IDEA-AI4S/PubChemSFT huggingface dataset:
Molecule SMILES: COc1cccc(C#Cc2ccc(C3C(CO)N4C(=O)CN(C(=O)Cc5cccnc5)CC34)cc2)c1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Could you provide a description of this molecule <molecule_2d> ?

assistant: (6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one is a member of azetidines, a member of benzenes and a ring assembly.
Molecule SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Tell me something about this molecule: <molecule_2d>

assistant: Prochlorperazine Maleate is the maleate salt form of prochlorperazine, a synthetic, piperazine phenothiazine derivative with antiemetic, antipsychotic, antihistaminic, and anticholinergic activities. Prochlorperazine binds to and blocks the postsynaptic dopamine D2-receptor in the chemoreceptor trigger zone (CTZ) of the brain and may prevent chemotherapy-induced emesis. Prochlorperazine maleate also blocks anticholinergic and alpha-adrenergic receptors. Its antagonistic actions on the alpha-1 adrenergic receptors results in sedation, muscle relaxation, and hypotension.
Molecule SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2C

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Given the molecule <molecule_2d>, what can you tell me about it?

assistant: 13-Demethoxy-13-methylascomycin is a natural product found in Streptomyces hygroscopicus with data available.
Molecule SMILES: COc1ccc(O)c2c(=O)c3c(O)cc(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)c(OC)c3oc12

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Please give me some details about this molecule <molecule_2d> .

assistant: Kouitchenside F is a natural product found in Swertia kouitchensis with data available.
Molecule SMILES: CC(=O)OC1CC(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C2C=C1C

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Given the molecule <molecule_2d>, what can you tell me about it?

assistant: [(1S,2R,3aR,5R,6Z,11R,12E,13aS)-3a,11-diacetyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is a natural product found in Euphorbia helioscopia with data available.
Molecule SMILES: COC(CC1OC(=O)CC(O)CCCC(O)C(C)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CCCC1C)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Provide a description of this molecule <molecule_2d> .

assistant: 33-Methyltetrahydrohalichondramide is a natural product found in Hexabranchus sanguineus with data available.
Molecule SMILES: CC(=O)NC1C(O)OC(COC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)C(O)C(OS(=O)(=O)O)C5O)C(O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(COC6(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O6)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C1O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: I'd like a short overview about this molecule <molecule_2d>. Can you do that?

assistant: (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is a member of carbohydrates and carbohydrate derivatives.
Molecule SMILES: CN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Please give me some details about this molecule <molecule_2d> .

assistant: (4-methyl-1-piperazinyl)-(2-thieno[3,2-b][1]benzothiolyl)methanone is a member of 1-benzothiophenes.
Molecule SMILES: CC=C(C)C(=O)OC(c1cc(OC)c2c(c1)OCO2)C(C)OC(=O)C(C)(OC(=O)C(C)=CC)C(C)OC(C)=O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Given the molecule <molecule_2d>, what can you tell me about it?

assistant: [(1S,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl] (2R,3S)-3-acetyloxy-2-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate is a natural product found in Thapsia villosa with data available.
Molecule SMILES: C=CC1CC=CCC1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> What do you know about the molecule?

assistant: 4-Vinylcyclohexene is a cyclic olefin.
Molecule SMILES: CC(NC(=O)C1(C)COC(c2cn(C)c3cc(Cl)cc(O)c23)=N1)C(=O)NC(CO)C(=O)O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: (2S)-2-[[(2R)-2-[[(4R)-2-(6-chloro-4-hydroxy-1-methylindol-3-yl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is a natural product found in Streptomyces with data available.
Molecule SMILES: C=CC1CC(C)(C)CC1=C(CO)C1COC(=O)C1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: (4S)-4-[(1Z)-1-[(2S)-2-ethenyl-4,4-dimethylcyclopentylidene]-2-hydroxyethyl]oxolan-2-one is a natural product found in Conocybe siliginea with data available.
Molecule SMILES: CCCCOC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Describe this molecule: <molecule_2d> .

assistant: [[(1S)-1,4aalpha,5,7aalpha-Tetrahydro-5alpha-butoxy-7-(hydroxymethyl)cyclopenta[c]pyran]-1alpha-yl]beta-D-glucopyranoside is a natural product found in Pedicularis chinensis with data available.
Molecule SMILES: COC(=O)C(C)COc1coc2c1c(O)cn2Cc1ccccc1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: I'd like a short overview about this molecule <molecule_2d>. Can you do that?

assistant: Methyl 3-(6-benzyl-4-hydroxyfuro[2,3-b]pyrrol-3-yl)oxy-2-methylpropanoate is a natural product found in Aspergillus with data available.
Molecule SMILES: CC(C)C1CCC(C)C2(O)CC(=O)C=C12

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Tell me something about this molecule: <molecule_2d>

assistant: Lsrliqnncdcojg-cdmkhqonsa- is a natural product found in Dictyopteris divaricata with data available.
Molecule SMILES: Cc1cccc2c1C(=O)C1C(CCN3CCCC13)O2

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Describe this molecule: <molecule_2d> .

assistant: (7R,8S,9S)-Isoelaeocarpine is a natural product found in Elaeocarpus sphaericus, Elaeocarpus polydactylus, and Elaeocarpus angustifolius with data available.
Molecule SMILES: C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(NCC(C)C)=CC(=O)C1=O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Could you provide a description of this molecule <molecule_2d> ?

assistant: Smenospongorine is a natural product found in Smenospongia with data available.
Molecule SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)cc(OC)c1O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Describe this molecule: <molecule_2d> .

assistant: (1R,2S)-2-[4-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol is a natural product found in Tarenna attenuata with data available.
Molecule SMILES: COc1ccc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc1OC

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: (2S,3R,4S,5R,6S)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is a natural product found in Osmanthus heterophyllus with data available.
Molecule SMILES: CC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucuronopyranosyl-22-O-beta,beta-dimethylacryloyl-A1-barrigenol is a natural product found in Eryngium campestre with data available.
Molecule SMILES: COC(=O)C12CC3CC(C(C)O)C1N(CCc1c2[nH]c2ccc(O)cc12)C3

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Provide a brief overview of this molecule <molecule_2d> .

assistant: 10-Hydroxyheyneanine is a natural product found in Tabernanthe iboga and Tabernaemontana ventricosa with data available.
Molecule SMILES: CC1CN(C(C)CO)C(=O)CCCn2nncc2COC1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Provide a brief overview of this molecule <molecule_2d> .

assistant: N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide is an azamacrocycle and a lactam.
Molecule SMILES: C=C1CCC=C(C)CC=C2C(C(C)C)CCC2(C)CC1O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Describe this molecule: <molecule_2d> .

assistant: (1S,3aS,5S)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol is a natural product found in Clavularia inflata with data available.
Molecule SMILES: COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C3C4CC5CC(C4)CC3C5)cc2)c1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Could you give me a brief overview of this molecule <molecule_2d> ?

assistant: 3-[[2-[4-(2-adamantyl)phenoxy]-1-oxoethyl]amino]-4-hydroxybenzoic acid methyl ester is an amidobenzoic acid.
Molecule SMILES: O=C1CC(c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Provide a description of this molecule <molecule_2d> .

assistant: (2R)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one is a natural product found in Celastrus flagellaris with data available.
Molecule SMILES: CCCCCCC(C)C1CC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: (3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is a natural product found in Scopulariopsis brevicaulis with data available.
Molecule SMILES: CC1CCC2(C(=O)OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1(C)O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Provide a brief overview of this molecule <molecule_2d> .

assistant: Ilexoside VII is a natural product found in Ilex crenata with data available.
Molecule SMILES: C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Could you give me a brief overview of this molecule <molecule_2d> ?

assistant: pan FGFR Inhibitor PRN1371 is a highly specific covalent inhibitor of human fibroblast growth factor receptor types 1, 2, 3 and 4 (FGFR1-4) with potential antiangiogenic and antineoplastic activities. FGFR1-4 tyrosine kinase inhibitor PRN1371 specifically binds to a conserved cysteine residue in the glycine-rich loop in FGFRs and inhibits their tyrosine kinase activity, which may result in the inhibition of both tumor angiogenesis and tumor cell proliferation, and the induction of tumor cell death. FGFRs are a family of receptor tyrosine kinases, which may be upregulated in various tumor cell types and may be involved in tumor cell differentiation, proliferation and survival, and in tumor angiogenesis. This agent potently inhibits FGFR1-4 but does not inhibit other tyrosine kinases, even those that share the conserved cysteine, which may improve therapeutic responses and decrease toxicity when compared with less selective inhibitors.
Molecule SMILES: Nc1nc2c(c(=O)[nH]1)NC(C(O)C(O)CO)CN2

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Given the molecule <molecule_2d>, what can you tell me about it?

assistant: Tetrahydromonapterin is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.
Molecule SMILES: Nc1nc2c(c(=O)[nH]1)NC(C(O)C(O)CO)CN2

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: I'd like a short overview about this molecule <molecule_2d>. Can you do that?

assistant: Tetrahydromonapterin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Molecule SMILES: CC1NNC(Cc2cnc[nH]2)C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC2CSSCC(NC1=O)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCN)C(=O)NC(CCCNC(=N)N)C(=O)C(=O)C(Cc1ccc(O)cc1)NC2=O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Could you provide a description of this molecule <molecule_2d> ?

assistant: Balixafortide is under investigation in clinical trial NCT03786094 (Pivotal Study in HER2 Negative, Locally Recurrent or Metastatic Breast Cancer).
Molecule SMILES: CC1NNC(Cc2cnc[nH]2)C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC2CSSCC(NC1=O)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCN)C(=O)NC(CCCNC(=N)N)C(=O)C(=O)C(Cc1ccc(O)cc1)NC2=O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Could you give me a brief overview of this molecule <molecule_2d> ?

assistant: Balixafortide is an orally bioavailable inhibitor of CXC chemokine receptor 4 (CXCR4) with receptor binding and hematopoietic stem cell-mobilization activities. Balixafortide binds to the chemokine receptor CXCR4, thereby preventing the binding of stromal derived factor-1 (SDF-1 or CXCL12) to the CXCR4 receptor and subsequent receptor activation. This may induce the mobilization of hematopoietic stem and progenitor cells from the bone marrow into blood. CXCR4, a chemokine receptor belonging to the G protein-coupled receptor (GPCR) gene family, plays an important role in chemotaxis and angiogenesis and is upregulated in several tumor cell types; CXCL12/CXCR4 interaction induces retention of hematopoietic cells in the bone marrow.
Molecule SMILES: Cc1noc(C)c1CSc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: 4-chloro-N-[3-[(3,5-dimethyl-4-isoxazolyl)methylthio]-2-quinoxalinyl]benzenesulfonamide is a quinoxaline derivative.
Molecule SMILES: CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Given the molecule <molecule_2d>, what can you tell me about it?

assistant: (2S,3S,4R,4aS,6aS,6bS,8aS,12aR,14aS,14bS)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is a natural product found in Aster ageratoides with data available.
Molecule SMILES: C=C1C(O)CC(C)(C)C1CC1CC(O)C=C1C

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: godotol A is a natural product found in Pluchea arabica with data available.
Molecule SMILES: OCC(O)C1OC(OC2C(O)OC(C(O)CO)C2O)C(O)C1O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> What do you know about the molecule?

assistant: Beta-D-Galf-(1->2)-D-Galf is a glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactofuranose residue joined in sequence by a (1->2) glycosidic bond. It is functionally related to a beta-D-galactofuranose and a D-galactofuranose.
Molecule SMILES: CCC(C)C(=O)OC(C)c1cc2c(cc1OC)OC(C)(C)C=C2

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> What do you know about the molecule?

assistant: [(1R)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (2R)-2-methylbutanoate is a natural product found in Centromadia fitchii with data available.
Molecule SMILES: COc1c(C(CC(C)C)OCC(C)C)ccc(Oc2c(O)cc(C)cc2C=O)c1C(=O)O

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: Tenellic acid D is a natural product found in Dendrospora tenella with data available.
Molecule SMILES: COc1ccc(C2COc3cc(O)ccc3C2O)cc1OC

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> The above is a compound. Could you please tell me something about it?

assistant: 3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol is a member of flavonoids and an ether.
Molecule SMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: Provide a description of this molecule <molecule_2d> .

assistant: Ruxolitinib is a small molecule Janus kinase inhibitor that is used in the treatment of intermediate or high risk myelofibrosis and resistant forms of polycythemia vera and graft-vs-host disease. Ruxolitinib is associated with transient and usually mild elevations in serum aminotransferase during therapy and to rare instances of self-limited, clinically apparent idiosyncratic acute liver injury as well as to cases of reactivation of hepatitis B in susceptible individuals.
Molecule SMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> What do you know about the molecule?

assistant: Ruxolitinib is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles.
Molecule SMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: <molecule_2d> What do you know about the molecule?

assistant: Ruxolitinib, formerly known as INCB018424 or INC424, is an anticancer drug and a Janus kinase (JAK) inhibitor. It is a potent and selective inhibitor of JAK1 and JAK2, which are tyrosine kinases involved in cytokine signalling and hematopoiesis. Myeloproliferative neoplasms, such as myelofibrosis and polycythemia vera, are often characterized by aberrant activation of the JAK-STAT pathway, leading to abnormal blood cell counts and thrombotic complications. By inhibiting JAK1 and JAK2, ruxolitinib works to block the dysregulated cell signalling pathways and prevents abnormal blood cell proliferation. Due to a large number of patients with myeloproliferative neoplasms who have JAK2 mutations, ruxolitinib was the first ATP-competitive inhibitor of JAK1 and JAK2 ever developed.  Ruxolitinib was first approved for the treatment of adult patients with myelofibrosis by the FDA in 2011, followed by EMA's approval in 2012. In 2014, it was approved for the treatment of polycythemia vera in adults who have an inadequate response to or are intolerant of [hydroxyurea] and in 2019, ruxolitinib was approved for use in steroid-refractory acute graft-versus-host disease in adults and children. The topical formulation of ruxolitinib is used to treat atopic dermatitis and vitiligo. It is being investigated for other inflammatory skin conditions.  Ruxolitinib has been investigated to treat patients with coronavirus disease 2019 (COVID-19) accompanied by severe systemic hyperinflammation. In phase II clinical trials, ruxolitinib improved chest computed tomography and improved recovery in patients with lymphopenia. However, phase III clinical trials later determined that ruxolitinib was inadequate in meeting its primary endpoint of reducing the number of hospitalized COVID-19 patients who experienced severe complications thus the drug was not approved as a treatment for COVID-19.
Molecule SMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

system: You are a chemist. Now you are given a representation of a molecule. Please help me to understand the molecule.

user: I'd like a short overview about this molecule <molecule_2d>. Can you do that?

assistant: Ruxolitinib is a Kinase Inhibitor and Janus Kinase Inhibitor. The mechanism of action of ruxolitinib is as a Janus Kinase Inhibitor.