SMILES
stringlengths 2
174
| Y
float64 -0.34
10.2
|
|---|---|
C1CCC(NC2CCCCC2)CC1 | 2.687 |
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1 | 2.276 |
c1ccc2c(c1)CCCC2 | 1.665 |
C1CCC2CCCCC2C1 | 1.521 |
C1CCC2OC2C1 | 1.954 |
C1CCCCC1 | 0.821 |
C1CCCNCC1 | 2.384 |
C1CCN2CC3CC(CN4CCCCC34)C2C1 | 2.388 |
C1CCc2nnnn2CC1 | 2.994 |
C1CCNCC1 | 2.328 |
C1CCOC1 | 1.408 |
c1ccc(N2CCNCC2)cc1 | 2.888 |
c1ccc(C(c2ccccc2)(c2ccccc2)N2CCOCC2)cc1 | 3.599 |
c1ccc(N2CCOCC2)cc1 | 2.244 |
c1ccc2sc(SN3CCOCC3)nc2c1 | 2.105 |
c1cncc(C2=NCCC2)c1 | 1.892 |
C1CN1 | 3.458 |
C1CN1c1nc(N2CC2)nc(N2CC2)n1 | 5.31 |
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 | 3.119 |
C1CNCCN1 | 1.656 |
C1CNCCNC1 | 1.549 |
C1CO1 | 2.787 |
C1COC(OCC2CO2)C(OCC2CO2)O1 | 2.337 |
C1COCCN1 | 1.919 |
C1COCCOCCOCCO1 | 1.794 |
C1COCCOCCOCCOCCO1 | 2.194 |
C1COCCOCCOCCOCCOCCO1 | 2.279 |
C1COCO1 | 1.393 |
C1CS1 | 2.529 |
C1CSCCO1 | 1.566 |
c1cc2c(cc1C1CO1)O2 | 1.676 |
c1ccc(C2CO2)cc1 | 1.779 |
C1OC1C1CO1 | 3.043 |
c1cc(CC2CO2)cc(CC2CO2)c1 | 1.657 |
c1ccc(N(CC2CO2)CC2CO2)cc1 | 2.103 |
c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1 | 2.209 |
c1cc(OCC2CO2)cc(OCC2CO2)c1 | 1.937 |
c1ccc2c(c1)OCO2 | 2.323 |
CBr | 2.647 |
CC#N | 1.177 |
C=C(C)C#N | 2.747 |
C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 2.107 |
C=C(C)C(=O)OC[Si]12OCCN(CCO1)CCO2 | 1.536 |
C=CCOC(=O)C(=C)C | 2.467 |
C=C(C)C(=O)OCC1CO1 | 2.377 |
C=C(C)C(=O)OCCCl | 2.871 |
C=C(C)C(C)=O | 2.67 |
C=C(C)C(OC(C)=O)OC(C)=O | 2.593 |
C=C(C)c1ccccc1 | 1.382 |
C=C(C)C1CC=C(C)C(=O)C1 | 4.607 |
C=C(C)C1CC=C(C)C(O)C1 | 1.705 |
C=C(C)C1CC=C(C)CC1 | 1.491 |
C=C(C)C1CC=C(CO)CC1 | 1.86 |
C=C(C)CC#N | 2.177 |
C=C(C)OC(C)=O | 1.523 |
CC(=CC(=O)O)C(=O)O | 1.994 |
CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 | 5.006 |
CC(=O)C(C)(C)C | 2.215 |
CC(=O)C(C)=O | 1.736 |
C=CC(C)=O | 3.369 |
CC(=O)C=CC1=C(C)CCCC1(C)C | 1.622 |
CC(=O)C=CC1C(C)=CCCC1(C)C | 1.622 |
CC(=O)C=O | 1.791 |
CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O | 3.971 |
CC(=O)c1cccc2ccccc12 | 2.038 |
CC(=O)c1ccc(C)cc1 | 1.982 |
CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1 | 2.465 |
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 1.812 |
CC(=O)c1ccc(N)cc1 | 2.55 |
CC(=O)c1ccc(O)cc1O | 1.73 |
CC(=O)c1cccc([N+](=O)[O-])c1 | 1.706 |
CC(=O)c1cccc(N)c1 | 1.859 |
CC(=O)c1ccccc1 | 2.169 |
CC(=O)c1ccccc1Cl | 1.929 |
CC(=O)c1ccccc1[N+](=O)[O-] | 2.014 |
CC(=O)c1ccc2c(c1)C(=O)C1(CC1)O2 | 1.57 |
CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 3.022 |
CC(=O)C1C(=O)C=C(C)OC1=O | 2.527 |
CC(=O)C1OC1(C)C | 1.851 |
CC(=O)CC(=O)Nc1ccccc1 | 1.581 |
C=CC(=O)NC(C)(C)CC(C)=O | 1.927 |
CC(=O)CC(C)(C)O | 1.463 |
CC(=O)CC(C)=O | 3.26 |
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | 2.838 |
CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O | 3.263 |
CC(=O)CCC(C)=O | 1.74 |
CC(=O)CCC(=O)O | 1.798 |
CC(=O)CCc1ccc(O)cc1 | 2.095 |
CC(=O)CCc1ccc(OC(C)=O)cc1 | 1.832 |
CC(=O)CCc1ccccc1 | 1.666 |
CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 2.651 |
CC(=O)CCl | 2.966 |
CC(=O)CNC(C)(C)Cc1ccc(Cl)cc1 | 2.982 |
CC(=O)CO | 1.527 |
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | 3.505 |
CC(=O)N1CCOCC1 | 1.324 |
CC(=O)NC(=O)C(Cl)(Cl)Cl | 1.819 |
CC(=O)NC(=O)c1ccccc1O | 1.952 |
CC(=O)NC(CS)C(=O)O | 1.509 |
CC(=O)NC(N)=S | 3.373 |
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