lazar 0.0.7 → 0.0.9

data/test/data/loael.csv

@@ -0,0 +1,568 @@
+SMILES,LOAEL,Dataset
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,mazzatorta
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
+CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,mazzatorta
+CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,mazzatorta
+CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006100854842019096,mazzatorta
+CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
+OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000656324187604546,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006588923229380624,mazzatorta
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0006696708996117783,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,mazzatorta
+COP(=O)(SC)N,0.000708570686799144,mazzatorta
+CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,mazzatorta
+c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,mazzatorta
+CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,mazzatorta
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.001017899767409903,mazzatorta
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,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,0.0011109849279118543,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,mazzatorta
+ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831252531881078,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,mazzatorta
+CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,mazzatorta
+CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,mazzatorta
+COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
+ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,mazzatorta
+CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,mazzatorta
+CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,mazzatorta
+COP(=O)(SC)N,0.002054854991717517,mazzatorta
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
+S=C1NCCN1,0.0022514113902230405,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,0.002290749011702154,mazzatorta
+S=C1NCCN1,0.0024471862937206963,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,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,0.0027774623197796356,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,mazzatorta
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,mazzatorta
+c1ccn2c(c1)c1ccccn1CC2,0.002933359023382885,mazzatorta
+c1ccn2c(c1)c1ccccn1CC2,0.002984821462389602,mazzatorta
+CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,mazzatorta
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,mazzatorta
+Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,mazzatorta
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,mazzatorta
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
+COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.005252325112411575,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,mazzatorta
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,mazzatorta
+COP(=O)(SC)N,0.006377136181192296,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,mazzatorta
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.006753217705640206,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
+Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,mazzatorta
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,mazzatorta
+CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,mazzatorta
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
+FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
+CCSC(=O)N1CCCCCC1,0.010677920910561842,mazzatorta
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,mazzatorta
+S=C1NCCN1,0.012235931468603481,mazzatorta
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,mazzatorta
+Cn1ccc(cc1)c1ccn(cc1)C,0.012988179839533329,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013648831720059621,mazzatorta
+CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
+CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
+Cn1ccc(cc1)c1ccn(cc1)C,0.019100264469901956,mazzatorta
+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
+CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,mazzatorta
+ClC=C,0.020800592400871575,mazzatorta
+Clc1cccc(c1)c1ccccc1,0.021202965065040626,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,mazzatorta
+OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,mazzatorta
+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
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,mazzatorta
+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
+CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,mazzatorta
+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
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,mazzatorta
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.02848365588181601,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,mazzatorta
+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
+Nc1ncn[nH]1,0.029733601205328832,mazzatorta
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,mazzatorta
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,mazzatorta
+Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,mazzatorta
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,mazzatorta
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.03269690443692089,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,mazzatorta
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034377949341570596,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764112883573416,mazzatorta
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,mazzatorta
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,mazzatorta
+CC(Cc1ccccc1)N,0.036980547196719206,mazzatorta
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.0375078950368263,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546481605565646,mazzatorta
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.03773457509937652,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
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.03914162418169542,mazzatorta
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039841737145637234,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041042640567373466,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
+[O-][As](=O)([O-])[O-],0.044990181342823746,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.04563372244789605,mazzatorta
+ClCC=CCl,0.045958425107502164,mazzatorta
+CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003238627999404,mazzatorta
+Nc1ccc(cc1)Cl,0.047032433723070206,mazzatorta
+CCCN(C(=O)SCC)CCC,0.047538995974292175,mazzatorta
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
+[O-][Br](=O)=O,0.047692690196102956,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
+Cc1cccc(c1O)C,0.04911414454620167,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,mazzatorta
+CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,mazzatorta
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)C,0.05174850433885335,mazzatorta
+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
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta
+O=N(=O)c1ccc(c(c1)N)C,0.05257947683683445,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,mazzatorta
+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
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,mazzatorta
+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
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05583516191627437,mazzatorta
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056422615793681234,mazzatorta
+CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056495719658295813,mazzatorta
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056582904287311254,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
+CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,mazzatorta
+Nc1ncn[nH]1,0.059467202410657664,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
+CNC(=O)ON=C(SC)C,0.061648442359631114,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,mazzatorta
+CCNc1nc(SC)nc(n1)NC(C)(C)C,0.06214876624755196,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,mazzatorta
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.06453419527613821,mazzatorta
+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,0.06559798797851273,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
+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
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,mazzatorta
+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
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,mazzatorta
+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.07591497971688389,mazzatorta
+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
+CCSC(=O)N1CCCCCC1,0.07907000434271044,mazzatorta
+CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.08001387248515598,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.08101639130242413,mazzatorta
+ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,mazzatorta
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,mazzatorta
+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
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603044408485085,mazzatorta
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08894826507859208,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
+COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959030532555236,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.09027148189044054,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.09163218547527233,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,mazzatorta
+Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,mazzatorta
+IC(=C(I)I)I,0.09404873168890004,mazzatorta
+Nc1ccc(cc1)Cl,0.09798423692306293,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,mazzatorta
+NC(=N)NCCCCCCCCCCCCOC(=O)C,0.10160268068512719,mazzatorta
+OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172294366080416,mazzatorta
+[O-][N+](=O)c1cnc(n1C)C,0.10628650675790867,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642121227099519,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10827828411229923,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10827828411229923,mazzatorta
+ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta
+Oc1ccc(c(c1)C)C,0.1145996706078039,mazzatorta
+N#Cc1c(N)nc(nc1N)NC1CC1,0.11566455596376966,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.1185590456888386,mazzatorta
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.1185642260256668,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193036069506878,mazzatorta
+COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937399144446861,mazzatorta
+CCCCc1c(=O)nc([nH]c1C)NCC,0.1194525860672606,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,mazzatorta
+CNC(=O)ON=C(SC)C,0.12329688471926223,mazzatorta
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,mazzatorta
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,mazzatorta
+CCCN(C(=O)SCC)CCC,0.13205276659525605,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
+OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13506940531624406,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
+O=C(Nc1cnns1)Nc1ccccc1,0.13620822278144273,mazzatorta
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.1366262742927664,mazzatorta
+ClC(Br)Br,0.13683526627950768,mazzatorta
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.1372145060102149,mazzatorta
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta
+CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13990757146198934,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,mazzatorta
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,mazzatorta
+ClC(=C)Cl,0.14441434207714035,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta
+CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.14773454395291782,mazzatorta
+COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816176662421726,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
+CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15245767876475944,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
+CCNC(=O)NC(=O)C(=NOC)C#N,0.15289185096526225,mazzatorta
+Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327033840680634,mazzatorta
+COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15431812608561873,mazzatorta
+COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,mazzatorta
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta
+CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.1603572605822803,mazzatorta
+Cc1cccc2c1n1cnnc1s2,0.16381576159162972,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,mazzatorta
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,mazzatorta
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,mazzatorta
+COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1734054330003024,mazzatorta
+CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1751969016077557,mazzatorta
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563456769307506,mazzatorta
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
+COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17965983350851364,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
+CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
+O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.1866762157041476,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
+OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19506513302817866,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.1970361896096669,mazzatorta
+O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19816672003956992,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,mazzatorta
+Nc1ccc(c(c1)N)O,0.2013846888993215,mazzatorta
+C=Cc1ccccc1,0.20163396483810905,mazzatorta
+O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,mazzatorta
+ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,mazzatorta
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,mazzatorta
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,mazzatorta
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,mazzatorta
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,mazzatorta
+CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24800936112986982,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,mazzatorta
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.2732525485855328,mazzatorta
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27784628232227476,mazzatorta
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,mazzatorta
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2989300503468667,mazzatorta
+CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,mazzatorta
+CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta
+OC(=O)CCl,0.317470328693963,mazzatorta
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,mazzatorta
+CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33750750616693714,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563108073944815,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.3497269961122948,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35125671098854394,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
+N=C(NC(=N)N)NCCc1ccccc1,0.35564719019232227,mazzatorta
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36163948246786254,mazzatorta
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
+NCCNc1cccc2c1cccc2,0.4241543329029509,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,mazzatorta
+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
+CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,mazzatorta
+Cc1cc(N)c(cc1C)C,0.46595489467866197,mazzatorta
+CC(C#C)(CC)O,0.4687038301254292,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919094173712006,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
+Cn1n(C)c(cc1c1ccccc1)c1ccccc1,0.49533572071941767,mazzatorta
+OC(=O)C(Oc1cccc(c1)Cl)C,0.4984573741185779,mazzatorta
+COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.4994850207500349,mazzatorta
+ClC(Cl)Cl,0.502606685808163,mazzatorta
+CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,mazzatorta
+COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,mazzatorta
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,mazzatorta
+O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.5295750507618869,mazzatorta
+COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,mazzatorta
+CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,mazzatorta
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5482080783455129,mazzatorta
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
+Nc1ccc(c(c1)N(=O)=O)N,0.5681125108300529,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5690227874227859,mazzatorta
+ClCCl,0.5887022388817106,mazzatorta
+NC1CCCCC1,0.5898716318329822,mazzatorta
+COc1cc(Cl)c(cc1Cl)OC,0.6037074787089276,mazzatorta
+NC1CCCCC1,0.6049965454697254,mazzatorta
+OC(=O)C1C2CCC(C1C(=O)O)O2,0.6177415369409439,mazzatorta
+ClCCl,0.6190792744080069,mazzatorta
+O=Cc1ccco1,0.624453213155231,mazzatorta
+CN(C(=O)Nc1ccc(cc1)Cl)C,0.6292491939569526,mazzatorta
+ClC(C(Cl)Cl)Cl,0.6434343954290421,mazzatorta
+COC(=O)c1ccc(cc1)C(=O)OC,0.6437193589585136,mazzatorta
+Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.6459733503975151,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta
+CCCCOCC(OCC(O)C)C,0.6726932978936081,mazzatorta
+CC1OC(C)OC(C1)OC(=O)C,0.7175892491582392,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.7529208210920754,mazzatorta
+O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.7543614918373561,mazzatorta
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,mazzatorta
+ClC(Br)Cl,0.7935120501519148,mazzatorta
+OC(C(Cl)(Cl)Cl)O,0.8161882413029702,mazzatorta
+Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.8431459792705229,mazzatorta
+CCOC(=O)C1OC1(C)c1ccccc1,0.8485352051922984,mazzatorta
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,mazzatorta
+OCCn1c(C)ncc1[N+](=O)[O-],0.8764039114257128,mazzatorta
+COP(=O)OC,0.9086866261501474,mazzatorta
+OCCNc1ccc(cc1OCCO)N(=O)=O,0.9453881078267568,mazzatorta
+O=N(=O)c1cccc2c1cccc2,0.952831491808421,mazzatorta
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,mazzatorta
+Oc1cccc2c1nccc2,0.9851335765350275,mazzatorta
+CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.9949124950582696,mazzatorta
+CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.009963174498295,mazzatorta
+ClCCP(=O)(O)O,1.0381053884590363,mazzatorta
+ClCC[N+](C)(C)C,1.0602168942789227,mazzatorta
+Clc1ccccc1,1.0661274430976688,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta
+O=C1CCCCCN1,1.10465364954589,mazzatorta
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,mazzatorta
+COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.119409718240544,mazzatorta
+ClC#N,1.1387594679715767,mazzatorta
+C#N,1.1470716002092851,mazzatorta
+BrC#N,1.1517974649126617,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta
+Oc1ccc(cc1Cl)C(C)(C)C,1.1697007223226876,mazzatorta
+CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1807966969350603,mazzatorta
+CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1967534090558043,mazzatorta
+OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093346835379808,mazzatorta
+FC(Cl)(Cl)F,1.2405561628307704,mazzatorta
+CC1=CC(=O)CC(C1)(C)C,1.295160023171064,mazzatorta
+C[N]1(C)CCCCC1,1.3133857473480115,mazzatorta
+OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3277652171188237,mazzatorta
+Oc1ccc(c(c1)C(C)(C)C)O,1.3536524792656537,mazzatorta
+OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097112541302337,mazzatorta
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.504675539130048,mazzatorta
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta
+Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.531109972815908,mazzatorta
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta
+c1ccc(cc1)c1ccccc1,1.6211890708511503,mazzatorta
+NCC(c1ccc(cc1)O)O,1.6320834707547616,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta
+ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.743505808935165,mazzatorta
+OC(=O)CNCP(=O)(O)O,1.7743806406081915,mazzatorta
+COc1ccc(c(c1)OC)N,1.8018201517132568,mazzatorta
+CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.913681483026602,mazzatorta
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,mazzatorta
+Clc1ccc(cc1)Cl,2.0407891160090657,mazzatorta
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556100397968727,mazzatorta
+c1ccc(cc1)c1ccccc1OCC1CO1,2.209744922072461,mazzatorta
+ClCC[N](C)(C)C,2.2427665071284903,mazzatorta
+CC=Cc1ccc(cc1)OC,2.3211612715861247,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta
+COC(=O)c1ccccc1O,2.366127776683809,mazzatorta
+CCOC(=O)C=C,2.477130986890983,mazzatorta
+FC(Cl)(Cl)Cl,2.540618964665013,mazzatorta
+C=O,2.73096831477274,mazzatorta
+C=Cc1ccccc1,2.736460951374337,mazzatorta
+CCc1ccccc1,2.741016342485753,mazzatorta
+CC(c1ccccc1)C,2.7539366734341955,mazzatorta
+CC(=C)C(=O)O,2.8807316686731115,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.982590173767195,mazzatorta
+ClCCP(=O)(O)O,3.0866333550182015,mazzatorta
+Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.127347059508829,mazzatorta
+CCCOC(=O)NCCCN(C)C,3.611885866531256,mazzatorta
+CCOP(=O)O,3.6347465046005896,mazzatorta
+Oc1ccccc1,3.655248831064175,mazzatorta
+CC1CCC(C(C1)O)C(C)C,3.7948308388559964,mazzatorta
+C=Cc1ccccc1,3.8406469492973154,mazzatorta
+CCc1ccccc1,3.843074459567654,mazzatorta
+CC(c1ccccc1)C,3.8438632722857955,mazzatorta
+COc1ccc(cc1)N,3.8488877932280037,mazzatorta
+OCCO,4.027850816139244,mazzatorta
+CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.047856676081442,mazzatorta
+CCCOC(=O)c1cc(O)c(c(c1)O)O,4.071644352421931,mazzatorta
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.230630449818821,mazzatorta
+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.308389780762046,mazzatorta
+O=c1ccc(=O)[nH][nH]1,4.460830164062196,mazzatorta
+S=c1sc2c([nH]1)cccc2,4.484270077422418,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta
+Oc1ccccc1c1ccccc1,5.875192118782284,mazzatorta
+OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta
+CCOc1ccc(cc1N)NC(=O)C,6.1010029534002825,mazzatorta
+Nc1ccc(cc1)O,6.286318149278613,mazzatorta
+NC(=S)NNC(=S)N,6.303842268414009,mazzatorta
+NC(=O)c1cnccn1,6.408762052980724,mazzatorta
+OCCO,6.44456130582279,mazzatorta
+OC(=O)c1ccc(cc1N)N(=O)=O,6.506215164982792,mazzatorta
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.729846937340625,mazzatorta
+ClCC(=O)c1ccc(cc1)NC(=O)C,7.465334624174738,mazzatorta
+COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.531899781214326,mazzatorta
+O=C1OC(=O)c2c1cccc2,8.000509872156579,mazzatorta
+CCCOC(=O)c1ccc(cc1)O,8.324062177858794,mazzatorta
+OCC(C1OC(=O)C(=C1O)O)O,8.82332300652517,mazzatorta
+CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.919866912731305,mazzatorta
+O=C1CCCCC1,9.272184465524795,mazzatorta
+OC(=O)C=CC(=O)O,9.313172081918696,mazzatorta
+COC(=O)c1ccc(cc1)O,9.858865736182537,mazzatorta
+COC(=O)c1ccccc1C(=O)OC,10.299509743336218,mazzatorta
+OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.50761860949369,mazzatorta
+P12P3P1P23,11.881024454247726,mazzatorta
+OCCO,14.822491003392418,mazzatorta
+OCCO,16.111403264556976,mazzatorta
+CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727105323218392,mazzatorta
+OCC(C1OC(=O)C(=C1O)O)O,17.323010613197102,mazzatorta
+[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.900880706433757,mazzatorta
+O=C1NS(=O)(=O)c2c1cccc2,19.66323569952698,mazzatorta
+CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.866710908558982,mazzatorta
+CCOC(=O)c1ccccc1C(=O)OCC,19.95615854702247,mazzatorta
+OC(=O)c1ccccc1N,20.060380944519448,mazzatorta
+OCCO,32.22280652911395,mazzatorta
+OCC(CO)O,74.73899985905678,mazzatorta

data/test/dataset-long.rb

@@ -86,20 +86,19 @@ class DatasetLongTest < MiniTest::Test
   end
 
   def test_upload_feature_dataset
+    skip
     t = Time.now
     f = File.join DATA_DIR, "rat_feature_dataset.csv"
     d = Dataset.from_csv_file f
     assert_equal 458, d.features.size
     d.save
-    p "Upload: #{Time.now-t}"
+    #p "Upload: #{Time.now-t}"
     d2 = Dataset.find d.id
     t = Time.now
     assert_equal d.features.size, d2.features.size
     csv = CSV.read f
-    csv.delete_at(248) # remove entry with InChi segfault
     csv.shift # remove header
-    refute_empty d2.warnings
-    assert_match /249/, d2.warnings.join
+    assert_empty d2.warnings
     assert_equal csv.size, d2.compounds.size 
     assert_equal csv.first.size-1, d2.features.size
     d2.compounds.each_with_index do |compound,i|
@@ -107,11 +106,9 @@ class DatasetLongTest < MiniTest::Test
       row.shift # remove compound
       assert_equal row, d2.data_entries[i]
     end
-    p "Dowload: #{Time.now-t}"
+    #p "Dowload: #{Time.now-t}"
     d2.delete
-    assert_raises Mongoid::Errors::DocumentNotFound do
-      Dataset.find d.id
-    end
+    assert_nil Dataset.find d.id
   end
 
 end