SMILES
stringlengths 2
174
| Y
float64 -0.34
10.2
|
|---|---|
[O-][N+](=Nc1ccccc1)c1ccccc1 | 2.505 |
BrC(Br)Br | 2.343 |
C=CBr | 2.33 |
Brc1ccc(-c2ccc(Br)c(Br)c2Br)c(Br)c1Br | 1.465 |
S=C=Nc1ccc(Br)cc1 | 2.729 |
O=c1[nH]c2ccc(Br)cc2o1 | 2.33 |
Brc1ccccc1 | 1.765 |
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | 2.21 |
Brc1nc(Br)c(Br)[nH]1 | 3.952 |
BrCBr | 3.207 |
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | 2.839 |
BrCC=CCBr | 3.455 |
BrCCBr | 3.24 |
O=C(CCBr)N1CCN(C(=O)CCBr)CC1 | 3.209 |
C#CCCCC#C | 1.603 |
C#CCOCC#C | 2.242 |
C(CC1CO1)OCCC1CO1 | 2.17 |
C(CCC1CO1)CC1CO1 | 2.124 |
c1ccc(COCc2ccccc2)cc1 | 1.899 |
C(OCC1CO1)C1CO1 | 2.461 |
C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1.961 |
C[Si](Cl)(Cl)CCCC#N | 1.809 |
C=C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O | 1.968 |
C=C1CC(=O)O1 | 2.176 |
C=CC#N | 2.833 |
C=CC(=O)NCNC(=O)C=C | 2.597 |
C=CC(=O)OC1CC2CCC1C2 | 1.468 |
C=CC(=O)OCC1CO1 | 2.785 |
C=CC(=O)OCCC#N | 2.842 |
C=CC(=O)OCCOC(=O)C=C | 2.754 |
C=CC(=O)OCCOc1ccccc1 | 1.569 |
C=CC(=O)OCCOCCC#N | 2.179 |
C=CC(=O)OCCOCCOC(=O)C=C | 2.729 |
C=CC=C | 0.994 |
C=CC=CC=C | 2.582 |
C=CC=NNc1ccccc1 | 2.32 |
C=CC=O | 3.086 |
C=Cc1ccccc1 | 1.319 |
C=Cc1ccccn1 | 3.022 |
C=Cc1ccncc1 | 3.022 |
C=CC1CC2C=CC1C2 | 1.44 |
C=CC1CCC(C=C)OC1 | 1.75 |
C=CC1CC=CCC1 | 1.625 |
C=CC1CCC2OC2C1 | 1.793 |
C=CC1OCC2(CO1)COC(C=C)OC2 | 1.718 |
C=CCC#N | 2.766 |
C=CCc1ccc2c(c1)OCO2 | 1.92 |
C=CCc1cccc(CC=C)c1OCC1CO1 | 1.71 |
C=CCC1CC(=O)OC1=O | 2.117 |
C=CCCC=O | 2.132 |
C=CCN(CC=C)CC=C | 2.125 |
C=CCN(CC=C)N=O | 2.198 |
C=CCN=C=S | 2.947 |
C=CCNCC=C | 2.226 |
C=CCOC(=O)C=CC(=O)OCC=C | 2.816 |
C=CCOC(=O)c1ccccc1C(=O)OCC=C | 2.505 |
C=CCOC(=O)Cc1ccccc1 | 2.433 |
C=CCOC(=O)CC1CCCCC1 | 2.306 |
C=CCOC(=O)CCC1CCCCC1 | 2.526 |
C=CCOC(OCC=C)C(OCC=C)OCC=C | 2.256 |
C=CCOC=C | 2.185 |
C=CCOC=O | 2.842 |
C=CCOc1ccccc1C(=O)NC1CCCCC1 | 2.335 |
C=CCOC1CC2CC1CC2OCC=C | 1.747 |
C=CCOCC=C | 2.487 |
C=CCOCCC#N | 1.932 |
C=CN1CC1 | 2.895 |
C=CN1CCCC1=O | 1.879 |
C=COC(=O)c1ccccc1 | 1.659 |
C=COC=O | 1.407 |
C=COCCOCCOC=C | 1.627 |
C=CS(=O)(=O)C=C | 3.567 |
C=O | 1.574 |
c1cc(-c2ccncc2)ccn1 | 2.958 |
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | 2.327 |
c1ccc(-c2ccccc2)cc1 | 1.808 |
c1ccc(N=Nc2ccccc2)cc1 | 2.261 |
c1ccc(P(c2ccccc2)c2ccccc2)cc1 | 2.574 |
c1ccc(-c2ccccn2)nc1 | 3.194 |
c1ccc2cnccc2c1 | 2.555 |
c1ccccc1 | 1.373 |
c1ccncc1 | 1.948 |
c1ccc2c(c1)-c1cccc3cccc-2c13 | 2.005 |
c1ccc2ncccc2c1 | 2.591 |
c1cc2ccc3cccc4ccc(c1)c2c34 | 1.875 |
c1ccc2ccccc2c1 | 2.418 |
C1=CC=CCC=C1 | 3.209 |
C1=CC2C3C=CC(C3)C2C1 | 2.573 |
C1=CCC2CC=CC2C1 | 1.508 |
C1=CC2C=CC1C2 | 2.015 |
C1C2CC3OC3C2CC2OC12 | 1.852 |
C1C2OC2C2C1C1CC2C2OC12 | 2.893 |
C1=CCC(C2CC3C=CC2C3)CC1 | 1.609 |
C1=CCCC1 | 1.614 |
C1CC2CC1C1SSSC21 | 2.802 |
C1CC2CC1CC2CNCC1CC2CCC1C2 | 2.219 |
C1CC2OC2C1OC1CCC2OC12 | 1.93 |
C1CC2OC2CC1C1CO1 | 1.818 |
C1CCC(OC2CCCC2)C1 | 2.516 |
c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1 | 2.124 |
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