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O,0.0862050744119716 +[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)(CNC)O,0.5122594442456310 +O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2,0.0003586215328767 +OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.0003276537826646 +OC1=C(C)C=C(O)C2=CC=CC=C12,0.0009586907613784 +C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,0.0001933988837458 +Clc1cc(c(O)c(c1)c2cc(Cl)cc(c2O)[N+]([O-])=O)[N+]([O-])=O,0.0057955586547627 +OC(CC(C1)C)C(C1)C(C)C,0.0127985747507158 +C#CC(O)(C)CC,0.1701574414841800 +C3=CC=C(C(O)(C(=O)OC1C[N+](C)(C)CCC1)C2=CC=CC=C2)C=C3.[Br-],0.0079221574989620 +C2CC(C(=O)OCC)(C1=CC=CC=C1)CCN2C,0.0606470457570639 +C1=CC=C(C)C(OCC(O)CO)=C1,0.2743990715213500 +C2=CC=C(OCC1OC(=O)NC1)C(OC)=C2,0.0895956111052326 +C1=CC=CC(CC(C)(C)NC)=C1,0.0061252223302575 +C2=CC=CC(C1(CC)NC(=O)N(C)C1=O)=C2,0.0458186454029053 +C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NC(=O)N2C,0.0406071813150441 +C2CCCC(C(=O)NC1=C(C)C=CC=C1C)N2C,0.0270755213823957 +[C@@]42([C@H]([C@@H]1CCC=3[C@@]([C@H]1C(C2)=O)(\C=C/C(C=3)=O)C)C[C@@H]([C@@]4(C(=O)CO)O)C)C,0.0021479121005635 +NC(=O)OCC(C)(CCC)COC(N)=O,0.1832758916143030 +C1=CC=C4C(=C1)N(CC2CN3CCC2CC3)C5=C(S4)C=CC=C5,0.0005178823215071 +S=C1NC=NC2=C1N=CN2,0.0164282273745524 +SCCS(=O)(=O)O,0.0281299411999839 +C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(S(=O)C)=C4,0.0129341362224262 +COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,0.0000026736658729 +C2(N)=C(C)C=CC(S(=O)(=O)NC(=O)NC1CCCCC1)=C2,0.0106936471129850 +c1(cc(ccc1)O)[C@H]([C@H](C)N)O,0.0498190783984835 +C2(C)=CC(C)=CC(OCC1OC(=O)NC1)=C2,0.4836105732638380 +CN(C)C(=N)NC(N)=N,0.3871058449576060 +CC(=O)OC(C)C[N+](C)(C)C.[Cl-],0.0021309538057251 +[C@]\21([C@H]([C@@H](C(=C(/C1=O)C(=O)N)\O)N(C)C)[C@H]([C@H]3/C(=C/2O)C(c4c(C3=C)cccc4O)=O)O)O,0.0339045358573015 +C(=O)(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)CC,0.0016157950820239 +C2=CC=CC(C(CC(C)N(C)C)(C(CC)OC(=O)C)C1=CC=CC=C1)=C2,0.0065912726910220 +C1=C(OC)C=C2C(=C1)C=C(C(C(C)(C)C(O)=O)CC)C=C2,0.0005238061514956 +[C@@]2\1(\C(=C/C(/C=C/1)=O)CC[C@@H]4[C@@H]2CC[C@@]3([C@](O)(C)CC[C@H]34)C)C,0.0002220113281031 +C1=CC=C2C(=C1)C(C(=O)OCC[N+](C)(CC)CC)C3=C(O2)C=CC=C3.[Br-],0.0158681052606837 +C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1,0.0255178360874998 +C1=CC=C3C(=C1)N=C(C)N(C2=C(C)C=CC=C2)C3=O,0.0199764150453409 +C1(=O)C(CC)(CC)C(=O)NC(=O)N1C,0.0252246176528130 +N1N(C)C(=NC(=O)C)SC=1S(=O)(=O)N,0.0211620487267176 +C1=CC=C3C(=C1)N(CC2CCN(C)C2)C4=C(S3)C=CC=C4,0.0016867399971258 +OC[C@H](CC)NC(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,0.0000391831751570 +O=C2N1[C@]([C@@]([H])2NC(C(C(OC)=CC=C3)=C3OC)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.5257409332690180 +N/1C(N(\C=C\1)C)=S,0.0087592673048085 +C1(OC)=CC=CC=C1OCC(O)COC(N)=O,0.4145240952493470 +C1(=O)N(C)C(=O)NC(=O)C1(C(C)C#CCC)CC=C,0.0076247314569581 +NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,0.0011002569540090 +COC2=CC1=C(C=C2)SC3=C(C=CC=C3)N1C[C@H](C)CN(C)C,0.0101378609040427 +C1(OC)=CC=C(OC)C(C(O)C(C)N)=C1,0.0015762748015953 +COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,0.0027753429283106 +C1=CC=C(OC)C(CC(C)NC)=C1,0.0557852731118665 +C2=CC=CC(C1(C)C(=O)N(C)C(=O)C1)=C2,0.0984072200983757 +O[C@H]2C[C@@H](O[C@H](C)[C@H]2O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@H](O)[C@H](OC)[C@@H](C)O4)[C@@H](O)C3)O[C@H]1CC[C@@]5(C)[C@@](CC[C@]6([H])[C@@]([H])5C[C@@H](O)[C@@]7(C)[C@@](O)6CC[C@@H]7[C@@](CO8)=CC8=O)([H])C1,0.0000083903060693 +O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1,0.1576596303757550 +[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,0.0203218849004706 +C(C1=CC=C(C=C1)O)(=O)OC,0.0657257802143055 +C2C(C)CCN(CCCC(=O)C1=CC=C(F)C=C1)C2,0.0253274740630793 +C2=CC=CC(C(C(=O)OC)C1CCCCN1)=C2,0.0042862134458859 +[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(=O)CO)(O)CC[C@H]34)C)O)C)C,0.0111357206680578 +C=1C(=O)\C=C2/[C@](C)(C=1)[C@@H]3[C@@H](C[C@@H]2C)C4[C@](C)(C[C@H]3O)[C@](C(=O)COC(=O)C)(OC(=O)CC)CC4,0.0088240794697020 +[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(COC(=O)C)=O)(O)CC[C@H]34)C)O)C)C,0.0100118298052317 +[Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]4(O)CC[C@H]3[C@@H]2C[C@H](C)\C1=C\C(=O)/C=C\[C@]1(C)[C@H]2[C@@H](O)C[C@@]34C,0.0083983652793453 +O=C(COC(CCCCCCC(N(C)CCS([O-])(=O)=O)=O)=O)[C@]2(O)[C@@]1(C)C[C@H](O)[C@]([C@](C[C@@H]4C)([H])[C@@]([H])1CC2)([H])[C@](C=C3)(C)C4=CC3=O.[Na+],0.0060983662082070 +CC1=CC(=O)NC(=S)N1,0.0703339243727445 +C1C(C)C(=O)C(CC)(CC)C(=O)N1,0.0363988634386678 +C1=2c4c3c(C[C@H]1N(C)C[C@@H](C=2)C(N[C@H](CO)CC)=O)cn(c3ccc4)C,0.0002829190615529 +C1=CC=C2C(=C1)N(C)C3=C(S2)C=CC(CC(O)=O)=C3,0.0460686455250650 +C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1,0.0249472722383239 +c2(C(N[C@H]1C(O[C@@H]([C@H]([C@@H]1O)O)CO)O)=O)c(c(N(C(=O)C)C)c(c(c2I)NC(=O)C)I)I,0.1317963863940050 +C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(O)=O,0.1592508458011480 +N1(C(=CN=C1C)[N+](=O)[O-])CCO,0.1945616228659570 +C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)N(C)C(CCl)N2,0.0004635832587482 +N2=CC=CC(C(=O)C(C)(C)C1=CN=CC=C1)=C2,0.3314569042384760 +O=C(O)[C@](N)(C)CC(C=C1)=CC=C1O,0.3416743539127500 +N21[C@H](SC([C@@H]1C(=O)O)(C)C)[C@@H](C2=O)NC([C@H](NC(N3C(N(S(=O)(=O)C)CC3)=O)=O)c4ccccc4)=O,0.4948275692716900 +C1=CC=C2C(=C1)C4N(C3=C(C2)C=CC=C3)CCN(C)C4,0.0056739777761639 +CC(C)[C@H]3c4ccc(F)cc4CC[C@]3(OC(=O)COC)CCN(C)CCCC=1Nc2ccccc2N=1,0.0033694576642325 +C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl,0.1441861962864360 +C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2F)=CN=C4C,0.0002557039766351 +C1(OC)=CC=C(OC)C(C(O)CNC(=O)CN)=C1,0.0009831591909339 +C/23=C1/C(=C\C(CC1)=O)CC[C@H]\2[C@H]5[C@](C[C@@H]3c4ccc(cc4)N(C)C)([C@@](C#CC)(O)CC5)C,0.0232778087760598 +C1[C@@H]([C@H]([C@@H]([C@H]([N@]1CCO)CO)O)O)O,0.0241284467244861 +C2(C)NC(=O)C(C#N)=CC=2C1=CC=NC=C1,0.0002367207248426 +C1=CC=C2C(=C1)C4N(C3=C(C2)C=CC=N3)CCN(C)C4,0.0028264251608217 +C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,0.0000347681404210 +O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],0.0016181752486785 +O=C(CC/C=C/CCC(OCCC[N+]4(C)C(CC6=CC(OC)=C(OC)C(OC)=C6)C3=CC(OC)=C(OC)C=C3CC4)=O)OCCC[N+]1(C)C(CC5=CC(OC)=C(OC)C(OC)=C5)C(C=C2OC)=C(C=C2OC)CC1.[Cl-].[Cl-],0.0002272382696878 +C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2,0.0121821795565467 +c1(c(cc2c(c1)C[C@@H](C(=O)O)N(C2)C([C@@H](N[C@H](C(=O)OCC)CCc3ccccc3)C)=O)OC)OC,0.0016707849275383 +C2(=O)C(CCCC)C(=O)N(C1=CC=CC=C1)N2,0.0215258986266218 +C2(CN1CCOCC1)CCC3=C(C2=O)C(CC)=C(C)N3,0.0135685720897873 +[C@]23([C@](OC(c1occc1)=O)([C@H](C)C[C@H]2[C@H]5[C@]([C@H](C3)O)([C@@]\4(\C(=C/C(/C=C/4)=O)CC5)C)Cl)C(=O)CCl)C,0.0000287670720586 +ClC2=CC=C1C=CC(/C=C/C3=CC=CC([C@H](SCC5(CC5)CC(O)=O)CCC4=C(C(O)(C)C)C=CC=C4)=C3)=NC1=C2,0.0002848938499163 +C1=CC=C3C(=C1)SC4=C(N3C(=O)CCN2CCOCC2)C=C(NC(=O)OCC)C=C4,0.0350863568806451 +OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1,0.0058527149903732 +N2(C([C@@H](CSC([C@H](NC(=O)C1CCCCC1)C)=O)C)=O)[C@H](C(=O)O)CCC2,0.0025093038714293 +O=C3N1/C(=C(\CO[C@@H]1[C@]3(OC)NC(=O)C(c2ccc(O)cc2)C(O)=O)CSc4nnnn4C)C(O)=O,0.1281527596265390 +C1=C(OCCN(C)C)C(C(C)C)=CC(OC(C)=O)=C1C,0.0190783270920119 +C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O,0.2768199678731970 +c12[C@H]3[C@H](C(Oc1cc(cc2O)C(CCCCCC)(C)C)(C)C)CCC(C3)=O,0.0002684269461571 +CC(C)(C)NCC(O)COc2cccc1C[C@@H](O)[C@@H](O)Cc12,0.0345829991656771 +O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c1c2ccccc2ccc1OCC)[C@H]4SC3(C)C,0.2412692034000240 +C1=CC=C3C(=C1)C(CC(C(=O)OCCN(CC)CC)CC2OCCC2)=CC=C3,0.0260740065829566 +O[C@@]1(CC[C@@H]4O)[C@]2([C@H]4OC3=C6O)C3=C(C=C6)C[C@H]1N(CC5CCC5)CC2,0.0027976458817058 +O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,0.2872087059977530 +O[C@@]1(CC4)[C@]2([C@H](C4=C)OC3=C6O)C3=C(C=C6)C[C@H]1N(CC5CC5)CC2,0.0024541279876357 +OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(CC=C)CC5)C2)=C2C=C1,0.0021421120145378 +O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C,0.0003054607150945 +O=C\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@H](O)CC[C@@H]23,0.0121356640416703 +CC12/C=C\C(CC1)(CC2)C(=O)O[C@H]4CC[C@H]5[C@@H]6CC\C3=C\C(=O)CC[C@@H]3[C@H]6CC[C@]45C,0.0078798007153439 +CCCCCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@@H]1[C@H]4CC[C@]23C,0.0077686272317773 +O=C\1CC[C@H]5C(=C/1)/CC[C@@H]2[C@@H]5CC[C@]3(C)[C@H](CC[C@@H]23)OC(=O)CCc4ccccc4,0.0081907321939016 +C1=C(CCS(=O)(=O)NC)C=C3C(=C1)NC=C3C2CCN(C)CC2,0.0002483125626184 +C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O,0.0004130833687258 +C1=C(C(=O)O)OC2=C(C1=O)C=C3C(=C2CCC)N(CC)C(C(O)=O)=CC3=O,0.0006274559987729 +Clc1cccc(c1)N4CCN(CCCN3/N=C(/CC)N(CCOc2ccccc2)C3=O)CC4,0.0212762842960937 +N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N,0.3102140712854560 +N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O,0.1626958732224300 +C1(OC(=O)N(C)C)=CC=CC([N+](C)(C)C)=C1,0.0279903226034708 +NC(=O)C1=CC=CN=C1,0.0682090258637490 +C2=NC=CC(C(=O)NNCCC(=O)NCC1=CC=CC=C1)=C2,0.0111617722239600 +C3(C)=C(C(=O)OC)C(C1=CC=CC(N(=O)=O)=C1)C(C(=O)OCCN(C)CC2=CC=CC=C2)=C(C)N3,0.0041707943628211 +C(C(COC(=O)C1=CC=CN=C1)(COC(=O)C2=CC=CN=C2)COC(=O)C3=CC=CN=C3)OC(=O)C4=CC=CN=C4,0.0071874855239549 +[C@@H]1(O[C@@]([C@H]([C@@H]1OC(c2cnccc2)=O)OC(c3cnccc3)=O)(COC(c4cnccc4)=O)O)COC(c5cnccc5)=O,0.1110681196263930 +OC(=O)C1=CC=CN=C1,0.1015357072652450 +C1=CC=C(CO)C=N1,0.0458186454029053 +C2=CC=C(C(=O)O)C(NC1=CC=CC(C(F)(F)F)=C1)=N2,0.0442920059899687 +C1=C(N(=O)=O)C=C3C(=C1)N(C)C(=O)CN=C3C2=CC=CC=C2,0.0002820929686313 +C2=CC(C1C(C(=O)OC(C)C)=C(C)NC(C)=C1C(=O)OCCOC)=CC(N(=O)=O)=C2,0.0143389616785036 +C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2,0.0017172382607069 +C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2,0.0011839320580856 +C2(C)=C(C(=O)OC)C(C1=CC=CC(N(=O)=O)=C1)C(C(=O)OCC)=C(C)N2,0.0009240728469103 +O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],0.0280067350529273 +CN(=O)(CCCl)CCCl.Cl,0.0019183375226628 +C1(CN(C)C)=NC(CSCCNC(NC)=CN(=O)=O)=CS1,0.0150848929503589 +C1=CC=C3C(=C1N)CN(C)CC3C2=CC=CC=C2,0.0139723687805756 +Oc1ccc(cc1O)[C@@H](O)CN,0.0003942596737256 +[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@@]4(O)CC)C,0.0016531603466347 +[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C,0.0000559615467101 +O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,0.0000490518713847 +O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,0.0022351108775843 +[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@@]4(O)C)C,0.0017335564027484 +C1C=CC2=C(C=1)CCC3=C(C2=CCCNC)C=CC=C3,0.0063407269753586 +C1N([C@H](c3c(C1)cc2OCOc2c3OC)[C@@H]5c4ccc(c(c4C(O5)=O)OC)OC)C,0.0060471115463741 +[Na+].C/C(C)=C\Cc1cc(ccc1O)C(=O)N\C3=C(/[O-])c4ccc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]2O)c(C)c4OC3=O,0.0393945114022450 +C2=C(O)C=CC(C(O)C(C)NC(C)CCC1=CC=CC=C1)=C2,0.0026719455404060 +C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4,0.0008001728373329 +CN(C)[C@H]4C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]2(CO2)C[C@@H]3C)[C@@H]4O,0.0484111306988006 +O1CC3=C(C(=CCCN(C)C)C2=C1C=CC(CC(O)=O)=C2)C=CC=C3,0.0009869233544653 +C2=C(C(O)=O)C(O)=CC=C2N=NC1=CC(C(=O)O)=C(O)C=C1,0.0552542855157673 +O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,0.0057901297973397 +C1=CC=C2C(=C1)C4=C(N2C)CCC(CN3C(C)=NC=C3)C4=O,0.0013634986502727 +C1=CC=C3C(=C1)C=CC4=C(N3CCCN2CCN(CCO)CC2)C=CC=C4,0.0137553148473273 +C1([C@@H](CCCCCC)[C@H](C[C@@H](OC(=O)C(CC(C)C)NC=O)CCCCCCCCCCC)O1)=O,0.0121032450373367 +C2=CC=CC(C(OCCN(C)C)C1=CC=CC=C1)=C2C,0.0247604399592370 +[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)NC(c4c(c3ccccc3)noc4C)=O,0.2491055491599090 +C1(N(=O)=O)=C(CO)C=C2C(=C1)NC(CNC(C)C)CC2,0.2147959774727710 +[C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C,0.0010866738219624 +ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,0.0069756167317143 +[C@@]12(c3c(NC(CN1C[C@H](O2)C)=O)ccc(c3)Cl)c4ccccc4,0.0030414293160574 +[Br-].[C@H]21[C@H]3C[C@H](C[C@@H]([C@@H]1O2)[N+]3(C)CC)OC([C@@H](c4ccccc4)CO)=O,0.0000242531226623 +C2(C1=CC=CC=C1)N=C(CCN(CC)CC)ON=2,0.0135740984352855 +O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,0.0956997874699120 +CN(C)CC(C)CN2c1ccccc1S(=O)(=O)c3ccccc23,0.0020184932719413 +C(O)(C(=O)OCC#CCN(CC)CC)(C1=CC=CC=C1)C2CCCCC2,0.0009315038634752 +O[C@@]1(CCC4=O)[C@]2([C@H]4OC3=C5OC)C3=C(C=C5)C[C@H]1N(C)CC2,0.0169011240484160 +c2(C(=O)CCN[C@H]([C@@H](c1ccccc1)O)C)cc(OC)ccc2,0.0025527231461343 +O[C@@]1(CCC4=O)[C@]2([C@H]4OC3=C5O)C3=C(C=C5)C[C@H]1N(C)CC2,0.0004977814544285 +C3=CC=C(C(O)(C(=O)OCC1=NCCCN1C)C2CCCCC2)C=C3,0.0014515982561311 +C1=CC=C4C(=C1)NC(=O)C4(C2=CC=C(OC(=O)C)C=C2)C3=CC=C(OC(C)=O)C=C3,0.0020751779421489 +O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O.O,0.0670742795477107 +O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c2ccccc2)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)\C(=C3/C)C4(C)C)c7ccccc7,0.0055392507443149 +NCCC(O)(P(O)(=O)O)P(O)(=O)O,0.0063810925810516 +[Br-].[Br-].[N+]1(C)(CCCCC1)[C@@H]6[C@@H]([C@@]5([C@H]([C@H]4[C@@H]([C@]3(C[C@H]([N+]2(C)CCCCC2)[C@H](C[C@@H]3CC4)OC(=O)C)C)CC5)C6)C)OC(=O)C,0.0001364871137739 +FC(F)OC(C=C2)=CC1=C2NC(S(CC3=NC=CC(OC)=C3OC)=O)=N1,0.0017398344597437 +O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO,0.0005336739602412 +C1(OC)=C(OC)C=C3C(=C1)C(CC2=CC=C(OC)C(OC)=C2)=NC=C3,0.0294650583302081 +C1(C)OC(C)OC(C)O1,1.8916794102802900 +N1(C)C(=O)C(C)(CC)OC1=O,0.2545061264078480 +OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,0.0010192093879034 +CC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,0.0009206031705805 +C1=CC=CC(CN(C)CC#C)=C1,0.0209134570999680 +N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O,0.0568524686560158 +FC3=CC=[C@@](C=C3)[C@H]4[C@@H](CNCC4)COC2=CC1=C(C=C2)OCO1,0.0025291059470936 +C1=C(O)C=CC(C(=O)CC)=C1,0.3329460061461830 +N2C(=O)C(C1=CC=CC=C1)OC=2N,0.0106713881125959 +O[C@@H](CNC(C)(C)C)COC1=CC=CC=C1C2CCCC2,0.0045637288011366 +[H][C@@]12[C@]([H])(NC(COC3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)[C@@](C)(C)S2)=O,0.0713491699951054 +[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,0.0126527583329485 +C2=C(C(N)=N)C=CC(OCCCCCOC1=CC=C(C(=N)N)C=C1)=C2,0.0117502095796756 +C2=CC(C(C(C)CC)C(=O)OC1CCN(C)CC1)=CC=C2,0.0017276380064882 +OC1=CC([C@@]3(C)[C@@H](C)[C@@](N(C\C=C(C)/C)CC3)([H])C2)=C2C=C1,0.0087589057926428 +OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,0.0424562037564232 +C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1,0.0147167867093892 +n2(c\1c([C@@H](CN/C=N/1)O)nc2)[C@@H]3O[C@H](CO)[C@H](C3)O,0.0002486309084973 +N1(CCCCC(C)=O)C(=O)N(C)C2=C(C1=O)N(C)C=N2,0.0718630812833970 +CSC[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CCC)c34,0.0001589885074839 +C3CCCC(CC(C1CCCCC1)C2CCCCC2)N3,0.0180188037027921 +N1([C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)O)C([C@@H](N[C@H](C(=O)OCC)CCC)C)=O,0.0003609542196607 +C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(Cl)=C4,0.0009901758710775 +C1=CC=CC(CC(=O)NC(N)=O)=C1,0.2806026671844720 +CC(=O)NC1=CC=C(C=C1)OCC,0.2789934140814670 +C1=C(Cl)C=CC(C(O)(C)C(C)(C)O)=C1,0.0931581835272110 +C2(N)=NC(N)=CC=C2N=NC1=CC=CC=C1,0.0312795238609306 +C3=CC=CC=C3C2(N1CCCCC1)CCCCC2,0.0008217362382805 +C2=CC=CC(C1C(C)N(C)CCO1)=C2,0.0182987897494153 +O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(C)Oc1ccccc1)[C@H]3SC2(C)C,0.1372057930481120 +C1=CC=CC=C1CCNC(=N)NC(N)=N,0.0081360384605641 +C2(=O)CCC(CCN(CC)CC)(C1=CC=CC=C1)C(=O)N2,0.0028885031540859 +NC(=O)NNC1=CC=CC=C1,0.1653793537768680 +C1=CC=C3C(=C1)C(C2=CC=CC=C2)C4=C3CCN(C)C4,0.0095653189999451 +C1=CC=C3C(=C1)C(=O)C(C2=CC=CC=C2)C3=O,0.0149838889446348 +C2=CC=CC(C(CCN(C)C)C1=CC=CC=C1)=N2,0.0026004458620457 +C2CNC(C)C(C1=CC=CC=C1)O2,0.0070524686743446 +O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0.0093009116185179 +O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,0.0068168638530925 +C2=CC=CC(OCC(C)N(CCCl)CC1=CC=CC=C1)=C2,0.0065827068735769 +C1=CC=C3C(=C1)OC(=O)C(C(CC)C2=CC=CC=C2)=C3O,0.0014269516346159 +C2=CC=CC(C1C(=O)N(C)C(=O)C1)=C2,0.2642558918757910 +C1=CC=CC(CC(C)(C)N)=C1,0.0041880873373682 +C3=C(C)C=CC(N(CC1=NCCN1)C2=CC(O)=CC=C2)=C3,0.0005935619639238 +C1=CC=CC(CC(N)C(O)=O)=C1,0.6053666724095780 +O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,0.0324281238741361 +O[C@@H](CNC)c1cc(O)ccc1,0.0049819078398484 +O[C@H]([C@@H](C)N)c1ccccc1,0.0198405323823281 +C2=CC=CC(OCCN(C)C)=C2CC1=CC=CC=C1,0.0130406821506427 +O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,0.0198201912252049 +CCOC(=O)c1c(C)cc2c(c1C)C(=O)N\N=C2\CO,0.7238828496951370 +C3=CC=CC(C(=O)NC2=CC=C(S(=O)(=O)NC1SC=CN=1)C=C2)=C3C(=O)O,0.4957462247313810 +[C@]13([C@@H](N(C)c2c1cc(OC(=O)NC)cc2)N(C)CC3)C,0.0000606509319506 +C/1(=C(/C(=O)c2c(C\1=O)cccc2)C)C/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,0.0009252361693057 +c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC,0.0024008497087289 +C1=CC5=C(C=C1)N(C4CCN(CCCC(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3)CC4)C(=O)N5,0.0003618272930367 +C1=C(Cl)C=C3C(=C1)N(CC#C)C(=O)CN=C3C2=CC=CC=C2,0.0010785019200249 +C1C=CC(OCC(O)CNC(C)C)=C2C=1NC=C2,0.0040270488819302 +C1=CC=C3C(=C1)N(CCCN2CCC(C(N)=O)CC2)C4=C(S3)C=CC(Cl)=C4,0.0006219636357267 +O=C(C)O[C@@H]4[C@@]3(C)CC[C@]2([H])[C@@]1(C)C[C@H](N6CC[N+](C)(C)CC6)[C@@H](OC(C)=O)C[C@@]([H])1CC[C@]([H])2[C@@]([H])3C[C@@H]4N5CC[N+](C)(C)CC5.[Br-].[Br-],0.0001180019624513 +C1=C(C(O)=O)C(=O)C3=C(N1CC)N=C(N2CCNCC2)N=C3,0.0438485900930935 +C3CCC(OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2)C[N+]3(C)CC.[Br-],0.0005755506719186 +C1=CC=C3C(=C1)N(CCCN2CCC(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,0.0065031193052038 +O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c2ccccc2)[C@H]4SC3(C)C,0.7728650482176980 +C1CNCCN1,0.7743604270475850 +OC(C(=O)OCCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3,0.0039183556105107 +C1N(C(=O)CCBr)CCN(C(=O)CCBr)C1,0.0084256825589270 +C3=CC=C(C(O)(C1=CC=CC=C1)C2CCCCN2)C=C3,0.0003740199182063 +C1=CC=C3C(=C1)N(C(=O)CN2CCN(C)CC2)C4=C(NC3=O)C=CC=N4,0.0071143521696526 +C3(S(=O)(=O)N)=C(OC1=CC=CC=C1)C(N2CCCC2)=CC(C(=O)O)=C3,0.0005518760446669 +C2(Cl)=C(N1CC=CC1)C=CC(C(C)C(O)=O)=C2,0.0528388443850742 +C1=CC=C3C(=C1)CCC4=C(C3=C2CCN(C)CC2)C=CS4,0.0001692381042706 +C2=C(Cl)C=CC(OC(C)(C)C(=O)NC(=O)NCN1CCOCC1)=C2,0.1124174708216240 +O=C([C@H]2O[C@H]3C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@@](O)(C)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O3)C1=C(O)C(C(O)=C(C(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)=C4)C)=C4C=C1C[C@@]2([H])[C@H](OC)C([C@@H](O)[C@@H](C)O)=O,0.0000276460637387 +C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,0.0413351040189626 +O[C@H]3[N+]1(CCC)[C@H](C6)C2[C@H](O)[C@]46[C@](N(C)C5=C4C=CC=C5)([H])[C@H]1C[C@H]2[C@@H]3CC,0.0035992607930195 +C1=CC=CC(C=NO)=[N+]1C.[Cl-],0.1929180423905250 +NC2=NC1=C(S2)C[C@@H](NCCC)CC1,0.0004732001218206 +C1=CN=C2C(=C1)CC3=C(O2)C=CC(C(C)C(=O)O)=C3,0.0146904073050577 +C\2=1[C@H]([C@@H](OC(=O)[C@H](CC)C)C[C@@H](C=1)O)[C@@H](CC[C@H](C[C@H](CC(O)=O)O)O)[C@H](/C=C/2)C,0.0015711576350700 +O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,0.0030787314764272 +[C@]24([C@@](C(COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)=O)(CC[C@H]2[C@@H]3CCC=5[C@@]([C@H]3[C@H](C4)O)(\C=C/C(C=5)=O)C)O)C,0.0051496204435911 +[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,0.0092386057196125 +O=[C@](COC(C)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O,0.0082736886514061 +O=[C@](COC(CCC([O-])=O)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O.[Na+],0.0069015742864005 +O=[C@](COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O,0.0048617250924845 +CC(C)(C)CC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,0.0072614353541886 +CC(=O)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C)OC(=O)CCCC,0.0068434437096545 +C1=C(O)C=CC(OCC(O)CNC(C)C)=C1,0.0014781332162900 +C(C1=CC=CC=C1)(C2=CC=CC=C2)=C3CC[N+](CC)(CC)C3C.[Br-],0.0051764064982330 +C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2,0.0028918813477278 +C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,0.0381669246255930 +O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,0.0585227115429565 +C1=C(N)C=CC(C(=O)NCCN(CC)CC)=C1,0.2124718060536960 +CNNCC1=CC=C(C=C1)C(=O)NC(C)C,0.0271123209231203 +C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(Cl)=C4,0.0044659253373231 +C3=CC=CC(C(O)(CCN1CCCC1)C2CCCCC2)=C3,0.0011585040143730 +N(C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1)(CCC)CCC,0.0798421004345444 +C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC=C3,0.0587161692024199 +C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3,0.0058716169202420 +C1=CC=C2C(=C1)C(C(=O)OCC[N+](C)(C(C)C)C(C)C)C3=C(O2)C=CC=C3.[Br-],0.0027877318389307 +C1=CC=C2C(=C1)N(CC(C)N(C)C)C3=C(S2)C=CC(C(=O)CC)=C3,0.0024465290947819 +[C@@H]3(O[C@H]2[C@@H]([C@H]([C@H](O[C@H]1C[C@]([C@H]([C@@H](O1)C)OC(=O)CCC)(OC(=O)CC)C)[C@H](O2)C)N(C)C)O)[C@H]([C@@H](CC(O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]3CC=O)C)O)C)=O)O)OC,0.0241547364008109 +C2=CC=NC(N(C(C)CN1CCCCC1)C(=O)CC)=C2,0.0090780611585349 +C1(C(C)C)=CC=CC(C(C)C)=C1O,0.0140236168927367 +O=C(CC)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C,0.0191474291954580 +C1=CC2C(C=C1)=C(OCC(O)CNC(C)C)C=CC=2,0.0412580322062513 +C1CCCC(CC(C)NC)C1,0.0160999028596261 +C1(I)C(=O)C(I)=CN(CC(=O)OCCC)C=1,0.2237095526976710 +C(C1=CC=C(C=C1)O)(=O)OCCC,0.0554937416932805 +C2=CC(N1N(C)C(C)=C(C(C)C)C1=O)=CC=C2,0.1302617496966640 +C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,0.0718512105132691 +c12[C@H]([C@@H](C(=O)NNCC)[C@@H]([C@H](c1cc3c(c2)OCO3)O)CO)c4cc(c(c(c4)OC)OC)OC,0.0070178603492155 +[C@@]42([C@@]([C@@H](/C/1=C/OC(\C=C\1)=O)CC2)(CC[C@@H]5[C@]\3(CC[C@@H](/C=C/3CC[C@@H]45)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)O,0.0000785829174532 +O=C([C@H](CC1=CN=CN1)N[C@]([C@H](CC2)NC2=O)=O)N(CCC3)[C@@H]3[C@](N)=O,0.0000229866863762 +[C@@]572[C@H]([C@@]1([C@H]([C@@H]([C@H]3[C@H]([C@@H]1C2)CN4[C@H]([C@]3(O)C)CC[C@@H](C4)C)O)O)O)[C@@H]([C@@H]([C@H]6[C@@]5(CC[C@@H]([C@]6(O7)O)O)C)O)O,0.0000475618266648 +C1=CC=C2C(=C1)C(CCCNC)C3=C(C=C2)C=CC=C3,0.0037968425002147 +N1(C)C(=O)N(C)C2=C(C1=O)N(CC(C)O)C=N2,0.1678956911081940 +O[C@H]([C@H](C)NC)c1ccccc1,0.0242083564825742 +C2(C=CC1=CC=CS1)=NCCCN2C,0.0969427833029240 +NC(=O)C1=NC=CN=C1,0.2436791655125750 +C1=CC=C(OC(=O)N(C)C)C=[N+]1C.[Br-],0.0765943985750378 +C1(C)=C(O)C(CO)=C(CO)C=N1,0.0394259673725590 +C2(OC)=CC=C(CN(CCN(C)C)C1=NC=CC=C1)C=C2,0.0043800633532363 +NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,0.0050259055274507 +C3=C(Cl)C=CC(CC(=CCN1CCCC1)C2=CC=CC=C2)=C3,0.0048100297971726 +[O-]C(=O)c4cc1ccccc1c(Cc2c3ccccc3cc(C([O-])=O)c2O)c4O.CN(C)c1ccc2[n+](C)c(ccc2c1)/C=C/c4cc(C)n(c3ccccc3)c4C.CN(C)c1ccc2[n+](C)c(ccc2c1)/C=C/c4cc(C)n(c3ccccc3)c4C,0.0043425587519973 +S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4,0.0346799316101319 +N2(C([C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)=O)[C@@H](Cc3c(C2)cccc3)C(=O)O,0.0030329559165559 +C1(Cl)=C(S(N)(=O)=O)C=C2C(=C1)NC(CC)NC2=O,0.0114931182797183 +[H][C@]([C@@H](O)C1=C(C=C(OC)C=C4)C4=NC=C1)(C[C@@H]2CC3)N3C[C@@H]2C=C,0.0308245442282890 +Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5,0.0211156103315134 +N1([C@@H](C[C@H]2[C@@H]1CCC2)C(=O)O)C([C@@H](N[C@H](C(=O)OCC)CCc3ccccc3)C)=O,0.0007994994989083 +O=C(CC3=CC(OCC)=C(C(O)=O)C=C3)N[C@@H](CC(C)C)C1=C(N2CCCCC2)C=CC=C1,0.0005899434657398 +N1(C)C(=O)N(C)C3=C(C1=O)N(CCCNCC(O)C2=CC(O)=CC(O)=C2)C=N3,0.0025680156932466 +COc1cc(cc(OC)c1OC)/C=C/C(=O)O[C@@H]4C[C@@H]5CN6CC\C3=C(\Nc2cc(OC)ccc23)[C@H]6C[C@@H]5[C@H](C(=O)OC)[C@H]4OC,0.0000263109800289 +O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.0000164290289770 +C1CCC(C)=C(C=CC(C)=CC=CC(C)=CCO)C1(C)C,0.0032012388829387 +n2([C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O)nc(C(=O)N)nc2,0.8189850563891690 +O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O,0.0013285014848661 +O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(N2)=O,0.0010956651518095 +O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,0.0243031024611509 +C1C2CC3CC1CC(C(N)C)(C2)C3,0.0185720347320474 +O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,0.0049568123745889 +N1=CC(CC(O)(P(O)(O)=O)P(O)(=O)O)=CC=C1,0.0002942295731437 +O=C(N(CC)C)OC1=CC([C@H](C)N(C)C)=CC=C1,0.0007989240729724 +CN(C)CC\C2=C\Nc1ccc(cc12)Cn3cncn3,0.0018563561970331 +[Br-].C=CC[N+]1(CCCC1)[C@H]6C[C@@H]5[C@](C)(CC[C@H]2[C@H]5CC[C@H]3C[C@H](O)[C@H](C[C@]23C)N4CCOCC4)[C@H]6OC(C)=O,0.0019682513834921 +C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3,0.0026498648059971 +[C@]43(\C(=C2\C(c1c(O)cccc1[C@](C2C[C@H]3[C@@H](/C(=C(\C4=O)C(NCN5CCCC5)=O)O)N(C)C)(O)C)=O)O)O,0.0110507454400701 +O=C3NC(=O)SC3Cc2ccc(OCCN(C)c1ccccn1)cc2.OC(=O)/C=C\C(O)=O,0.0002808876522886 +C1(O)=CC=CC=C1C(=O)N,0.3157449539143620 +C2(CO)=C(O)C=CC(C(O)CNCCCCCCOCCCCC1=CC=CC=C1)=C2,0.0000033689026892 +C2=CC=CC(OC(=O)C1=C(O)C=CC=C1)=C2C(=O)O,0.2583006681738720 +[C@H]1(C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3)OC([C@H](CO)c4ccccc4)=O,0.0000010878417727 +[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],0.0127945203489930 +C#CCN(C)[C@H](C)CC1=CC=CC=C1,0.0008917092293187 +c12C(c7c([C@H](c1cc(cc2O)C(=O)O)[C@H]4c3c(c(O)cc(c3)C(=O)O)C(c5c4cccc5O[C@H]6[C@@H]([C@H]([C@H](O)[C@H](O6)CO)O)O)=O)cccc7O[C@H]8[C@@H]([C@H]([C@H](O)[C@H](O8)CO)O)O)=O,0.0193569523079004 +c23[C@H](c1cc(Cl)c(cc1)Cl)CC[C@@H](c2cccc3)NC,0.0108741944524105 +C2=C(Cl)C=CC(C1(C(N(C)C)CC(C)C)CCC1)=C2,0.0008933419723075 +N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC,0.0035189276162911 +O=C1C(C(O)=CC(O)=C2)=C2O[C@H]([C@](C=C5)=CC3=C5O[C@@H](CO)[C@H]([C@]4=CC(OC)=C(O)C=C4)O3)[C@H]1O,0.0145096906077944 +O=C(C(C)(C)CC)O[C@@H]1[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H]3OC(C[C@H](O)C3)=O)=C[C@H](C)C1,0.0015935352639559 +C3([C@@H]1CCCCN1C(=O)C([C@@]2(O[C@@H](CC[C@H]2C)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C([C@@H]([C@@H](/C(=C/[C@H](C(C[C@H](O3)[C@@H](C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)=O)C)C)O)OC)=O)C)C)OC)O)=O)=O,0.0001476746396460 +C1[C@@]([C@@H]([C@H]([C@H](O1)O[C@H]3[C@@H](C[C@@H]([C@@H](OC2O\C(CN)=C/CC2N)[C@@H]3O)N)N)O)NC)(O)C,0.0067035154441622 +O[C@@H]3[C@@H](C)[C@@]1([H])[C@@](CC3)(C)[C@]2([H])C([C@@](CC4)([H])[C@@](CC2)(C)[C@@]4([H])[C@H](C)CC/C(C(C)C)=C/C)=CC1,0.2343471346610190 +CC(C)[C@H](CC)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4C\C=C1\C[C@@H](O)CC[C@]1(C)[C@H]4CC[C@@]23C,0.2411342763451860 +CC(C)=CCOC2=CC=C(C=CC(=O)C1=CC=C(OCC=C(C)C)C=C1OCC(O)=O)C=C2,0.0110982002048728 +O=[C@@](NC2=O)[C@](N2)3C1=C(OCC3)C=CC(F)=C1,0.0176545926052629 +[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O,4.5726067371569000 +S(=O)(C)(=O)NC1=CC=C(C(O)CNC(C)C)C=C1,0.0195694141438767 +c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N,0.0169979705167342 +C3CCCN4C[C@@H]2C[C@@H](CN1CCCC[C@H]12)[C@@H]34,0.0426657018529288 +[C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O,0.2006923072201450 +Cl.Clc4ccc5Sc1ccccc1N(CCCN2CCC3(CC2)NC(=O)CS3)c5c4,0.0155443829439569 +[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,0.0791172404343046 +[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,0.0753596241482244 +[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)OC(=O)CC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,0.0741839828617427 +NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O,0.0343894269019202 +O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@H]3[C@@H](NC)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](CO)O3)[C@@H](NC(N)=N)[C@H](O)[C@H]1NC(N)=N,0.0268920341035095 +[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.4072081882025760 +[C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7,0.0020932288234021 +OC(=O)C(S)C(S)C(O)=O,0.0548793083275399 +C(O)(=O)CCC(O)=O,0.8468260957929680 +C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-],0.0030445191735514 +C3=CC=CC(N(C(=O)CC)C2(COC)CCN(CCC1SC=CC=1)CC2)=C3,0.0000646745524780 +C1C(=O)N2C1S(=O)(=O)C(C)(C)C2C(=O)O,0.2859695207082230 +C2=CC(NS(=O)(=O)C1=CC=C(N)C=C1)=NC(=O)N2CC,0.0567391192376328 +C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(OC)=N1)=C2,0.1073054864102920 +C2=C(N)C=CC(S(=O)(=O)NC1=C(OC)C(OC)=NC=N1)=C2,0.0805596744822011 +C1=C(N)C=CC(S(=O)(=O)NC(N)=N)=C1,0.0933511136087720 +C2=C(N)C=CC(S(=O)(=O)NC(=N)NC1OC(C)=C(C)N=1)=C2,0.1293058024039240 +O=S(=O)(Nc1ccc(OC)nn1)c2ccc(N)cc2,0.0891892051950357 +N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2,0.2523613187532310 +N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC=C(OC)C=N2,0.0891892051950357 +O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,0.1796427408883410 +N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NN=C(C)S2,0.2467342849311200 +C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(C)=N1)=C2,0.1131384832702500 +C2=C(N)C=CC(S(=O)(=O)NC1OC(C)=C(C)N=1)=C2,0.1245771578166630 +C4=CC=C(N3C(=O)C(CCS(=O)C1=CC=CC=C1)C(=O)N3C2=CC=CC=C2)C=C4,0.0328816027432651 +C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,0.2495284398823510 +C2=C(N)C=CC(S(=O)(=O)N(C1ON=C(C)C=1C)C(=O)C)=C2,0.2156197256812790 +[Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1O)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O,0.0059666080451404 +O=S(C1=CC=C(N)C=C1)(NC2=C(OC)N=NC(OC)=C2)=O,0.1611193281968490 +[Na+].[Na+].[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS([O-])=O)cc2,0.0111496318503059 +C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3,0.0187143713301497 +C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,0.3338415422374810 +C2CCCN(C1=CC=C(S(N)(=O)=O)C=C1)S2(=O)=O,0.0344401051442634 +C2(C(=O)NCC1CCCN1CC)=CC(S(=O)(=O)CC)=CC=C2OC,0.0564231651623969 +C1=C(CS(=O)(=O)NC)C=C2C(=C1)NC=C2CCN(C)C,0.0006770470619475 +CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]4C[C@@H]5CN6CC\C3=C(\Nc2cc(OC)ccc23)[C@H]6C[C@@H]5[C@H](C(=O)OC)[C@H]4OC,0.0000749945876406 +C1(=O)C(CC=C)(C(C)CC)C(=O)NC(=O)N1,0.0148490785143466 +NS(=O)(=O)c1cc(ccc1OC)C[C@@H](C)NCCOc2ccccc2OCC,0.0000325572054579 +C(O)(=O)C(O)C(O)C(O)=O,0.1998842803273090 +O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],0.0140353923940150 +O=S([C@](CN1C=CN=N1)(C)[C@H]([C@](O)=O)N2C3=O)([C@@]([H])2C3)=O,0.0832525561531831 +O=C1\C=C/NC(=O)N1.F\C1=C\N(C(=O)NC1=O)C2CCCO2,0.0640504567567453 +C1=CC=C6C(=C1)N=C(C2=CC5=C(C(C)=C2)N=C(CCC)N5CC4=CC=C(C3=CC=CC=C3C(O)=O)C=C4)N6C,0.0025844467991626 +CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,0.0008312720557258 +C23C(c1cc5c(cc1[C@H]([C@H]2C(=O)OC3)c4cc(c(c(c4)OC)O)OC)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8sccc8)O)O,0.0106601092984052 +C1(OC)=C(OC)C=C4C(=C1)C(N)=NC(N3CCN(C(=O)C2CCCO2)CC3)=N4,0.0008595036714745 +C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2,0.0926466364638632 +CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,0.0011097094248065 +C4=CC=CC(C(O)(C1=CC=CC=C1)C3CCN(CCCC(O)C2=CC=C(C(C)(C)C)C=C2)CC3)=C4,0.0042402217941294 +C1CC(C(C)(C)O)CCC1(O)C,0.1161004640535550 +[C@@]2\1(\C(=C/C(/C=C/1)=O)CC[C@@H]4[C@@H]2CC[C@@]3(OC(=O)CC[C@H]34)C)C,0.0138818582621658 +[C@]43(\C(=C2\C(c1c(O)cccc1[C@]([C@H]2C[C@H]3[C@@H](/C(=C(\C4=O)C(=O)N)O)N(C)C)(O)C)=O)O)O,0.0749266663690600 +N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O,0.0258297367264391 +O=C2C=1/N=C\NC=1N(C)C(=O)N2C,0.0481228214293644 +S2C(CCO)=C(C)[N+](CC1=CN=C(C)N=C1N)=C2.[Cl-],0.0055517218016913 +OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1,0.1403618303407260 +O[C@H](C1=CC=C(S(=O)(C)=O)C=C1)[C@H](NC(C(Cl)Cl)=O)COC(CN)=O.Cl,0.1111767152554870 +C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(SCC)=C4,0.0012512019045495 +S=C1C2=C(N=CN2)N=C(N)N1,0.0323580656216786 +C1(=O)C(CC)(C(C)CCC)C(=O)N=C(S)N1,0.0172073843034488 +C1=CC=C3C(=C1)N(CCCN2CCN(CCOC(C)=O)CC2)C4=C(S3)C=CC(Cl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c3ccsc3C(=C\CCN1C[C@@H](CCC1)C(O)=O)\c2sccc2C,0.0028491697466103 +C1(S(=O)(=O)C)=CC=C(OC)C(C(=O)NCCN(CC)CC)=C1,0.0203089233877379 +C2=CC=CC(C(=O)C1SC(C(C)C(=O)O)=CC=1)=C2,0.0384159889189848 +C1=C(Cl)C=C3C(=C1)SC(=O)N3CC(=O)N2CCN(CCO)CC2,0.0140512700493357 +C/14=C(/C[C@H]([C@H]2[C@H]3[C@](CC[C@H]\12)([C@@](C#C)(O)CC3)C)C)CC(CC4)=O,0.0001334631393052 +O=C2N1[C@]([C@@]([H])2NC([C@H]([C@](O)=O)C3=CSC=C3)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.7803815410215100 +C3=CC=C(CN1CC2=C(CC1)SC=C2)C(Cl)=C3,0.0158082891996479 +C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,0.0251531518952643 +[C@]1([C@H](N(C)C)\C=C/CC1)(C(=O)OCC)c2ccccc2,0.0121812918622166 +[Br-].C3C(OC)CC(=C(C1=CC=CS1)C2SC=CC=2)C[N+]3(C)C,0.0037462848093546 +C(=O)(CCCN3CCC(N1C(=S)NC2=C1C=CC=C2)CC3)C4=CC=C(F)C=C4,0.0005031334355415 +O[C@H](COc1nsnc1N2CCOCC2)CNC(C)(C)C,0.0031603598840856 +N1C(C(=O)O)CSC1,0.0750926192365664 +N1C=C(N(=O)=O)N(CCS(=O)(=O)CC)C=1C,0.1346697751524320 +C3=CC=CC(CN1CCC2=C(C1)SC(N)=C2C(=O)OCC)=C3,0.0158018873142133 +CC(S)C(=O)NCC(O)=O,0.2040505442389550 +C2C(Cl)=C(NC1=NCCN1)C3C(C=2)=NSN=3,0.0023648925085408 +N[C@@H]3C[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,0.0192507406401616 +C1(OC)=C(OC)C=C3C(=C1)C(CC)C(C)=NN=C3C2=CC=C(OC)C(OC)=C2,0.0065367536556926 +O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,0.0536288077256312 +C2=CC=CC(CC1=NCCN1)=C2,0.0124831726832230 +O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,0.1231746205537380 +C2(O)=C(O)C=C(C(=O)C1=CC=C(C)C=C1)C=C2N(=O)=O,0.0121870508083638 +C2CCCN(CC(C)C(=O)C1=CC=C(C)C=C1)C2,0.0203782264030735 +OC(C=C2)=C(C=C2C)[C@@](CCN(C(C)C)C(C)C)([H])C1=CC=CC=C1,0.0245785062683179 +[C@]32([C@H]([C@@H]1OC(C)(C)O[C@@H]1CO2)OC(O3)(C)C)COS(=O)(=O)N,0.0196545258862777 +CN(C)CCOc1ccc(cc1)/C(c2ccccc2)=C(/CCCl)c3ccccc3,0.0082027862771179 +C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1,0.0095574306871018 +[C@@]1([C@@H](CN(C)C)CCCC1)(c2cc(OC)ccc2)O,0.0253250875557000 +O=[C@](O)[C@H]2N(C([C@H](C)N[C@H]([C@@](OCC)=O)CCC3=CC=CC=C3)=O)[C@@]1([H])CCCC[C@@]([H])1C2,0.0012379883771241 +C2=CC=CC(NC(=O)C=CC1=CC=C(OC)C(OC)=C1)=C2C(O)=O,0.0152750449025220 +[C@H]1(C[C@H]1N)c2ccccc2,0.0075080520103785 +COc1cc(cc(OC)c1OC)C[C@@H]2NCCc3cc(O)c(O)cc23,0.0008685842961928 +NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,0.0131484080160276 +O[C@@H]2[C@@H](OCc1ccccc1)[C@H](O[C@H]2OCC)C(COCc3ccccc3)OCc4ccccc4,0.0277907409859896 +C(Br)(Br)(Br)CO,0.3536610389528630 +C1(S(=O)(=O)N)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(C(Cl)Cl)N2,0.0001752239069929 +C(C(Cl)(Cl)Cl)OP(O)(=O)O,0.1451717187652730 +C2=CC=C(C(O)(CC[N+](CC)(CC)CC)C1CCCCC1)C=C2.[Cl-],0.0094075864811457 +NCCNCCNCCN,0.2277173760666990 +C3=C(F)C=CC(C(=O)CCCN2CCC(O)(C1=CC(C(F)(F)F)=CC=C1)CC2)=C3,0.0003248520624685 +C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(F)(F)F)=C3,0.0070938675099862 +C3CC(C(O)(CCN1CCCCC1)C2=CC=CC=C2)CCC3,0.0008292802537359 +[C@@]153[C@@H](\C(O)=C(/C[C@@]1([C@H]2CC[C@]4([C@H]([C@@H]2CC3)CC[C@@H]4O)C)C)C#N)O5,0.0242841281852277 +C2(OC)=C(OC)C(OC)=CC(C(=O)OCC(CC)(N(C)C)C1=CC=CC=C1)=C2,0.0258084923153666 +C1=CC=C2C(=C1)N(CC(C)CN(C)C)C3=C(S2)C=CC=C3,0.0055956581445575 +CC1(C(=O)N(C)C(=O)O1)C,0.2794427910745970 +[O-]S(=O)(=O)CC12CCC(CC1=O)C2(C)C.O=C5N(Cc1ccccc1)C3C[S+]2CCCC2C3N5Cc4ccccc4,0.0001117626596765 +C2=C(OCCN(C)C)C=CC(CNC(=O)C1=CC(OC)=C(OC)C(OC)=C1)=C2,0.0429905547949116 +C2(OC)=C(OC)C=C(CC1=C(N)N=C(N)N=C1)C=C2OC,0.0183591975273984 +C2OCCN(C(=O)C1=CC(OC)=C(OC)C(OC)=C1)C2,0.1777434235288780 +C2=C(CNC1=CC(OC)=C(OC)C(OC)=C1)C(C)=C3C(=C2)N=C(N)N=C3N,0.0033024954250964 +N1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,0.0113098412872651 +C1(=O)C=C(C)C2=C(O1)C(C)=C3C(=C2)C=C(C)O3,0.0007316754298308 +C2=CC=CC(CN(CCN(C)C)C1=NC=CC=C1)=C2,0.0391607015780666 +C3=CC=NC(C(=CCN1CCCC1)C2=CC=C(C)C=C2)=C3,0.0005998748524559 +C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4,0.0226480098401073 +OCCN(CCO)CCO,0.0670294299415101 +[C@@]14(C[C@@H]([C@@H]([C@@H](C)[C@@H]([C@H](C(O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C1=O)C)C)C)=O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC)O[C@@H]3O[C@@H](C[C@@H]([C@H]3OC(=O)C)N(C)C)C)C)OC4,0.0409106790877877 +O=[N+]([O-])OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O,0.0009395424491613 +NC(CO)(CO)CO,2.4765757213026800 +[Cl-].OC(c1ccccc1)(c2ccccc2)C(=O)O[C@@H]3C[C@@H]5CC[C@H](C3)[N+]45CCCC4,0.0004673294644685 +C2(C(=O)NC1CNCCC1)=CC(OC)=C(OC)C(OC)=C2,0.0169868010517412 +O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,0.4896555371227450 +[Cl-].[Cl-].Oc7ccc1cc7Oc6cc5c(CC[NH+](C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3O)cc4)cc6OC,0.0009785149511363 +CCCCNC(=O)OCC(C)(COC(N)=O)CCC,0.1822446076918740 +[Na+].Ic1c(NC(=O)CCC)c(I)cc(I)c1CC(CC)C([O-])=O,0.0754143763571948 +Oc1ccc(C[C@H](N)C(O)=O)cc1,0.5519112853384660 +[C@@]43([C@H]([C@H]2[C@@H]([C@@]1([C@@H](C[C@@H](CC1)O)C[C@@H]2O)C)CC3)CC[C@@H]4[C@@H](CCC(=O)O)C)C,0.0254730342459472 +CC(C)[C@H](N)C(=O)OCCOCn2cnc1c2\N=C(\N)NC1=O,0.1541612594604910 +C(=O)(O)C(CCC)CCC,0.2891588321034260 +CCCC(C(N)=O)CCC,0.2324985819681080 +OC(=O)[C@@H](C(C)C)N(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)C(=O)CCCC,0.0122382787827555 +[C@@]54([C@H]([C@H]3[C@@H]([C@]2(CC(N1CCCCC1)[C@H](C[C@@H]2CC3)OC(=O)C)C)CC4)CC(C5OC(=O)C)[N+]6(C)CCCCC6)C.[Br-],0.0001568058325748 +C(C1(O)CCCCC1)(C2C=CC(OC)=CC=2)CN(C)C,0.0225304971006314 +C1(=O)C(CC)(C(C)=CCC)C(=O)NC(=O)N1,0.0148490785143466 +O[C@@H]([C@](O)(C(N)=O)[C@@]([H])3N(C)C5=C4C=C([C@@]6([C@](OC)=O)C[C@H](C9)C[C@](CC)(O)CN9CCC7=C6NC8=C7C=CC=C8)C(OC)=C5)[C@]1(CC)C=CCN2[C@@]([H])1[C@]34CC2,0.0001432501143017 +n\24c1c(CCN3[C@H]1[C@](/C=C/2C(=O)OCC)(CCC3)CC)c5c4cccc5,0.0014267206050756 +C1(/NC(C(NC(C(NC(C(CNC(C(NC1=O)[C@@H]2NC(=N)N[C@H](C2)O)=O)NC(CC(CCCN)N)=O)=O)CO)=O)CO)=O)=C/NC(=O)N,0.0972742756267621 +C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O,0.0005416311660411 +OC(=O)c1cccnc1.OCCN(C)CC(O)Cn2cnc1N(C)C(=O)N(C)C(=O)c12,0.0575445059567080 +C2(S(N)(=O)=O)=C(Cl)C=C(O)C(C(=O)NC1=C(C)C=CC=C1C)=C2,0.0018798867896663 +C1([C@@H]([C@H]([C@@H](CO1)O)O)O)O,2.7775946030737400 +C5=CC=CC(C)=C5S(=O)(=O)NC(=O)C4=CC=C(CC1=CN(C)C3=C1C=C(NC(=O)OC2CCCC2)C=C3)C(OC)=C4,0.0011586394147728 +N\1(C(\N=C(/C=C/1)N)=O)[C@@H]2O[C@@H](CC2)CO,0.0001775418549005 +C3=CC(C1=CC=NC2N1N=CC=2C#N)=CC(N(CC)C(=O)C)=C3,0.0016375515460288 +O[C@@H]([C@@H]1O\C(=C/[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)CO,0.0010020769775673 +Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12,0.0000015508877281 +C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,0.0374193659438118 +C1(C(C)N(O)C(=O)N)SC2=C(C=1)C=CC=C2,0.1692833785982980 +C1=CC=C5C(=C1)SN=C5N4CCN(CCC2=C(Cl)C=C3C(=C2)CC(=O)N3)CC4,0.0064658986567495 +C2=C(Cl)C=CC(C(=O)C1N(C)C(CC(O)=O)=CC=1C)=C2,0.0342783227040825 +O=C1C(C(O)=C(C[C@](/C(C)=N/NC(C6=CC=CC=C6)=O)(O)C5)C([C@H]5O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)=C3O)=C3C(C2=C1C=CC=C2OC)=O.Cl,0.0102621736134008 +C1(Cl)=CC=C2C(=C1)C(OCCN(C)C)=CC3=C(S2)C=CC=C3,0.0225999173988086 |