diff options
Diffstat (limited to 'data/test.csv~')
| -rw-r--r-- | data/test.csv~ | 376 |
1 files changed, 376 insertions, 0 deletions
diff --git a/data/test.csv~ b/data/test.csv~ new file mode 100644 index 0000000..fc1cdce --- /dev/null +++ b/data/test.csv~ @@ -0,0 +1,376 @@ +SMILES,LOAEL,Dataset +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 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,"mazzatorta, swiss" +CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss +CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta, swiss" +COP(=O)(SC)N,0.00070857,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00071858,swiss +CCOP(=O)(SC(CC)C)SC(CC)C,0.00082103,swiss +CNC(=O)CSP(=S)(OC)OC,0.00087238,swiss +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0015164,swiss +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta +COP(=O)(SC)N,0.0020549,"mazzatorta, swiss" +CCCSP(=O)(SCCC)OCC,0.0020632,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 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,"mazzatorta, swiss" +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,"mazzatorta, swiss" +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0031005,swiss +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,swiss +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038991,swiss +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta, swiss" +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta +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" +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta +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 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta +COP(=O)(SC)N,0.0063771,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 +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 +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 +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 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,swiss +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0085086,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0092673,swiss +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.0094369,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 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta +CCCSP(=O)(SCCC)OCC,0.010069,swiss +COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta, swiss" +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010689,swiss +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,"mazzatorta, swiss" +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01087,swiss +CCCSP(=O)(SCCC)OCC,0.011141,mazzatorta +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011396,swiss +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,swiss +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.01241,swiss +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012606,swiss +CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01354,mazzatorta +COP(=O)(NC(=O)C)SC,0.013649,"mazzatorta, swiss" +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013754,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013816,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.014357,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.014373,swiss +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,swiss +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,"mazzatorta, swiss" +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,swiss +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016681,swiss +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,swiss +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,"mazzatorta, swiss" +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.018603,swiss +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.01911,swiss +OC(=O)C(CCP(=O)(O)C)N,0.019323,mazzatorta +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,mazzatorta +OC(=O)COc1ccc(cc1C)Cl,0.019938,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,"mazzatorta, swiss" +CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta +CN1CN(C)CSC1=S,0.022184,swiss +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1Cl)Cl,0.022621,"mazzatorta, swiss" +CN(C(=S)SSC(=S)N(C)C)C,0.022751,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,mazzatorta +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,"mazzatorta, swiss" +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta, swiss" +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.027032,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,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 +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 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss" +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.029462,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta, swiss" +CN(C(=S)SSC(=S)N(C)C)C,0.030362,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.031381,swiss +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss +CN1CN(C)CSC1=S,0.03266,swiss +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss" +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss" +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss" +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 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss" +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,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 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss +CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta +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" +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 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta +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 +CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss" +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss +ClCCP(=O)(O)O,0.083048,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta +Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss" +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss" +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss +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 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss +c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss" +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss" +Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss" +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss" +c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta +CN1CN(C)CSC1=S,0.18487,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta +COP(=O)(NC(=O)C)SC,0.19108,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss" +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss +CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss" +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss +CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss" +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss" +CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss" +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss" +COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss" +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta, swiss" +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss +O=Cc1ccco1,0.62445,"mazzatorta, swiss" +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss" +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss +ClCCP(=O)(O)O,0.90661,swiss +Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss" +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss +ClCCP(=O)(O)O,1.0381,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss" +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta +Oc1ccccc1c1ccccc1,1.175,swiss +OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss +COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta +OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss" +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss" +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta +ClCCP(=O)(O)O,3.0866,mazzatorta +Oc1ccccc1c1ccccc1,3.1197,swiss +OC(=O)CNCP(=O)(O)O,3.3122,swiss +CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta +OC(=O)CNCP(=O)(O)O,5.5597,swiss +Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss" +OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta +OC(=O)CNCP(=O)(O)O,7.1803,swiss |