diff options
Diffstat (limited to 'test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv')
| -rw-r--r-- | test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv | 581 |
1 files changed, 581 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 |