diff options
Diffstat (limited to 'data/median-correlation.csv')
| -rw-r--r-- | data/median-correlation.csv | 212 |
1 files changed, 106 insertions, 106 deletions
diff --git a/data/median-correlation.csv b/data/median-correlation.csv index 59acfa5..0d6caff 100644 --- a/data/median-correlation.csv +++ b/data/median-correlation.csv @@ -1,107 +1,107 @@ SMILES,mazzatorta,swiss -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,0.00013497 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,0.0003467 -CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,0.00082103 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,0.083323 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.00344575,0.0033631 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0039030000000000002 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0015164 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,0.0046817 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,0.06362 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,0.02378 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,0.0092092 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,0.0085086 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0075449,0.00071858 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+OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,1.0236179201622833 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122878245565132,1.777777917639287 +OC(=O)C(CCP(=O)(O)C)N,1.7139254461244264,-0.10167835102796928 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7158663871203643,2.1625567716931373 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.7192871730347057,2.22634517935135 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7846332260251687,1.2435160355573907 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,1.2984147471171126 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,1.364446881497785 +N#Cc1c(Cl)cccc1Cl,1.8376148441427587,1.7304170139333868 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.8391414693200085,1.9817989775037086 +CCCSP(=O)(SCCC)OCC,1.953075825769965,2.3412361650066673 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,0.9015293343493707 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,1.3811468505131965 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.013610946662931,1.7843888703871507 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,2.5085682643170304 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,2.0049706079134992 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,2.0701418925937802 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,2.04295777497737 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,1.6493666938778158 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,1.1964063352286556 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,2.3295964190287313 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,2.819186224245603 +CNC(=O)CSP(=S)(OC)OC,2.3118593322532903,3.0592942995229597 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,2.459628044724873 +CSc1ccc(cc1C)OP(=S)(OC)OC,2.3309396948551875,3.14352487453815 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.492855751417989,2.4732602189766197 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034,1.0792351019025128 +CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864,3.085640973700997 +CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,3.4600461583436033 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706,3.8697627521147706 |