SMILES
stringlengths 2
174
| Y
float64 -0.34
10.2
|
|---|---|
NS(=O)(=O)CCl | 1.331 |
OCC1(CO)CC=CCC1 | 1.91 |
Cc1c(Cl)cccc1CC(Cl)C#N | 2.331 |
Nc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1 | 1.65 |
O=C(O)Cc1ccc(OCc2ccccc2)c(Cl)c1 | 1.992 |
CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C | 3.258 |
CCC(C)OC(CBr)c1ccc(Cl)cc1 | 3.067 |
OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 | 5.479 |
CCO[Si](CS)(OCC)OCC | 1.916 |
COP(=S)(OC)Oc1cc(C)n(C)c(=O)c1 | 5.511 |
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2 | 1.328 |
CC(C)COc1ccc2ccccc2c1 | 1.529 |
Cc1cc(C(=O)NNC(C)Cc2ccccc2)no1 | 3.464 |
CCOP(=S)(OCC)Oc1cc(C)n(C)c(=O)c1 | 4.688 |
CCN(CC)S(=O)(=O)c1ccc(OP(=S)(OC)OC)cc1Cl | 3.89 |
CCOP(=O)(OCC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl | 4.356 |
Clc1nc(Cl)c(Cl)c(Cl)c1Cl | 2.762 |
C=COC(=O)C=C | 3.063 |
Cc1nc(N)sc1C(=O)Nc1ccccc1 | 2.219 |
CCC(C)c1ccccc1OC(N)=O | 2.673 |
Cc1nc(C)c(C(=O)Nc2ccccc2)s1 | 1.772 |
CCC1(CCl)COC1 | 2.373 |
O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1 | 1.932 |
C=CCSSCC=C | 2.75 |
CCOC(=O)C1CC2CCC1C2 | 1.379 |
O=P(O)(O)Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O | 3.612 |
c1ccc(C2(c3ccccc3)COC(c3ccccc3)(C3CCCCN3)OC2)cc1 | 3.124 |
CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 | 2.652 |
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1coc2ccccc2c1=O | 3.293 |
CN(C)CCC[N+]1([O-])c2ccccc2CCc2ccccc21 | 3.463 |
COc1ccc([N+](=O)[O-])cc1CNCCBr | 4.16 |
N#CSCSc1nc2ccccc2s1 | 2.545 |
C=CC(=O)NC(C)C | 2.48 |
CC(O)CNC(C)(C)Cc1ccccc1 | 2.773 |
CCOc1ccc([N+](=O)[O-])cc1CNCCBr | 4.084 |
CC(N)CC(C)(C)N | 2.431 |
CCCCC1C(=O)NN(c2ccccc2)C1=O | 2.123 |
O=[N+]([O-])c1ccc(O)c(CNCCO)c1 | 3.965 |
Cc1ccccc1OCC1CO1 | 1.613 |
CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C2OC(C)(C)OC2C1O | 5.332 |
COc1ccc([N+](=O)[O-])cc1CNCCO | 3.877 |
C(=NC1CCCCC1)c1ccccc1 | 1.784 |
CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1 | 2.737 |
CCOc1ccc([N+](=O)[O-])cc1CNCCO | 3.983 |
CC(C)(SC(=O)N1CCCCC1)c1ccccc1 | 2.445 |
CCN(CCC(=O)OC)c1ccccc1 | 1.927 |
Clc1nc2ccccc2nc1Cl | 3.009 |
CC(=O)OCc1ccc(C)cc1 | 1.516 |
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 3.62 |
CC(=O)Nc1cccc(N=Nc2ccc(N(C)C)cc2)c1 | 1.679 |
CC(C)OC(=O)C(O)C(O)C(=O)OC(C)C | 1.545 |
CN(C)C(=O)Oc1ccccc1C1SCCS1 | 4.226 |
Cc1ccc(N=c2sccn2C)c(C)c1 | 2.479 |
C(COCC1CO1)OCC1CO1 | 1.795 |
CC(C(N)=O)(c1ccccc1)c1ccc(N)cc1 | 2.177 |
CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 | 2.302 |
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1 | 1.712 |
CCN(N=O)C(C)OC | 2.121 |
ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl | 2.597 |
CCN(COC)N=O | 2.34 |
NNC(=S)NN | 3.691 |
O=c1[nH]oc2ccccc12 | 1.707 |
c1ccc(N(CCN2CCCCC2)Cc2ccccn2)cc1 | 2.564 |
CCN(CC)C(=O)CC(C)=O | 1.521 |
COC(C)N(C)N=O | 2.692 |
CC(=O)OC(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl | 1.527 |
CCc1ccc(OCC=C(C)CCC=C(C)C)cn1 | 2.511 |
Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1 | 2.059 |
CCC(C)=CCCC(C)=CC#N | 1.798 |
CN=CNc1ccc(Cl)cc1C | 2.84 |
Nc1n[nH]c2ccc(C(F)(F)F)cc12 | 3.349 |
Cc1cc(Cl)ccc1NC=O | 2.478 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1 | 2.145 |
CCCC(N)(CCC)CCC | 3.066 |
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 | 4.719 |
COP(=S)(OC)Oc1ccc(C#N)c(C)c1 | 2.41 |
N#CC(O)c1cccc(Oc2ccccc2)c1 | 2.45 |
CCN(CC)CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 3.338 |
O=c1oc2cc(Cl)ccc2n1CO | 1.853 |
Cc1cc(S(=O)(=O)O)cc(C)c1O | 1.883 |
O=C=Nc1ccccc1C(F)(F)F | 1.427 |
Nc1ccc(OC(F)(F)C(F)F)c(N)c1 | 2.321 |
CC(=O)OCCN(CCC#N)c1ccccc1 | 2.05 |
CC1=CC(=C2C(=O)c3ccccc3C2=O)C=CN1CCN1CCCCC1 | 2.951 |
CCC(=O)c1c(O)cc(O)cc1O | 1.884 |
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