SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O
| -2.647 |
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
| -6.025 |
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
| -5.19 |
CCOC(=O)CC
| -0.66 |
CSc1nc(NC(C)C)nc(NC(C)C)n1
| -4.1 |
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
| -3.9 |
Cc1cc2ccccc2cc1C
| -4.72 |
Clc1ccc(cc1)c2cc(Cl)ccc2Cl
| -6.25 |
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
| -7.39 |
NC(N)=NC#N
| -0.31 |
ClC(Cl)(Cl)N(=O)=O
| -2 |
Clc1cccc(Cl)c1c2ccccc2
| -5.21 |
COc1ccc(C=O)cc1
| -1.49 |
CC(=O)Nc1ccc(cc1)N(=O)=O
| -2.692 |
CCCCCCC(=O)OCC
| -2.74 |
CC(=O)Nc1ccc(O)cc1
| -1.03 |
c2ccc1[nH]ncc1c2
| -2.16 |
CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO
| -4.31 |
Nc2nc1[nH]cnc1c(=O)[nH]2
| -3.583 |
COC(=O)C
| 0.46 |
CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O
| -4.743 |
CCCC(O)C=C
| -0.59 |
OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7
| -3.931 |
CCCCOCCCC
| -1.85 |
CCCCCCCCCCCCO
| -4.8 |
CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23
| -3.36 |
CCCC(C)(C)O
| -0.49 |
Nc1nc(=O)[nH]cc1F
| -0.972 |
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC
| -3.84 |
CCCCCC(C)(C)O
| -1.72 |
Cc1c(C)c(C)c(C)c(C)c1C
| -5.23 |
CC(C)c1ccc(C)cc1O
| -2.22 |
c2cnc1ncncc1n2
| 0.02 |
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
| -4.66 |
C
| -0.9 |
c2ccc1NCCc1c2
| -1.04 |
O=N(=O)c1cccc2ccccc12
| -3.54 |
CCC(C)C(=O)C
| -0.67 |
Nc1nc(O)nc2nc[nH]c12
| -3.401 |
OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5
| -4.445 |
CN(=O)=O
| 0.26 |
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
| -4.88 |
C=CCCC=C
| -2.68 |
c2ccc1[nH]ccc1c2
| -1.52 |
CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O
| -3.69 |
CCCCC=C
| -3.23 |
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O
| -3.79 |
CCC1CCCCC1
| -4.25 |
CCCCCCCC(=O)C
| -2.58 |
COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3
| -3.88 |
CC(C)OC(=O)Nc1cccc(Cl)c1
| -3.38 |
CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23
| -4.114 |
CNC(=O)Oc1cccc2ccccc12
| -3.224 |
C#C
| 0.29 |
Cc1cncc(C)c1
| 0.38 |
C1C=CCC=C1
| -2.06 |
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
| -2.518 |
CC(O)c1ccccc1
| -0.92 |
CC(Cl)CCl
| -1.6 |
CCCC=C(CC)C=O
| -2.46 |
CCOP(=S)(OCC)SCCSCC
| -4.23 |
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
| -5.284 |
Clc1ccc(cc1)c2c(Cl)cccc2Cl
| -6.14 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
| -6.02 |
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
| -4.46 |
c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1
| -6.637 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
| -3.24 |
Cc1cc(C)cc(C)c1
| -3.4 |
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
| -5.115 |
CCCCCCCCCCCCCCCO
| -6.35 |
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl
| -7.39 |
O=C1NC(=O)NC(=O)C1(C)C
| -1.742 |
CC(C)I
| -2.09 |
O=N(=O)c1ccccc1N(=O)=O
| -3.1 |
CC(C)C(=O)C
| -0.12 |
CCCCCCCCCCCCCCCC
| -8.4 |
CC12CCC(CC1)C(C)(C)O2
| -1.74 |
Cc2cccc3sc1nncn1c23
| -2.07 |
CCCCCCC(=O)C
| -2.05 |
CCCCCCCCC(=O)OC
| -3.38 |
Fc1ccc(F)cc1
| -1.97 |
O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13
| -2.676 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
| -5.68 |
CCO
| 1.1 |
O=C2NC(=O)C1(CCCC1)C(=O)N2
| -2.349 |
c1c(NC(=O)OC(C)C(=O)NCC)cccc1
| -1.83 |
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
| -5.24 |
CN(C)C(=O)NC1CCCCCCC1
| -2.218 |
ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl
| -6.8 |
CCCCCCCCBr
| -5.06 |
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
| -4.883 |
CN(C)c2c(C)n(C)n(c1ccccc1)c2=O
| -0.364 |
CCC(O)CC
| -0.24 |
Cc1ccc(cc1)N(=O)=O
| -2.49 |
CC(C)CCCO
| -1.14 |
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C
| -4.57 |
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2
| -4.93 |
Nc2cnn(c1ccccc1)c(=O)c2Cl
| -2.878 |
CCC(C)(C)O
| 0.15 |
Cc1ccc(O)cc1
| -0.73 |
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