diff options
Diffstat (limited to 'paper/data/test.csv')
| -rw-r--r-- | paper/data/test.csv | 710 |
1 files changed, 355 insertions, 355 deletions
diff --git a/paper/data/test.csv b/paper/data/test.csv index 59fd538..390bc2f 100644 --- a/paper/data/test.csv +++ b/paper/data/test.csv @@ -1,392 +1,392 @@ SMILES,LOAEL,Dataset -O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss" -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss" -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss" +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss 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+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss" -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,"mazzatorta, swiss" -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta -CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta -CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,"mazzatorta, swiss" -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,swiss -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta 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-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss" -OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss" -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,swiss -OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss" -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,swiss -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,"mazzatorta, swiss" -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,swiss -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,swiss -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss -CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta 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+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss +OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta +OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss" +CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta +CN1CN(C)CSC1=S,0.022184384932566064,swiss +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss" -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,"mazzatorta, swiss" -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta +OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss" +CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss" +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss" +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss" +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss" 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+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,swiss -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss" -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss -Cc1cccc2c1n1cnnc1s2,0.16381576159162972,mazzatorta -Cc1cccc2c1n1cnnc1s2,0.1373938645607217,swiss -CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta -CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,swiss -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,swiss -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss" -O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss" -O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss" -c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss" -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss" +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss -N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta -N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss -Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss" -Oc1ccccc1c1ccccc1,1.1750384237564568,swiss -Oc1ccccc1c1ccccc1,3.119727015073393,swiss -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss" +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss" N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss" N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss -CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta -CN1CN(C)CSC1=S,0.022184384932566064,swiss -CN1CN(C)CSC1=S,0.03266034652463028,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss" -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss +CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss +CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss" +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss" +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss" +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss +ClCCP(=O)(O)O,0.08304843107672291,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta +Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss" -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta -CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,"mazzatorta, swiss" -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss" +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,"mazzatorta, swiss" +OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss 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CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss" +c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta +CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta +COP(=O)(NC(=O)C)SC,0.1910836440808347,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss" +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss +CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,swiss +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss" +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss 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CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss" -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta -CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss 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-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,swiss -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,swiss +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,"mazzatorta, swiss" 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+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,"mazzatorta, swiss" +COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss" +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss" +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss +O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss" +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss" +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss +ClCCP(=O)(O)O,0.9066120392542251,swiss +Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,swiss +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,"mazzatorta, swiss" +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss +ClCCP(=O)(O)O,1.0381053884590363,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,"mazzatorta, swiss" -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss" -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss" -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,swiss -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,swiss -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,swiss -CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta -CCCSP(=O)(SCCC)OCC,0.002063225311384027,swiss -CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss -OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta +Oc1ccccc1c1ccccc1,1.1750384237564568,swiss OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss -CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta -CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,"mazzatorta, swiss" -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss -COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,swiss +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta +OC(=O)CNCP(=O)(O)O,1.7743806406081915,"mazzatorta, swiss" +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,swiss +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss" +CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta +ClCCP(=O)(O)O,3.0866333550182015,mazzatorta +Oc1ccccc1c1ccccc1,3.119727015073393,swiss +OC(=O)CNCP(=O)(O)O,3.3121771958019575,swiss +CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta +OC(=O)CNCP(=O)(O)O,5.559726007239,swiss +Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss" +OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta +OC(=O)CNCP(=O)(O)O,7.180326992327815,swiss |