Benchmarking Datasets
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4 items
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smiles
string | label
int64 |
|---|---|
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C
| 1
|
CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3
| 0
|
C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N
| 0
|
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
| 0
|
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2
| 0
|
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
| 1
|
C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
| 0
|
C[C@@H](NC(=O)c1c(C)ccc(N)c1)c1cccc2c1cccc2
| 1
|
C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
| 0
|
C1CN=C(N1)CC2=CC=CC3=CC=CC=C32
| 0
|
CC1=CC(=C(C=C1)NC2=NCCN2)Cl
| 1
|
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C(C(F)(F)F)(C(F)(F)F)O)N
| 1
|
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
| 0
|
CCC1=NC=CC(=C1)C(=S)N
| 0
|
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C
| 0
|
COC1=CC=C(C=C1)N(CC2=CC3=CC=CC=C3NC2=O)S(=O)(=O)C4=CC=C(C=C4)OC
| 1
|
O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1
| 1
|
CC1=CC=C(C=C1)N2C(=CC(=C2C)/C=N/NC(=S)N)C
| 1
|
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
| 0
|
CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2
| 1
|
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]
| 0
|
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CN=CC=C3)C=O
| 1
|
CSC1=CC=CC(=C1)NC(=O)CC2=CC=CC=C2[N+](=O)[O-]
| 1
|
C(NC(=O)c1ccn(C)n1)[C@@H]1CCCO1
| 1
|
CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3
| 1
|
C(CS(=O)(=O)[O-])S.[Na+]
| 0
|
C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O
| 0
|
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)CCl
| 0
|
CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]
| 0
|
CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C
| 0
|
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)N/N=C/C2=C(C(=C(C=C2)O)O)O
| 1
|
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
| 1
|
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
| 0
|
CC1=C(SC(=N1)N/N=C\C2=CC3=C(C=C2)OCO3)C
| 1
|
C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F
| 0
|
CCOC(=O)C1=C(OC2=C1C3=C(C4=CC=CC=C42)OCN(C3)CC5=CC=CC=N5)C
| 1
|
CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2
| 0
|
COC1=CC(=CC(=C1O)C(=O)NCCO)CC=C
| 0
|
CC1=CC(=CS1)C2=NNC(=S)N2CC(C)C
| 1
|
CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2
| 0
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3
| 0
|
C1CC(C2=CC=CC=C2C1)C3=NCCN3
| 0
|
CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
| 1
|
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O
| 0
|
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C
| 0
|
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4
| 0
|
C1CC(CN(C1)C2=NC=NC3=C2C=CN3)NC(=O)CNC4=CC(=CC=C4)Cl
| 0
|
[H][C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
| 0
|
Cn5ccc(CN(C(=O)Cn2nnc1ccccc12)c4ccc(c3ccccc3)cc4)c5
| 1
|
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
| 0
|
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC(=S)NC2=CC=CC=C2N3CCCC3
| 1
|
C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N
| 0
|
C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3
| 0
|
CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
| 0
|
CC(C)CNS(=O)(=O)C1=CC=C(C=C1)CCC(=O)NC2=C(C=CC(=C2)Cl)OC3=CC=CC=C3
| 1
|
O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1
| 1
|
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
| 0
|
CN(C)CCN1C2=CC=CC=C2C(=C1C(=O)N3CCN(CC3)C4=CC=CC=C4Cl)C(C5=CC=C(C=C5)O)C6=CC=C(C=C6)O
| 1
|
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
| 1
|
O=C(O)c1ccc(S(=O)(=O)c2cc(Br)c(O)c(Br)c2)cc1
| 1
|
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)OC(C)(C)C
| 0
|
O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)c1cncc(Br)c1
| 1
|
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
| 0
|
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C
| 0
|
COC(=O)N/N=C/C1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]
| 0
|
C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
| 0
|
C1=CC2=C(C(=C1)O)N=CC=C2
| 0
|
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
| 1
|
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
| 0
|
Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C
| 1
|
N1(CCN(C(=O)C)CC1)S(=O)(=O)c1ccc(cc1)Cl
| 1
|
C1C2CC3CC1CC(C2)(C3)N.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
| 1
|
CCC(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
CCC(=O)Nc4ccc(N(Cc1ccn(C)c1)C(=O)Cn3nnc2ccccc23)cc4
| 1
|
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C4=CC=CC=C4)/C=N/NC(=O)CC#N
| 0
|
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
| 0
|
C1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SCC(=O)NC4=CC=C(C=C4)C(=O)O
| 1
|
O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1
| 1
|
CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3
| 0
|
C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
| 0
|
C(=O)(N)N
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F
| 0
|
CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
| 0
|
C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)O
| 0
|
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O
| 0
|
C(C1C(C(C(O1)C2=NNC(=C2O)C(=O)N)O)O)O
| 1
|
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N
| 1
|
CCOC1=CC=C(C=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)CCC4
| 1
|
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC
| 0
|
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
| 0
|
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3
| 0
|
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC
| 0
|
CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O
| 0
|
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
| 0
|
C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl
| 0
|
O=C(O)c4ccc(/C=C/2C(=O)N(c1ccc(N(=O)=O)cc1)NC2c3ccccc3)cc4
| 1
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CC[C@]34C
| 0
|
COC1=CC=CC2=C1CCCC2CCCN3CCN(CC3)C4CCCCC4
| 1
|
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
| 0
|
COC1=CC=C(C=C1)CNC(=S)NC2CCCC2
| 1
|
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COVID-19 Classification
Binary classification dataset of small molecules represented as SMILES for predicting anti‑coronavirus (SARS‑CoV‑2) activity.
Source
Data fields
smiles(string): Canonical, isomeric SMILES. Unmodified from the source.label(int): Binary activity label, {0: Inactive, 1: Active}.
Citation
Harigua-Souiai, E.; Heinhane, M.M.; Abdelkrim, Y.Z.; Souiai, O.; Abdeljaoued-Tej, I.; Guizani, I. Deep Learning Algorithms Achieved Satisfactory Predictions When Trained on a Novel Collection of Anticoronavirus Molecules. Frontiers in Genetics, 2021, 12:744170. https://doi.org/10.3389/fgene.2021.744170
Please cite the authors above if you use this dataset.
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Number of rows:
2,601