messages listlengths 2 2 | task stringclasses 14
values | sample_id stringlengths 29 103 | ground_truth stringlengths 1 2.11k | output_core_tag_left stringclasses 5
values | output_core_tag_right stringclasses 5
values |
|---|---|---|---|---|---|
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.140497.None | C6H14O5 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.122930.None | C12H24N2O3S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.155105.None | (3aR,6aS)-1-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.146016.None | C13H24N2O8 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.23014.None | C13H21Cl2NO | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.202014.None | C32H41FN2O9 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.18020.None | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.27874.None | C10H14O2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.102301.None | CCOC1=NC=NC(NCC(C)CCCl)=C1C | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.27749.None | 3-(5,7-dimethyl-4,6-dioxo-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)propanoic acid | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.126712.None | COC1=CC(N)=CC(C2=NN=NN2CC2=CC=CC=C2)=C1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.47855.None | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O... | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.6026.None | O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.539.None | .25 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.89226.None | C15H18F2N2OS | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.179466.None | CN=C(NCCCN(C)CC(F)(F)F)N(C)CC1CCOC1;I | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.101646.None | C16H20N2O2S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.211523.None | C22H33N3O2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.70875.None | C[Si](C1=CC=CC=C1)(C1=CC=CC=C1)N1C=CC2=CC(I)=CC=C21 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.46164.None | C22H24N2O4 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.148379.None | C18H21N5O5S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.163275.None | C11H11IN2O | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.285835.None | C23H30N2O8 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.226948.None | C9H12F2O | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.97426.None | CCCC(COC)NC1CCCOC2=C(C)C=CC=C21 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.232468.None | C10H18N2O4S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of the product, your task is to predict the potential reactants and reagents using your chemical reaction knowledge.\n The input contains the SMILES representation of the product. Your reply should contain the SMILES... | retrosynthesis | retrosynthesis.train.690461.None | C1CNCCN1.O=S(=O)(C1=CC=C(F)C2=CC=CC=C12)N1CCCC2=CC=CC=C21 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.20488.None | CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.140861.None | C6H8N2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.58423.None | C15H13ClN2O3 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.238872.None | C28H33F3N8O2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of a molecule, your task is to describe the molecule in natural language.\n The input contains the SMILES representation of the molecule. Your reply should contain a natural language description of the molecule. Your... | molecule_captioning | molecule_captioning.train.4112.None | The molecule is a branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1-... | null | null |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.3296.None | 3.27 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.47628.None | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.286054.None | C7H18N2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.25039.None | C15H17NO3S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.260622.None | C12H16N2O4 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.138258.None | C20H18N3O3- | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.293999.None | C20H23NO4 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.15531.None | (3-oxobenzo[f]chromen-1-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.95866.None | C17H21BrN2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.242681.None | [25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacosyl] (9Z,12Z)-nonadeca-9,12-dienoate | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.568.None | 1.21 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.3904.None | C19H21ClN2O4S2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.32067.None | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of a molecule, your task is to describe the molecule in natural language.\n The input contains the SMILES representation of the molecule. Your reply should contain a natural language description of the molecule. Your... | molecule_captioning | molecule_captioning.train.44492.None | The molecule is a C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replaced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes. | null | null |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.198270.None | C11H22BrNO | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.229559.None | 3-nitro-2-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]amino]pyrido[1,2-a]pyrimidin-4-one | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.265949.None | C13H8O2S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.118603.None | CCOC1=CC=C(CC2CN3C(=[N+]2CCC2CC4CCC2C4)NCC3C)C=C1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.294242.None | N-[(3Z)-3-ethenyl-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluorohexa-3,5-dienyl]acetamide | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.8235.None | CC1=C(Cl)C=NC(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3=CC=CC=C3C2=O)=C1Cl | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.30036.None | CC1=C(N)NC(=O)N=C1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of a molecule, your task is to describe the molecule in natural language.\n The input contains the SMILES representation of the molecule. Your reply should contain a natural language description of the molecule. Your... | molecule_captioning | molecule_captioning.train.28347.None | The molecule is propiophenone substituted at the beta-carbon by an amino group. It is a primary amino compound and an aromatic ketone. It is functionally related to a propiophenone. | null | null |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.61261.None | C28H46O4 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.215688.None | CCCNC1=NC(NC2=NN=C(C)S2)=NC=C1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.155764.None | C22H24O9 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.251858.None | C9H17NO3S2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.134100.None | NCC1=C(C2=CC=C(O)C=C2)C=CNC1=O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.1188.None | C[As](C)C | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.17513.None | OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.64684.None | C27H28N2O4 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.241340.None | C18H26N6O2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.260798.None | C36H25N5 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.213204.None | CC1=CC=C(NC2=NC(Cl)=CC(C3=C4C=C(F)C=CN4N=C3C3CC3)=N2)C=C1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.65554.None | C13H17N3O5S | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.208236.None | NCC1=CC(C(=O)NC(C2CC2)C2CC2)=CO1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.156301.None | (2R)-N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.84432.None | C7H12N2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.1754.None | .63 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.45950.None | C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.187168.None | N-(5-cyclobutyl-2-methylpyrazol-3-yl)-1-hydroxycyclopentane-1-carboxamide | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of reactants and reagents, your task is to predict the potential product using your chemical reaction knowledge.\n The input contains both reactants and reagents, and different reactants and reagents are separated by... | forward_synthesis | forward_synthesis.train.511329.None | COC1=CC(F)=C2OC3=CC=C(N)C=C3[C@@]3(CCOC(N)=N3)C2=C1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.17483.None | [2-(2-chlorophenyl)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.178340.None | C15H21FN2O2 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of reactants and reagents, your task is to predict the potential product using your chemical reaction knowledge.\n The input contains both reactants and reagents, and different reactants and reagents are separated by... | forward_synthesis | forward_synthesis.train.861235.None | N#CC1=CC=C(N(CCOC2=CC=C(C3=NC=CO3)C=C2)CC(F)(F)F)C=C1C(F)(F)F | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.377.None | 2.98 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.142209.None | 3-(4-methoxy-3,5-dimethylphenyl)-5,5-dimethyl-4H-1,2-oxazole | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.3028.None | 2.36 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.4610.None | 5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentanoic acid | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.91768.None | 3-methoxy-4-[(2-methoxy-5-methylphenyl)methoxy]aniline | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.246534.None | 2-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N-[1-(4-chlorophenyl)-4-piperidin-1-ylbutyl]acetamide | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of a molecule, your task is to describe the molecule in natural language.\n The input contains the SMILES representation of the molecule. Your reply should contain a natural language description of the molecule. Your... | molecule_captioning | molecule_captioning.train.23580.None | The molecule is well established in treating rheumatoid arthritis and osteoarthritis and used for musculoskeletal disorders, dysmenorrhea, and postoperative pain. Its long half-life enables it to be administered once daily. | null | null |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.1309.None | 1.53 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.97126.None | COCC(O)CNC(=O)CSC(C)(C)C | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.33474.None | 2,5-dichloro-N-[[4-(dimethylsulfamoyl)phenyl]methyl]benzenesulfonamide | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.174735.None | (2R)-2-[(3-propylpyrrolidine-1-carbonyl)amino]pentanoic acid | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.129342.None | CC1=CC=C(C2=CC=C(C#N)C(NC3CC3)=N2)C(C)=C1 | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the octanol/water partition coefficient of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain the octanol/water partition coe... | property_prediction-lipo | property_prediction-lipo.train.2141.None | 2.2 | <NUMBER> | </NUMBER> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.98362.None | N-[(4-fluorophenyl)methyl]-2,5-dimethylcyclohexan-1-amine | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the IUPAC representation of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the IUPAC representation of the compound ... | name_conversion-s2i | name_conversion-s2i.train.36762.None | 2-(3,4-dimethylphenyl)-1,2,4-triazaspiro[4.5]decan-3-one | <IUPAC> | </IUPAC> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of a molecule, your task is to describe the molecule in natural language.\n The input contains the SMILES representation of the molecule. Your reply should contain a natural language description of the molecule. Your... | molecule_captioning | molecule_captioning.train.52128.None | The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 8-hydroxy groups of tetracenomycin D3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin D3(1-... | null | null |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.215008.None | C21H36BNO4 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.157844.None | C19H22O6 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.159053.None | C15H17NOS7 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of a molecule, your task is to describe the molecule in natural language.\n The input contains the SMILES representation of the molecule. Your reply should contain a natural language description of the molecule. Your... | molecule_captioning | molecule_captioning.train.31727.None | The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate. | null | null |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the SMILES representation of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the SMILES representation of the compound ... | name_conversion-i2s | name_conversion-i2s.train.296266.None | CCN1N=C(N2CCC(C)(C)CC2)C=CC1=O | <SMILES> | </SMILES> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the SMILES representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the SMILES representation of the compound. Your reply should contain only the molecular formula of the compound wrappe... | name_conversion-s2f | name_conversion-s2f.train.252807.None | C12H17NO | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the IUPAC representation of compounds, your task is to predict the molecular formula of the compound.\n The input contains the IUPAC representation of the compound. Your reply should contain only the molecular formula of the compound wrapped ... | name_conversion-i2f | name_conversion-i2f.train.63140.None | C25H40O6 | <MOLFORMULA> | </MOLFORMULA> |
[
{
"role": "user",
"content": "You are an expert chemist. Given the description of a molecule, your task is to generate the potential SMILES representation of the molecule.\n The input contains the description of the molecule. Your reply should contain the potential SMILES representation of the molecule w... | molecule_generation | molecule_generation.train.35338.None | CCC(C)(C#N)OC1OC(CO)C(O)C(O)C1O | <SMILES> | </SMILES> |
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