diff options
Diffstat (limited to 'test/data/EPAFHM.medi_log10.csv')
| -rw-r--r-- | test/data/EPAFHM.medi_log10.csv | 10 |
1 files changed, 1 insertions, 9 deletions
diff --git a/test/data/EPAFHM.medi_log10.csv b/test/data/EPAFHM.medi_log10.csv index 51c7a65..f67173b 100644 --- a/test/data/EPAFHM.medi_log10.csv +++ b/test/data/EPAFHM.medi_log10.csv @@ -1,18 +1,13 @@ -STRUCTURE_SMILES,"" +STRUCTURE_SMILES,-log10(LC50_mmol) C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803 C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933 -CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1,"" C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569 CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374 CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897 C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278 CCCSCCSCCC,1.3746875490383261 -CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1,"" -OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO,"" CCCSCCCCSCCC,1.8386319977650252 CCCSCCCCSCCC,1.7328282715969863 -C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3,"" -C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3,"" ClCCOC(=O)NC1CCCCC1,0.7695510786217261 O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157 OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802 @@ -34,7 +29,6 @@ O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.3615107430453628 CCO,-2.503790683057181 C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.275724130399211 C1(O)=CC=CC=C1C(=O)N,0.13312218566250114 -O=C1NC(=O)NC=C1,"" CCCCCC=O,0.7569619513137056 O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8181564120552274 C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091004 @@ -85,10 +79,8 @@ ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.374687549038326 C1=CC=C2C=CC=C3C2=C1CC3,1.9507819773298183 CC1=CNC2=C1C=CC=C2,1.1713401034646802 C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962 -O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,"" CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383 C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681 -CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,"" O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,3.694648630553376 C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.7328282715969863 Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.462180904926726 |