SMILES
stringlengths 2
174
| Y
float64 -0.34
10.2
|
|---|---|
CC(=O)Nc1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1 | 2.06 |
CC(=O)Nc1ccc(C(=O)CCl)cc1 | 1.993 |
CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1 | 2.142 |
CC(=O)Nc1ccc(O)cc1 | 1.799 |
CC(=O)Nc1ccccc1 | 2.228 |
CC(=O)Nc1ccncc1 | 2.485 |
CC(=O)NNC(=O)c1ccccn1 | 2.425 |
CC(=O)O[Si](C)(OC(C)=O)OC(C)=O | 2.029 |
C=C(C#N)OC(C)=O | 3.046 |
C=CC(=C)CCCC(C)(C)OC(C)=O | 1.494 |
CC(=O)OC(C)=O | 1.759 |
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl | 1.595 |
C=C(Cl)C(OC(C)=O)OC(C)=O | 2.779 |
CC(=O)OC(OC(C)=O)C(Cl)CCl | 2.855 |
C=CC(OC(C)=O)OC(C)=O | 3.655 |
C=COC(C)=O | 1.47 |
C=CC=COC(C)=O | 2.198 |
CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1 | 2.189 |
CC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] | 3.848 |
CC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C | 3.658 |
CC(=O)Oc1ccccc1C(N)=O | 1.998 |
CC(=O)Oc1ccccc1C=CC(=O)O | 1.816 |
CC(=O)Oc1ccc(C)cc1 | 1.898 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1 | 2.948 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1 | 1.717 |
CC(=O)Oc1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I | 2.15 |
CC(=O)Oc1ccccc1 | 1.922 |
CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1 | 4.947 |
CC(=O)OC1CCC(C(C)(C)C)CC1 | 1.598 |
CC(=O)OC1CCCCC1 | 1.325 |
CC(=O)OCC#N | 3.491 |
CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | 4.548 |
CC(=O)OCC(COC(C)=O)OC(C)=O | 1.862 |
C=CCOC(C)=O | 2.887 |
CC(=O)OCC=C(C)C | 1.631 |
C=CCOC=CCOC(C)=O | 1.622 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1 | 1.413 |
CC(=O)OCc1ccc2c(c1)OCO2 | 1.966 |
CC(=O)OCc1ccccc1 | 1.78 |
CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O | 1.491 |
CC(=O)OCCc1ccccc1 | 1.651 |
CC(=O)OCCC1=CCC2CC1C2(C)C | 1.842 |
CC(=O)OCCC1CCCCC1 | 1.726 |
CC(=O)OCCN(CCOC(C)=O)N=O | 1.64 |
CC(=O)OCCO | 1.101 |
CC(=O)OCCOC(C)=O | 1.329 |
CC(=O)OCCOCCOCCOC(C)=O | 1.016 |
CC(=O)OCCS(=O)(=O)CCOC(C)=O | 1.231 |
CC(=O)OCCSCCOC(C)=O | 1.401 |
CC(=O)OO | 1.694 |
CC(=S)Nc1ccccc1 | 1.759 |
CC(Br)(CCl)CBr | 2.506 |
CC(Br)CBr | 2.276 |
C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1 | 2.121 |
CC(C#N)N1CCOCC1 | 3.207 |
CC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-] | 2.617 |
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | 3.61 |
CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1 | 2.856 |
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | 3.443 |
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 | 3.567 |
CC(C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1 | 2.96 |
CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | 3.525 |
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1 | 3.158 |
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 | 3.568 |
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | 3.408 |
CC(C)(C#N)C(C)(C)C#N | 3.544 |
CC(C)(C(=O)c1cccnc1)c1cccnc1 | 2.638 |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 | 2.459 |
CC(C)(C)C(=O)O | 2.055 |
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 | 2.633 |
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O | 3.002 |
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 3.588 |
CC(C)(C)c1ccc(O)c(O)c1 | 1.77 |
CC(C)(C)c1ccc(C(=O)O)cc1 | 2.406 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 1.975 |
CC(C)(C)c1ccc(O)cc1 | 1.707 |
CC(C)(C)c1ccc(C(=O)OCC(Cl)(Cl)Cl)o1 | 1.874 |
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 2.374 |
CC(C)(C)c1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1 | 2.157 |
CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 2.774 |
CC(C)(C)C1CCC(=O)CC1 | 1.489 |
CC(C)(C)CC1(C)CO1 | 1.416 |
CC(C)(C)N | 2.972 |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 2.559 |
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1 | 2.362 |
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | 1.766 |
CC(C)(C)O | 1.326 |
CC(C)(C)OOC(=O)c1ccccc1 | 2.283 |
CC(C)(C)S | 1.28 |
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 1.847 |
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 | 1.491 |
CC(C)(CO)C(O)C#N | 2.62 |
C=CC(=O)OCC(C)(C)COC(=O)C=C | 1.499 |
CC(C)(COC(N)=O)COC(N)=O | 1.88 |
CC1(N)CCC(C(C)(C)N)CC1 | 2.384 |
CC(C)(N)Cc1ccc(Cl)cc1 | 2.866 |
C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1 | 1.659 |
C#CC(C)(C)O | 1.635 |
C=CC#CC(C)(C)O | 2.264 |
CC(C)(O)c1ccccc1 | 2.02 |
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