diff options
Diffstat (limited to 'data/training.csv~')
-rw-r--r-- | data/training.csv~ | 999 |
1 files changed, 0 insertions, 999 deletions
diff --git a/data/training.csv~ b/data/training.csv~ deleted file mode 100644 index b788ab5..0000000 --- a/data/training.csv~ +++ /dev/null @@ -1,999 +0,0 @@ -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 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-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 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta, swiss" -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,swiss -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,mazzatorta -Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,mazzatorta -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,swiss -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,mazzatorta -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.0050052,mazzatorta -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,mazzatorta -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta -COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.0052523,mazzatorta -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0053981,swiss -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0054934,swiss -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,"mazzatorta, swiss" -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,"mazzatorta, swiss" -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.0056725,swiss -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0056891,swiss -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0059382,swiss -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0060387,swiss -ClC([N+](=O)[O-])(Cl)Cl,0.0060836,swiss -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,mazzatorta -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,mazzatorta -COP(=O)(SC)N,0.0063771,mazzatorta -CCP(=S)(Sc1ccccc1)OCC,0.0064142,mazzatorta -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 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0092673,swiss -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta -CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,swiss -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.0094369,swiss -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0094982,swiss -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,swiss -COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0098862,swiss -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,swiss -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,swiss -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,swiss -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta -c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta -OCC(CCl)O,0.0099512,swiss -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta -CCCSP(=O)(SCCC)OCC,0.010069,swiss -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,mazzatorta -COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta, swiss" 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-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,mazzatorta -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,swiss -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,swiss -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,mazzatorta -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,swiss -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028228,swiss -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,mazzatorta -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta, swiss" -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta -CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.028877,swiss -N#Cc1cc(Br)c(c(c1)Br)O,0.02889,swiss -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss" 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-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,mazzatorta -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,swiss -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.056322,swiss -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056423,mazzatorta -CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,mazzatorta -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,mazzatorta -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss" -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,swiss -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,mazzatorta -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.058461,swiss -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,swiss -Nc1ncn[nH]1,0.059467,mazzatorta -Nc1n[nH]cn1,0.059467,swiss -NC#N,0.059467,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss -CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta -C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06135,swiss -CNC(=O)ON=C(SC)C,0.061648,mazzatorta -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.061745,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,swiss -CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,mazzatorta -CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,mazzatorta -Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,swiss -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.063366,swiss -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss" -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,swiss -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,mazzatorta -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss" -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,mazzatorta 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