task stringclasses 72
values | x listlengths 1 574 | edge_index listlengths 2 2 | edge_attr listlengths 0 1.28k | additional_x listlengths 1 377 | additional_edge_index listlengths 2 2 | additional_edge_attr listlengths 0 780 | prompt_text stringlengths 131 6.25k | target_text stringlengths 28 6.14k | input_mol_string stringlengths 4 5.05k |
|---|---|---|---|---|---|---|---|---|---|
chebi-20-mol2text | [
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[
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[
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[
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[
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[
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[
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[
0,
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[
5,
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0,
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[
5,
0,
4,
5,
3,
0,
2,
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] | [
[
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[
1,
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] | [
[
0,
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[
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]
] | <s>[INST] I'd like a short overview about this molecule. Can you do that? <SELFIES> [C][C][=Branch1][C][=O][N][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carbohydrazide and a monocar... | <SELFIES> [C][C][=Branch1][C][=O][N][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] </SELFIES> |
chebi-20-mol2text | [
[
7,
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[
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2,
0,
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],
[
5,
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4,
5,
2,
0,
2,
0,
0
],
[
7,
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2,
5,
0,
0,
1,
0,
0
],
[
5,
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3,
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... | [
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4,
5,
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6,
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7,
7,
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4
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[
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6,
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7,
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8,
7,
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] | [
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[
0,
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[
0,
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[
0,
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1
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[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol></GRAPH> [/INST] | <DESCRIPTION> The molecule is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a hydroxyether, a primary alcohol and an aromatic ether. It derives from a phenol. </DESCRIPTION> </s> | <SELFIES> [O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] </SELFIES> |
chebi-20-mol2text | [
[
16,
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1,
5,
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0,
2,
0,
0
],
[
5,
0,
3,
5,
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0,
1,
1,
1
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[
5,
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3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
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3,
3,
4,
4,
5,
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6,
5,
7,
7,
8,
8,
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9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
8,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
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0,
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[
3,
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1
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[
3,
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1
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[
3,
0,
1
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[
3,
0,
1
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[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol>... | <DESCRIPTION> The molecule is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a ... | <SELFIES> [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
7,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
1
],
[
0,
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1
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[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Please give me some details about this molecule. <SELFIES> [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2].[Cl] </SELFIES... | <DESCRIPTION> The molecule is a hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist an... | <SELFIES> [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2].[Cl] </SELFIES> |
chebi-20-mol2text | [
[
6,
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3,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
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7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
10,
13,
9,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
21... | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
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1
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[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Could you give me a brief introduction to this molecule? <SELFIES> [N][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=Branch1][#Branch1][=C][R... | <DESCRIPTION> The molecule is an organic lithium salt. It has a role as a fluorochrome. It contains a lucifer yellow anion. It derives from a 4-amino-1,8-naphthalimide. </DESCRIPTION> </s> | <SELFIES> [N][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][Ring1][Ring1][O][C][Ring2][Ring1][#Branch1][=O].[Li+1]... |
chebi-20-mol2text | [
[
6,
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3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
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0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
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[
6,
0,
2,
5,
... | [
[
0,
1,
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3,
3,
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4,
5,
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6,
6,
7,
7,
8,
8,
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1,
9,
5
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[
1,
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1,
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2,
4,
3,
5,
4,
6,
5,
7,
6,
8,
7,
9,
8,
1,
9,
5,
9... | [
[
0,
0,
1
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[
0,
0,
1
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[
3,
0,
1
],
[
3,
0,
1
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[
3,
0,
1
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[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] I need a brief explanation of the molecule denoted in this SELFIES notation. <SELFIES> [N][C][=N][C][=N][C][=N][NH1][N][=C][Ring1][=Branch2][Ring1][Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><... | <DESCRIPTION> The molecule is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue.... | <SELFIES> [N][C][=N][C][=N][C][=N][NH1][N][=C][Ring1][=Branch2][Ring1][Branch1] </SELFIES> |
chebi-20-mol2text | [
[
6,
0,
4,
6,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
1,
4,
5,
1,
0,
2,
0,
1
],
[
7,
0,
2,
5,
0,
0,
2,
0,
1
],
[
5,
2,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
16,
18,
18,
19,
18,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Please give me some details about this molecule. <SELFIES> [NH3+1][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][NH3+1][C][... | <DESCRIPTION> The molecule is an organic cation obtained by protonation of the primary amino groups of kanamycin D. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin D. </DESCRIPTION> </s> | <SELFIES> [NH3+1][C][C@H1][O][C@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][Ring2][NH3+1][C@H1][Branch1][C][O][C@@... |
chebi-20-mol2text | [
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[
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[
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1,
1
],
[
5,
0,
3,
5,
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0,
1,
1,
1
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[
5,
0,
3,
5,
... | [
[
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1,
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2,
3,
3,
4,
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5,
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6,
7,
7,
8,
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11,
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12,
10,
13,
13,
14,
13,
15,
15,
16,
4,
17,
17,
18,
17,
19,
19,
1,
7,
3,
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[
0,
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[
0,
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[
3,
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[
3,
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1
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[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Could you give me a brief introduction to this molecule? <SELFIES> [N][C][=N][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] </SELFIES><GRAPH><mol><mol><mol><mol><mol>... | <DESCRIPTION> The molecule is a purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It is a beta-D-arabinoside and a purine nucleoside. </DESCRIPTION> <... | <SELFIES> [N][C][=N][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] </SELFIES> |
chebi-20-mol2text | [
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[
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[
5,
0,
4,
5,
3,
0,
2,
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] | [
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[
1,
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] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [O][=C][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][S][Ring1][Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mo... | <DESCRIPTION> The molecule is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhi... | <SELFIES> [O][=C][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][S][Ring1][Branch1] </SELFIES> |
chebi-20-mol2text | [
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[
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[
3,
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[
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[
5,
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4,
5,
3,
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1,
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[
0,
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[
0,
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] | <s>[INST] <SELFIES> [O][=C][N][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][/O][C][C][=C][C][Branch1][C][Br][=C][Branch1][Branch2][C][Branch1][C][Br][=C... | <DESCRIPTION> The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphe... | <SELFIES> [O][=C][N][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][/O][C][C][=C][C][Branch1][C][Br][=C][Branch1][Branch2][C][Branch1][C][Br][=C][Ring1][B... |
chebi-20-mol2text | [
[
5,
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[
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[
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[
5,
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[
7,
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[
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[
0,
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[
0,
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[
5,
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5,
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0,
2,
0,
0
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[
5,
0,
4,
5,
3,
0,
2,
0,
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[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Tell me something about this molecule: <SELFIES> [C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring. </DESCRIPTION> </s> | <SELFIES> [C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] </SELFIES> |
chebi-20-mol2text | [
[
5,
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[
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[
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[
5,
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4,
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2,
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2,
0,
0
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[
5,
2,
4,
5,
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17,
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20,
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[
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0,
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[
0,
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[
0,
0,
0
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[
0,
0,
1
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[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
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] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][NH2+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O].[O][=C][... | <DESCRIPTION> The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It contains a trifluoroacetate and ... | <SELFIES> [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][NH2+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O-1][C][Branch1][C][F]... |
chebi-20-mol2text | [
[
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[
5,
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1,
1,
1
],
[
5,
0,
3,
5,
1,
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1,
1,
1
],
[
5,
0,
3,
5,
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1,
1,
1
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[
5,
0,
3,
5,
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[
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[
1,
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1,
3,
2,
4,
3,
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[
1,
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[
1,
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1
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[
3,
0,
1
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[
3,
0,
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[
3,
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1
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[
3,
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[
0,
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[
0,
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1
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[
1,
2,
1
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[
1,
2,
1
],
[
0,
0,
1
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[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Tell me something about this molecule: <SELFIES> [O][=C][C][=C][Branch1][Ring2][/C][=N][/O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><... | <DESCRIPTION> The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic... | <SELFIES> [O][=C][C][=C][Branch1][Ring2][/C][=N][/O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] </SELFIES> |
chebi-20-mol2text | [
[
5,
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0,
2,
0,
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[
5,
0,
4,
5,
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2,
0,
1
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
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15,
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17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
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[
0,
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[
0,
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[
0,
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[
0,
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0,
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[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Tell me something about this molecule: <SELFIES> [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][C][O][Ring1][=N][O][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2] </SELFI... | <DESCRIPTION> The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maa... | <SELFIES> [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][C][O][Ring1][=N][O][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2] </SELFIES> |
chebi-20-mol2text | [
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[
5,
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0
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[
7,
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],
[
5,
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3,
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[
5,
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3,
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12,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
0,
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[
0,
0,
0
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[
1,
0,
1
],
[
1,
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1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
1,
1
],
[
1,
1,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Can you briefly describe the molecular encoded by this SELFIES notation? <SELFIES> [C][C][=Branch1][C][=O][/C][=C][Branch1][C][\O][C][C@][Branch1][C][O][C][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Ring1][Branch2][=C][Ring1][=N][C][C][=C][Branch1][C][C][C]... | <DESCRIPTION> The molecule is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, sugge... | <SELFIES> [C][C][=Branch1][C][=O][/C][=C][Branch1][C][\O][C][C@][Branch1][C][O][C][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Ring1][Branch2][=C][Ring1][=N][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Branch2][O][C][Branch1][C][C][=O] </SELFIE... |
chebi-20-mol2text | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
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9,
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13,
14,
14,
15,
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16,
14,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [O][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][... | <DESCRIPTION> The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is a conjugate base of an UDP-beta-L-arabinofuranose. </DESCRIPTION> </s> | <SELFIES> [O][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
6,
0,
2,
4,
0,
0,
1,
0,
1
],
[
5,
2,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
5,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
1,
1
],
[
1,
1,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [C][/C][=C][/N-1][C@H1][Branch2][=Branch1][#C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][... | <DESCRIPTION> The molecule is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an aden... | <SELFIES> [C][/C][=C][/N-1][C@H1][Branch2][=Branch1][#C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N... |
chebi-20-mol2text | [
[
6,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
13,
16,
16,
17,
17,
18,
17,
19,
17,
20,
20,
2... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] <SELFIES> [N][C][=N][C][=C][Branch2][Ring2][#C][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][N][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][NH1][Ring... | <DESCRIPTION> The molecule is a nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of a guanosine 5'-[beta,gamma-... | <SELFIES> [N][C][=N][C][=C][Branch2][Ring2][#C][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][N][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][... |
chebi-20-mol2text | [
[
6,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
10,
13,
13,
14,
14,
15,
14,
16,
14,
17,
17,
18,
17,
19,
7,
20,
20,
21... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] I need a brief explanation of the molecule denoted in this SELFIES notation. <SELFIES> [N][C][C][=C][N][Branch2][Ring2][=Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][R... | <DESCRIPTION> The molecule is a cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has a role as a bacterial metabolite. It is a cytidine 5'-phosphate and a monocarboxylic acid. It derives from a phosphonoformic acid and a cytidine 5'... | <SELFIES> [N][C][C][=C][N][Branch2][Ring2][=Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][N][=Ring2][Ring1][#Branch2] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][Ring1][O][C][=C... | <DESCRIPTION> The molecule is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside. </DESCRIPTION> </s> | <SELFIES> [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
7,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
14,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol>... | <DESCRIPTION> The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuram... | <SELFIES> [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
2,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
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0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [C][C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C... | <DESCRIPTION> The molecule is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope. </DESCRIPTION> </s> | <SELFIES> [C][C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][B... |
chebi-20-mol2text | [
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[
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[
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[
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[
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[
5,
0,
4,
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1,
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[
0,
0,
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[
0,
0,
0
]
] | <s>[INST] <SELFIES> [C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1]... | <DESCRIPTION> The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a pepti... | <SELFIES> [C][C][Branch1][C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][... |
chebi-20-mol2text | [
[
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[
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[
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[
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5,
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[
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17,
17,
18,
18,
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20,
20,
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[
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[
3,
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[
3,
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[
0,
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[
5,
0,
4,
5,
3,
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2,
0,
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[
5,
0,
4,
5,
3,
0,
2,
0,
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] | [
[
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],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [O][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1]... | <DESCRIPTION> The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. </DESCRIPTION> </s> | <SELFIES> [O][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][=N][Ring2]... |
chebi-20-mol2text | [
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[
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[
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[
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20,
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[
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[
5,
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[
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4,
5,
3,
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[
0,
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[
0,
0,
0
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] | <s>[INST] <SELFIES> [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][#C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Ri... | <DESCRIPTION> The molecule is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It deriv... | <SELFIES> [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][#C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Ring1][P][O]... |
chebi-20-mol2text | [
[
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[
5,
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1,
1,
1
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[
5,
0,
3,
5,
1,
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1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
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[
6,
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3,
5,
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[
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14,
14,
15,
14,
16,
14,
17,
7,
18,
18,
19,
18,
20,
20,
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[
1,
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[
1,
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[
3,
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3,
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[
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[
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0,
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[
5,
0,
4,
5,
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[
5,
0,
4,
5,
3,
0,
2,
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]
] | [
[
0,
1
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[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [O][=C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] </SELFIE... | <DESCRIPTION> The molecule is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-). </DESCRIPTION> </s> | <SELFIES> [O][=C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] </SELFIES> |
chebi-20-mol2text | [
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[
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[
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[
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[
7,
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12
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[
1,
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[
1,
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[
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[
1,
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[
0,
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[
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[
0,
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[
0,
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0
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[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Fe+2].[NH4+1].[NH4+1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous). </DESCRIPTION> </s> | <SELFIES> [O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Fe+2].[NH4+1].[NH4+1] </SELFIES> |
chebi-20-mol2text | [
[
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[
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[
7,
0,
2,
5,
1,
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[
5,
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4,
5,
2,
0,
2,
0,
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[
5,
0,
4,
5,
... | [
[
0,
1,
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1,
3,
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5,
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7,
6,
8,
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11,
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12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
21... | [
[
0,
0,
0
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[
0,
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[
0,
0,
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[
0,
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[
0,
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[
0,
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[
0,
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0,
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[
0,
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[
0,
0,
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[
0,
0,
0
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[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
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[
1,
0
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] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] <SELFIES> [C][C@@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone. </DESCRIPTION> </s> | <SELFIES> [C][C@@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O] </SELFIES> |
chebi-20-mol2text | [
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[
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[
5,
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3,
5,
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[
6,
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1,
1,
1
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[
5,
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3,
5,
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[
3,
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1
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[
3,
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1
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[
3,
0,
1
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[
0,
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1
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[
5,
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[
5,
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4,
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0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [N][#C][C][N][=C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][N] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mo... | <DESCRIPTION> The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is an aminoimidazole, a nitrile and a primary amino compound. </DESCRIPTION> </s> | <SELFIES> [N][#C][C][N][=C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][N] </SELFIES> |
chebi-20-mol2text | [
[
1,
0,
0,
5,
0,
0,
5,
0,
0
]
] | [
[],
[]
] | [] | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Could you give me a brief introduction to this molecule? <SELFIES> [3He] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol></GRAPH> [/INST] | <DESCRIPTION> The molecule is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It contains a helion. </DESCRIPTION> </s> | <SELFIES> [3He] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
9,
21... | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
1,
0,
0
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[
1,
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] <SELFIES> [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has a role as a plant metabolite, an antibacterial agent and an anti-in... | <SELFIES> [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C] </SELFIES> |
chebi-20-mol2text | [
[
6,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
4,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
17,
20,
20,
2... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Please provide a brief introduction to this molecule. <SELFIES> [N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][C][C][Branch1][C][S-1][=C][Branch1][C][S-1][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][... | <DESCRIPTION> The molecule is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)-bis(molybdopterin guanine dinucleot... | <SELFIES> [N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][C][C][Branch1][C][S-1][=C][Branch1][C][S-1][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
3,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
2,
1
],
[
1,
2,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
2,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [C][C][N][/C][=Branch2][Ring1][Ring1][=C][\C][=C][\C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol... | <DESCRIPTION> The molecule is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion. </DESCRIPTION> </s> | <SELFIES> [C][C][N][/C][=Branch2][Ring1][Ring1][=C][\C][=C][\C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
2,
4,
5,
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
7,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][R... | <DESCRIPTION> The molecule is a limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has a role as an anti-inflammatory agent, an insecticide and a plant metabolite. It is an acetate ester, a cyclic terpe... | <SELFIES> [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=N][C@@][Ring1][P][Ring2][Ri... |
chebi-20-mol2text | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
15,
0,
2,
5,
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
7,
19,
19,
20,
19,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Tell me something about this molecule: <SELFIES> [O][=C][Branch1][C][O][C][S][C][=C][C][Branch2][Ring1][C][N][=C][S][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl... | <SELFIES> [O][=C][Branch1][C][O][C][S][C][=C][C][Branch2][Ring1][C][N][=C][S][C][=Branch1][C][=O][N][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Cl] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
2,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
2,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
4,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
17,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] <SELFIES> [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][... | <DESCRIPTION> The molecule is a 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has a role as an animal metabol... | <SELFIES> [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch3][Ring1][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
15,
17,
8,
18,
18,
19,
18,
20,
20,
21,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][... | <DESCRIPTION> The molecule is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone. </DESCRIPTION> </s> | <SELFIES> [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O] </SELFIES> |
chebi-20-mol2text | [
[
0,
0,
1,
5,
0,
0,
5,
0,
0
],
[
5,
0,
4,
5,
0,
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0,
0
],
[
0,
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[
0,
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1,
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[
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20,
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2... | [
[
0,
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[
0,
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[
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[
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[
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[
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[
0,
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[
0,
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[
0,
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[
0,
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[
5,
0,
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0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Please provide a brief introduction to this molecule. <SELFIES> [2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][... | <DESCRIPTION> The molecule is a C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has a role as a bacterial metabolite and a fungal metabolite. It is a deuterated fatty acid, a long-chain fatty acid and a straight-chain saturated fatty acid. It derives from ... | <SELFIES> [2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch... |
chebi-20-mol2text | [
[
7,
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0,
1,
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],
[
5,
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5,
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[
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1,
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[
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4,
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[
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6,
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[
1,
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[
1,
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[
0,
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[
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[
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[
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[
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[
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] I'd like a short overview about this molecule. Can you do that? <SELFIES> [O][=C][Branch1][C][O][C@@H1][C][N][C][C][N][Ring1][=Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a piperazine-2-carboxylic acid having (S)-configuration. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is an enantiomer of a (R)-piperazine-2-carboxylic acid. It is a tautomer of a (S)-piperazine-2-carboxylic acid zwitterion. </DESCRIPTION> </s> | <SELFIES> [O][=C][Branch1][C][O][C@@H1][C][N][C][C][N][Ring1][=Branch1] </SELFIES> |
chebi-20-mol2text | [
[
7,
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5,
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],
[
5,
0,
3,
5,
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1,
1,
1
],
[
6,
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3,
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1,
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1,
1,
1
],
[
5,
0,
3,
5,
0,
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1,
1,
1
],
[
7,
0,
1,
5,
... | [
[
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[
1,
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2,
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2,
4,
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5,
3,
6,
5,
7,
6,
8,
7,
9,
... | [
[
1,
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1
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[
1,
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1
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[
3,
0,
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],
[
3,
0,
1
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[
3,
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[
3,
0,
1
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[
1,
0,
1
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[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [O][=C][NH1][C][=Branch1][C][=O][C][=N][C][=N][N][=C][Ring1][=Branch1][NH1][Ring1][O] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound. </DESCRIPTION> </s> | <SELFIES> [O][=C][NH1][C][=Branch1][C][=O][C][=N][C][=N][N][=C][Ring1][=Branch1][NH1][Ring1][O] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
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0,
0
],
[
6,
0,
4,
6,
1,
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2,
0,
0
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[
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5,
3,
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[
5,
1,
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[
5,
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5,
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5,
7,
6,
8,
7,
9,
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[
0,
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[
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[
0,
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[
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[
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[
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [C][NH1+1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><... | <DESCRIPTION> The molecule is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine. </DESCRIPTION> </s> | <SELFIES> [C][NH1+1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1] </SELFIES> |
chebi-20-mol2text | [
[
7,
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[
5,
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0,
0
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[
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5,
1,
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[
5,
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4,
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[
7,
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[
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4,
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3,
6,
5,
7,
6,
8,
7,
9,
8,
10,
9,
6,
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[
1,
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1
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[
1,
0,
1
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[
0,
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[
0,
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1
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[
0,
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[
0,
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0
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] <SELFIES> [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][N][=C][NH1][Ring1][Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol></GRAPH> What do you know about the molecule... | <DESCRIPTION> The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It d... | <SELFIES> [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][N][=C][NH1][Ring1][Branch1] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
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1,
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2,
2,
3,
3,
4,
4,
5,
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6,
6,
7,
7,
8,
8,
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9,
10,
10,
11,
11,
12,
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13,
13,
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14,
15,
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16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
1,
2,
1
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[
1,
2,
1
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[
0,
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1
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[
0,
0,
1
],
[
1,
2,
1
],
[
1,
2,
1
],
[
0,
0,
0
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[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [C][C][/C][=Branch2][Ring1][S][=C][\C][=C][\C@@H1][C][=C][C@@H1][C@@H1][Branch1][Ring1][C][C][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@H1][O][C@@H1][Branch1][#Branch2][C@@H1][Branch1... | <DESCRIPTION> The molecule is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,... | <SELFIES> [C][C][/C][=Branch2][Ring1][S][=C][\C][=C][\C@@H1][C][=C][C@@H1][C@@H1][Branch1][Ring1][C][C][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@H1][O][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][O][C] </SELFIE... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
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4,
11,
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5
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
... | [
[
0,
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[
0,
0,
0
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[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Tell me something about this molecule: <SELFIES> [C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][=N] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mo... | <DESCRIPTION> The molecule is a member of the class of 1,2,4-triazines that is metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of metamitron. It has a role as a marine xenobiotic metabolite. It derives from a metamitron. </DESCRIPTION> </s> | <SELFIES> [C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][=N] </SELFIES> |
chebi-20-mol2text | [
[
5,
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4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
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2,
0,
0
],
[
5,
2,
4,
5,
1,
0,
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1
],
[
5,
2,
4,
5,
1,
0,
2,
0,
1
],
[
7,
0,
2,
5,
... | [
[
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5,
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5,
8,
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10,
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10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [C][N][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring1][=N][C@H1][Ring2][Ring1][Ring2][O].[Cl].[Cl].[O].[O].[O].[O].[O] <... | <DESCRIPTION> The molecule is a hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It is a hydrate and a hydrochloride. It contains a spectinomyc... | <SELFIES> [C][N][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring1][=N][C@H1][Ring2][Ring1][Ring2][O].[Cl].[Cl].[O].[O].[O].[O].[O] </SELFIES> |
chebi-20-mol2text | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
2,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
17,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][S] </SELFIES><GRAPH><mol><m... | <DESCRIPTION> The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine 5'-diphosphate; major species at pH 7.3. It is a conjugate base of a 2'-deoxyinosine-5'-diphosphate. </DESCRIPTION> </s> | <SELFIES> [O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][S] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
7,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] I'd like a short overview about this molecule. Can you do that? <SELFIES> [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][O][=C][Ring1][#Branch1][/C][=C][/C][Branch1][C][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] </SELFIES><GRAPH><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineop... | <SELFIES> [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][O][=C][Ring1][#Branch1][/C][=C][/C][Branch1][C][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
9,
15,
15,
16,
15,
17,
17,
18,
18,
19,
18,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][B... | <DESCRIPTION> The molecule is a glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has a role as a plant metabolite, an anti-inflammatory agent, an antineoplastic agent and an apoptosis inducer. It deri... | <SELFIES> [C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
2,
0,
0
],
[
14,
0,
4,
5,
0,
0,
2,
0,
0
],
[
15,
0,
1,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
3,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
14,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] I need a brief explanation of the molecule denoted in this SELFIES notation. <SELFIES> [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mo... | <DESCRIPTION> The molecule is an organic thiophosphate, an organothiophosphate insecticide and a pyridazinone. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one. </DESCRIPTION> </s> | <SELFIES> [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] </SELFIES> |
chebi-20-mol2text | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
14,
0,
4,
5,
0,
0,
2,
0,
0
],
[
7,
0,
1,
4,
0,
0,
2,
0,
0
],
[
7,
0,
1,
4,
0,
0,
2,
0,
0
],
[
7,
0,
2,
5,
... | [
[
0,
1,
1,
2,
1,
3,
1,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
10,
18,
13
],
[
1... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Here is a molecule represented with SELFIES: <SELFIES> [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol... | <DESCRIPTION> The molecule is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate. </DESCRIPTION> </s> | <SELFIES> [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] </SELFIES> |
chebi-20-mol2text | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
1,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
15,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C]... | <DESCRIPTION> The molecule is a fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein. </DESCRIPTION> </s> | <SELFIES> [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
1,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
8,
11,
6,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
15,
18,
18,
19,
19,
20,
20,
21,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [C][C][=C][N][Branch2][O][P][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch2][#Branch2][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][R... | <DESCRIPTION> The molecule is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group. </DESCRIPTION> </s> | <SELFIES> [C][C][=C][N][Branch2][O][P][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch2][#Branch2][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][O][C@@H1][Ring1][=C][C][O][P][=Br... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
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7,
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14,
14,
15,
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17,
17,
18,
18,
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19,
10,
19,
1... | [
[
0,
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[
0,
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[
0,
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],
[
0,
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[
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[
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[
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[
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] <SELFIES> [C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2].[Cl] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mo... | <DESCRIPTION> The molecule is a hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.1.4.* (phosphoric diester hydrol... | <SELFIES> [C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2].[Cl] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Describe this molecule: <SELFIES> [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol>... | <DESCRIPTION> The molecule is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene. </DESC... | <SELFIES> [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
15,
0,
2,
5,
0,
0,
2,
0,
1
],
[
5,
2,
4,
5,
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
5,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Please give me some details about this molecule. <SELFIES> [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C]... | <DESCRIPTION> The molecule is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-). </DESCRIPTION> </s> | <SELFIES> [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Bra... |
chebi-20-mol2text | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
4,
7,
6,
1,
7
]
] | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Tell me something about this molecule: <SELFIES> [O][=C][C][=C][C][Branch1][C][O][=C][NH1][Ring1][#Branch1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol></GRAPH> [/INST] | <DESCRIPTION> The molecule is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite. </DESCRIPTION> </s> | <SELFIES> [O][=C][C][=C][C][Branch1][C][O][=C][NH1][Ring1][#Branch1] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
6,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
17,
19,
19,
20,
11,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Can you briefly describe the molecular encoded by this SELFIES notation? <SELFIES> [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][Ring1][Branch2][O][C][O][Ring1][=C] </S... | <DESCRIPTION> The molecule is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) ... | <SELFIES> [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][Ring1][Branch2][O][C][O][Ring1][=C] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
6,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
4,
7,
7,
8,
8,
9,
7,
10,
10,
11,
10,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
7,
4,
8,
7,
9,
8,
10,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] I'd like a short overview about this molecule. Can you do that? <SELFIES> [C][C][=NH1+1][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol>... | <DESCRIPTION> The molecule is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal. </DESCRIPTION> </s> | <SELFIES> [C][C][=NH1+1][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O] </SELFIES> |
chebi-20-mol2text | [
[
6,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
6,
16,
16,
17,
17,
18,
17,
19,
19,
1,
3,
16,
... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] May I have a capsulized explanation for this molecule? <SELFIES> [N][C][=N][C][NH1][C][=C][Branch1][=C][C][NH2+1][C@H1][C][=C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][C][=Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a queuine. </DESCRIPTION> </s> | <SELFIES> [N][C][=N][C][NH1][C][=C][Branch1][=C][C][NH2+1][C@H1][C][=C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][C][=Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
3,
6,
6,
7
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
3,
7,
6
]
] | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Please give me some details about this molecule. <SELFIES> [C][=C][C][C][Branch1][Ring1][C][C][C][C] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol></GRAPH> [/INST] | <DESCRIPTION> The molecule is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has a role as a metabolite. It derives from a hydride of a 1-hexene. </DESCRIPTION> </s> | <SELFIES> [C][=C][C][C][Branch1][Ring1][C][C][C][C] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
11,
17,
17,
18,
18,
19,
18,
20,
1,
6,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [C][C][C][=C][Branch1][C][C][N][C][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=N+1][Ring1][#Branch2][B-1][Ring1][=C][Branch1][C][F][F] </SELFIES><GRAPH><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><mol><m... | <DESCRIPTION> The molecule is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. </DESCRIPTION> </s> | <SELFIES> [C][C][C][=C][Branch1][C][C][N][C][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=N+1][Ring1][#Branch2][B-1][Ring1][=C][Branch1][C][F][F] </SELFIES> |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
1,
4,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
11,
14,
14,
15,
15,
16,
15,
17,
15,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] Can you briefly describe the molecular encoded by this SELFIES notation? <SELFIES> [C][C][=C][N][Branch2][Branch1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@H1][Branch1][C][C][C@@H1]... | <DESCRIPTION> The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose. </DESCRIPTION> </s> | <SELFIES> [C][C][=C][N][Branch2][Branch1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][O][O... |
chebi-20-mol2text | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
7,
0,
2,
5,
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
7,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
]
] | [
[
0,
1
],
[
1,
0
]
] | [
[
0,
0,
0
],
[
0,
0,
0
]
] | <s>[INST] What can you tell me about this molecule? <SELFIES> [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Ring1][C] </SELFIES><GRAPH><mol><mol><... | <DESCRIPTION> The molecule is a pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has a role as a plant metabolite. It is a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a pentahydroxyflavanone, a monomethoxyflavanone, a secondary alpha-hydroxy ketone and a mem... | <SELFIES> [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Ring1][C] </SELFIES> |
End of preview. Expand in Data Studio
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Check out the documentation for more information.
Mol-LLM data
Use the accompanying submission code at commit ae8a2acbb9a521f919f9b50876f83cdfbf43c713.
All training upsampling repetitions are removed: only molpo_dup_idx == 0 remains. There are 2,818,007 training rows and 152,482 evaluation rows. Identical records already present in the original datasets are preserved. This is an unupsampled release; the supplied trained checkpoints retain their original training history.
train/ and test/ contain prepared Parquet partitions. sources/train/ and selections/ reconstruct the training partition through python -m data.builders.hard_negative --source /path/to/bundle/sources --pairs /path/to/bundle/selections --output /path/to/new/train --workers 8. Selection indices refer to the unchanged canonical TRAIN partition. Each retained instance keeps all three reject slots.
Run sha256sum -c SHA256SUMS before loading. validation.json describes verification coverage. There is no separate validation partition.
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