diff options
Diffstat (limited to 'data/training.csv~')
| -rw-r--r-- | data/training.csv~ | 999 |
1 files changed, 999 insertions, 0 deletions
diff --git a/data/training.csv~ b/data/training.csv~ new file mode 100644 index 0000000..b788ab5 --- /dev/null +++ b/data/training.csv~ @@ -0,0 +1,999 @@ +SMILES,LOAEL,Dataset +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013497,swiss +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,swiss +CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,"mazzatorta, swiss" +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00032816,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss +CCSCCSP(=S)(OCC)OCC,0.00036443,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00051372,mazzatorta +CNC(=O)ON=CC(SC)(C)C,0.00052559,mazzatorta +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,swiss +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00061009,mazzatorta +CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta, swiss" +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00065632,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00065889,mazzatorta +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00066967,mazzatorta +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.00070525,mazzatorta +COP(=O)(SC)N,0.00070857,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00071858,swiss +CCSCCSP(=S)(OCC)OCC,0.00080174,mazzatorta +CCOP(=O)(SC(CC)C)SC(CC)C,0.00082103,swiss +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.00087238,swiss +CCS(=O)CCSP(=O)(OC)OC,0.00089328,swiss +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,mazzatorta +OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.00099183,swiss +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0010179,mazzatorta +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.001111,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta +COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,swiss +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,swiss +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012167,swiss +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012202,mazzatorta +ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,mazzatorta +CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,swiss +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,swiss +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442,mazzatorta +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,mazzatorta +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0015164,swiss +CCSCCSP(=O)(OC)OC,0.0015199,swiss +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,mazzatorta +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,mazzatorta +COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,swiss +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,swiss +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,mazzatorta +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,mazzatorta +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0018996,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,swiss +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,mazzatorta +COP(=O)(SC)N,0.0020549,"mazzatorta, swiss" +CCCSP(=O)(SCCC)OCC,0.0020632,swiss +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,swiss +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021169,swiss +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta +S=C1NCCN1,0.0022514,mazzatorta +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,mazzatorta +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,swiss +S=C1NCCN1,0.0024472,mazzatorta +OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0024796,swiss +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,"mazzatorta, swiss" +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0025963,swiss +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,mazzatorta +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027775,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,"mazzatorta, swiss" +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta +C1CCN2C(C1)C1CCCCN1CC2,0.0029334,mazzatorta +C1CCN2C(C1)C1CCCCN1CC2,0.0029848,mazzatorta +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0031005,swiss +Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,swiss +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,swiss +CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,swiss +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,swiss +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038991,swiss +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,swiss +CCCCSP(=O)(SCCCC)SCCCC,0.0039744,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta 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+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,mazzatorta +O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.0067532,mazzatorta +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,"mazzatorta, swiss" +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777,swiss +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,swiss +CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,swiss +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,"mazzatorta, swiss" +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.0072932,swiss +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,swiss +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,mazzatorta +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,mazzatorta +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,swiss +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta +CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.0081749,swiss +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0082134,swiss +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0083854,swiss +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0085086,swiss +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0085834,swiss +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,mazzatorta +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,mazzatorta +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,swiss +CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,swiss 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+Cc1cccc2c1n1cnnc1s2,0.13739,swiss +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta +CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,mazzatorta +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,mazzatorta +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,swiss +ClC(=C)Cl,0.14441,mazzatorta +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.14524,swiss +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta +CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,swiss +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,mazzatorta +c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss" +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta 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