id large_stringlengths 36 36 | query large_stringlengths 226 4.07k | response large_stringlengths 0 534 | scoring_context large_stringlengths 82 1.13k ⌀ | task large_stringclasses 4
values | subtask large_stringclasses 19
values | gt large_stringlengths 0 273 | raw_cot large_stringlengths 0 43k | struct_cot large_stringlengths 144 10.4k | meta large_stringlengths 58 1.13k | source_file large_stringclasses 20
values | dedup_key large_stringlengths 8 779 | ground_truth large_stringlengths 0 520 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
bb402b09-18b2-46bb-9492-8e8e406a688a | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)cc(C(=O)O)c1Cl"} | {"source_smiles": "CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)ccc1Cl", "reference": "CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)cc(C(=O)O)c1Cl", "added_group": "carboxyl"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a carboxyl group to the given SMILES string. First, I need to analyze the original molecule. The SMILES is CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)ccc1Cl. Breaking this down, there's a cyclohexane-like ring with an ammonium group (NH2+), a carbonyl (C=O) attached to the rin... | {"molecule_analysis": "The input molecule contains a cyclohexane ring with an ammonium group ([NH2+]), a ketone (C=O), and an amide (C(=O)N) linked to a substituted benzene ring. The benzene ring has a urea-like group (C(N)=O) and a chlorine substituent. The primary functional groups are ammonium, ketone, amide, and ur... | {"molecule": "CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)ccc1Cl", "added_group": "carboxyl.", "reference": "CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)cc(C(=O)O)c1Cl"} | mol_edit/add.json | CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)ccc1Cl | CC1[NH2+]CCC1C(=O)Nc1cc(C(N)=O)cc(C(=O)O)c1Cl | |
3fbc9069-ab7f-40ad-bb64-179f281541ce | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)CCC=O)cc1)Cc1ccc([N+](=O)[O-])cc1"} | {"source_smiles": "CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)C)cc1)Cc1ccc([N+](=O)[O-])cc1", "reference": "CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)CCC=O)cc1)Cc1ccc([N+](=O)[O-])cc1", "added_group": "aldehyde"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an aldehyde group to the given SMILES string. First, I need to analyze the original molecule's structure. The SMILES is CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)C)cc1)Cc1ccc([N+](=O)[O-])cc1. Let me break it down.
Looking at the functional groups: there are ester grou... | {"molecule_analysis": "The input molecule contains ester groups (CCOC=O), ketones (C=O), a nitro group ([N+](=O)[O-]), and a tertiary amine (N(C)C) attached to a benzene ring. The tertiary amine is part of the structure 'c1ccc(N(C)C)cc1'.", "function_group_introduce_strategy": "The aldehyde group (-CHO) can be introduc... | {"molecule": "CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)C)cc1)Cc1ccc([N+](=O)[O-])cc1", "added_group": "aldehyde.", "reference": "CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)CCC=O)cc1)Cc1ccc([N+](=O)[O-])cc1"} | mol_edit/add.json | CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)C)cc1)Cc1ccc([N+](=O)[O-])cc1 | CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccc(N(C)CCC=O)cc1)Cc1ccc([N+](=O)[O-])cc1 | |
315ba449-d2a8-4dbc-96fd-66d557ffbacb | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccc(O)cc3)c2c1"} | {"source_smiles": "CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1", "reference": "CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccc(O)cc3)c2c1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided a SMILES string and wants to add a hydroxyl group. The given SMILES is CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1. The functional group to add is hydroxyl.
First, I need to analyze the original molecule's structure. Let's break down the SMILES. Starting... | {"molecule_analysis": "The molecule contains a branched alkyl chain (CC(C)CCN), an amide group (C(=O)), an ester linkage (COC(=O)), and a bicyclic aromatic system with an isoxazole ring (c1ccc2noc(-c3ccccc3)c2c1). The substituent -c3ccccc3 is a benzene ring attached to the isoxazole ring.", "function_group_introduce_st... | {"molecule": "CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1", "added_group": "hydroxyl.", "reference": "CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccc(O)cc3)c2c1"} | mol_edit/add.json | CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1 | CC(C)CCNC(=O)COC(=O)c1ccc2noc(-c3ccc(O)cc3)c2c1 | |
3ddbe57c-68ee-4236-98d0-367caf02a6fd | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]"} | {"source_smiles": "CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(C)C(=O)[O-]", "reference": "CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES string. The input molecule is a peptide or something similar with multiple amide bonds and various side chains. The functional group to add is benzene, which is an aromatic ring.
First, I need to analyze the existing... | {"molecule_analysis": "The input molecule is a complex peptide-like structure containing multiple amide bonds (NC=O), a tertiary amine group ([NH3+]), a carboxylate group ([O-]), and a proline-like cyclic secondary amine (C1CCCN1). It also has branched alkyl chains (e.g., CC(C)) and a glutamine-like side chain (CCC(N)=... | {"molecule": "CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(C)C(=O)[O-]", "added_group": "benzene", "reference": "CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]"} | mol_edit/add.json | CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(C)C(=O)[O-] | CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-] | |
fb938603-35ee-48f8-a23a-f2378e3124bc | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCCCCCCCC(CCC(CCCCC)c1ccccc1)C(=O)OCCCCCCCC"} | {"source_smiles": "CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCC", "reference": "CCCCCCCCCCC(CCC(CCCCC)c1ccccc1)C(=O)OCCCCCCCC", "added_group": "benzene"} | mol_edit | add | Okay, let's see. The user wants to add a benzene ring to the given SMILES structure. The input molecule is CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCC. First, I need to analyze the existing structure.
Looking at the SMILES, the main chain is a long carbon chain. The central part is C(CCCCCCCC)C(=O)OCCCCCCCC. The central carbo... | {"molecule_analysis": "The input molecule is a branched ester with a central carbon connected to: (1) a long alkyl chain (CCCCCCCCCC), (2) another alkyl chain (CCCCCCCC), and (3) an ester group (C(=O)OCCCCCCCC). The functional groups include an ester group and multiple alkyl chains.", "function_group_introduce_strategy... | {"molecule": "CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCC.", "added_group": "benzene", "reference": "CCCCCCCCCCC(CCC(CCCCC)c1ccccc1)C(=O)OCCCCCCCC"} | mol_edit/add.json | CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCC | CCCCCCCCCCC(CCC(CCCCC)c1ccccc1)C(=O)OCCCCCCCC | |
8d2c0411-314e-4cbe-8a41-056b8ba80d49 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1nc(CCNC(=O)c2ccc(NCCO)c(C)c2)no1"} | {"source_smiles": "CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C", "reference": "Cc1nc(CCNC(=O)c2ccc(NCCO)c(C)c2)no1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a hydroxyl group (-OH) to the given SMILES string: CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C. I need to figure out where to add it and then generate the modified SMILES.
First, I'll analyze the original molecule. Breaking down the SMILES, there's an ethylamine group (CCN- ... | {"molecule_analysis": "The input molecule (CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C) contains an aromatic benzene ring substituted with: (1) a secondary ethylamine group (CCN-), (2) a methyl group, (3) an amide-linked side chain (C(=O)NCCc2noc(C)n2) with a nitroso (N=O) heterocycle. Key functional groups: aromatic rings, amide... | {"molecule": "CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C", "added_group": "hydroxyl.", "reference": "Cc1nc(CCNC(=O)c2ccc(NCCO)c(C)c2)no1"} | mol_edit/add.json | CCNc1ccc(C(=O)NCCc2noc(C)n2)cc1C | Cc1nc(CCNC(=O)c2ccc(NCCO)c(C)c2)no1 | |
3c1ed9e8-178f-4732-8b8f-37f114ac9840 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOC(=O)C(C)OC(=O)OC(S)(C#N)c1ccccc1"} | {"source_smiles": "CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1", "reference": "CCOC(=O)C(C)OC(=O)OC(S)(C#N)c1ccccc1", "added_group": "thiol"} | mol_edit | add | Okay, let's tackle this problem. The user provided the SMILES string CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1 and wants to add a thiol group. Let me start by analyzing the structure.
First, I need to parse the SMILES. Breaking it down: CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1. The molecule has an ethyl group (CCO-), then an ester g... | {"molecule_analysis": "The input molecule CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1 contains an ethyl group (CCO), two ester groups (C(=O)O), a methyl branch (C(C)), a cyano-substituted methoxy group (OC(C#N)), and a benzene ring. The cyano group (C#N) is attached to the methoxy carbon, which is also bonded to the benzene ring... | {"molecule": "CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1", "added_group": "thiol.", "reference": "CCOC(=O)C(C)OC(=O)OC(S)(C#N)c1ccccc1"} | mol_edit/add.json | CCOC(=O)C(C)OC(=O)OC(C#N)c1ccccc1 | CCOC(=O)C(C)OC(=O)OC(S)(C#N)c1ccccc1 | |
5e588180-b55e-4970-a623-7e63a4157ada | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C1OCC(c2ccccc2)C2(CC2)N1c1cccc(Br)c1"} | {"source_smiles": "O=C1OCCC2(CC2)N1c1cccc(Br)c1", "reference": "O=C1OCC(c2ccccc2)C2(CC2)N1c1cccc(Br)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants me to add a benzene ring to the given SMILES structure: O=C1OCCC2(CC2)N1c1cccc(Br)c1. Hmm, first, I need to understand the original molecule's structure.
Starting with the SMILES notation. The molecule has a lactam ring (since there's an O=C1O...N1 structure... | {"molecule_analysis": "The input molecule (O=C1OCCC2(CC2)N1c1cccc(Br)c1) contains a bicyclic structure: a lactam ring (O=C1...N1) fused with a cyclopropane ring (CCC2(CC2)). The bromine-substituted benzene (c1cccc(Br)c1) is attached to the nitrogen. Key functional groups include an amide, cyclopropane, and aryl bromide... | {"molecule": "O=C1OCCC2(CC2)N1c1cccc(Br)c1", "added_group": "benzene", "reference": "O=C1OCC(c2ccccc2)C2(CC2)N1c1cccc(Br)c1"} | mol_edit/add.json | O=C1OCCC2(CC2)N1c1cccc(Br)c1 | O=C1OCC(c2ccccc2)C2(CC2)N1c1cccc(Br)c1 | |
553e2454-f260-4fd0-9896-748d2a0b4b0d | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1c(CC(=O)[O-])nn2c1CCC2O"} | {"source_smiles": "Cc1c(CC(=O)[O-])nn2c1CCC2", "reference": "Cc1c(CC(=O)[O-])nn2c1CCC2O", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The input SMILES is Cc1c(CC(=O)[O-])nn2c1CCC2, and we need to add a hydroxyl group.
First, I need to analyze the structure. Let me parse the SMILES. The molecule has a ring structure. Starting with "c1c...nn2c1CCC2". It looks like a bicyclic system with a five-membered ring connected t... | {"molecule_analysis": "The input molecule (SMILES: Cc1c(CC(=O)[O-])nn2c1CCC2) contains a bicyclic system with a fused five-membered ring (containing two nitrogens and a methyl group) and a three-membered ring. The substituents include a carboxylate group (CC(=O)[O-]) and a methyl group. The three-membered ring is forme... | {"molecule": "Cc1c(CC(=O)[O-])nn2c1CCC2", "added_group": "hydroxyl.", "reference": "Cc1c(CC(=O)[O-])nn2c1CCC2O"} | mol_edit/add.json | Cc1c(CC(=O)[O-])nn2c1CCC2 | Cc1c(CC(=O)[O-])nn2c1CCC2O | |
5ec00389-517e-4d2a-804a-0ff654e59335 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(N)Cc1ccn2c(n1)nc1c3ccccc3[nH]c12"} | {"source_smiles": "CCCc1ccn2c(n1)nc1c3ccccc3[nH]c12", "reference": "CC(N)Cc1ccn2c(n1)nc1c3ccccc3[nH]c12", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an amine group to the given SMILES string. The input molecule is CCCc1ccn2c(n1)nc1c3ccccc3[nH]c12. First, I need to analyze the structure.
Looking at the SMILES, the molecule starts with CCC, which is a propyl chain. Then there's a cyclic structure. Breaking it do... | {"molecule_analysis": "The input molecule contains a bicyclic aromatic heterocyclic system with multiple nitrogen atoms (likely a pyrrolopyrimidine core). The substituents include a propyl chain (CCC) attached to the aromatic system and an [nH] group (secondary amine) within the bicyclic structure.", "function_group_in... | {"molecule": "CCCc1ccn2c(n1)nc1c3ccccc3[nH]c12.", "added_group": "amine", "reference": "CC(N)Cc1ccn2c(n1)nc1c3ccccc3[nH]c12"} | mol_edit/add.json | CCCc1ccn2c(n1)nc1c3ccccc3[nH]c12 | CC(N)Cc1ccn2c(n1)nc1c3ccccc3[nH]c12 | |
48b98187-57e4-4e4d-ac11-0676456d8910 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(OC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O)c1ccccc1"} | {"source_smiles": "CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O", "reference": "CC(OC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O)c1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the given SMILES string. The input molecule is CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O, and the functional group to add is benzene.
First, I need to analyze the structure of the molecule. Let me parse the SMILES. The molecule has an ethyl gro... | {"molecule_analysis": "The input molecule contains an ethyl group (CCO-), a bicyclic ketone system (C2=O), a substituted benzene ring (c1ccc(-c3cccc(C#N)c3)cc1), and a cyano group (C#N). The bicyclic framework includes a cyclohexane ring fused to a ketone-bearing structure.", "function_group_introduce_strategy": "The b... | {"molecule": "CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O", "added_group": "benzene", "reference": "CC(OC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O)c1ccccc1"} | mol_edit/add.json | CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O | CC(OC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C2=O)c1ccccc1 | |
4698e715-af2d-4f56-9358-c3a832b3f3bb | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cc(-c2snnc2C2CCN(C(=O)C(CCc3ccccc3)c3ccccc3)CC2)on1"} | {"source_smiles": "CCC(C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1", "reference": "Cc1cc(-c2snnc2C2CCN(C(=O)C(CCc3ccccc3)c3ccccc3)CC2)on1", "added_group": "benzene"} | mol_edit | add | Okay, let's start by looking at the input molecule's SMILES: CCC(C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1. I need to add a benzene ring to this molecule. First, I'll analyze the existing functional groups and structure.
The molecule has an amide group (C(=O)N) connected to a cyclohexane ring (N1CCC...CC1). There's a... | {"molecule_analysis": "The input molecule contains an amide group (C=O bonded to N), a cyclohexane ring (N1CCC...CC1), a thiophene-isoxazole fused system (c2nnsc2-c2cc(C)no2), a propyl chain (CCC), and a terminal benzene ring (c1ccccc1). The core structure is centered around a tertiary carbon connected to the propyl ch... | {"molecule": "CCC(C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1.", "added_group": "benzene", "reference": "Cc1cc(-c2snnc2C2CCN(C(=O)C(CCc3ccccc3)c3ccccc3)CC2)on1"} | mol_edit/add.json | CCC(C(=O)N1CCC(c2nnsc2-c2cc(C)no2)CC1)c1ccccc1 | Cc1cc(-c2snnc2C2CCN(C(=O)C(CCc3ccccc3)c3ccccc3)CC2)on1 | |
dae6c4fa-4e13-44c2-8156-af2b788d1f33 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)(C)C1=C(c2ccccc2)C[NH+](CCN2CCC([NH3+])CC2)CC1"} | {"source_smiles": "CC(C)(C)C1=CC[NH+](CCN2CCC([NH3+])CC2)CC1", "reference": "CC(C)(C)C1=C(c2ccccc2)C[NH+](CCN2CCC([NH3+])CC2)CC1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES string: CC(C)(C)C1=CC[NH+](CCN2CCC([NH3+])CC2)CC1. The target functional group is benzene.
First, I need to analyze the original molecule. The SMILES starts with CC(C)(C), which is a tert-butyl group attached to a c... | {"molecule_analysis": "The input molecule contains a cyclohexene ring (due to the C1=CC...CC1 pattern) with a tert-butyl group (CC(C)(C)C), a protonated secondary amine ([NH+]), and a side chain containing a tertiary ammonium group ([NH3+]) connected via a piperazine-like structure (CCN2CCC...CC2). The cyclohexene ring... | {"molecule": "CC(C)(C)C1=CC[NH+](CCN2CCC([NH3+])CC2)CC1", "added_group": "benzene", "reference": "CC(C)(C)C1=C(c2ccccc2)C[NH+](CCN2CCC([NH3+])CC2)CC1"} | mol_edit/add.json | CC(C)(C)C1=CC[NH+](CCN2CCC([NH3+])CC2)CC1 | CC(C)(C)C1=C(c2ccccc2)C[NH+](CCN2CCC([NH3+])CC2)CC1 | |
3469d005-785c-40d1-9a45-c53055d2b2b3 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCC(=CS(=O)(=O)c1ccc(C)c(-c2ccccc2)c1)[NH+]1CCCC1"} | {"source_smiles": "CCCCC(=CS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1", "reference": "CCCCC(=CS(=O)(=O)c1ccc(C)c(-c2ccccc2)c1)[NH+]1CCCC1", "added_group": "benzene"} | mol_edit | add | Okay, so I need to add a benzene ring to the given SMILES structure. Let me start by looking at the original molecule: CCCCC(=CS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1. Breaking this down, the main chain seems to be a pentyl group (CCCCC) attached to a thioester group (C=S) which is connected to a sulfonyl group (S(=O)(=O)). T... | {"molecule_analysis": "The input molecule contains a pentyl chain (CCCCC) connected to a thiocarbonyl group (=C-S) attached to a sulfonyl group (S(=O)(=O)) and a benzene ring (c1ccc(C)cc1) with a methyl substituent. The structure also includes a pyrrolidinium ring ([NH+]1CCCC1). The existing benzene ring has a methyl g... | {"molecule": "CCCCC(=CS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1", "added_group": "benzene", "reference": "CCCCC(=CS(=O)(=O)c1ccc(C)c(-c2ccccc2)c1)[NH+]1CCCC1"} | mol_edit/add.json | CCCCC(=CS(=O)(=O)c1ccc(C)cc1)[NH+]1CCCC1 | CCCCC(=CS(=O)(=O)c1ccc(C)c(-c2ccccc2)c1)[NH+]1CCCC1 | |
c1f15841-4b47-42a1-9bd4-d60e2d7010c5 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1"} | {"source_smiles": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1", "reference": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group to the given SMILES string. First, I need to analyze the existing molecule to understand where the functional groups are and identify possible sites for adding the hydroxyl.
Looking at the SMILES: CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)OCC... | {"molecule_analysis": "The input molecule contains an ester (CCOC(=O)), a phosphate group (NP(=O)), an amide-like structure (NC(C)(C)), an ethoxy group (OCC), and a substituted aromatic ring with a thiazole moiety. The existing hydroxyl group is part of a carboxylic acid ester (C(O)OCC).", "function_group_introduce_str... | {"molecule": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1", "added_group": "hydroxyl.", "reference": "CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1"} | mol_edit/add.json | CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 | CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(O)(O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 | |
2c09bde0-6be9-4825-8a41-3f10262d8cfa | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1ccc(C(=O)CCOCCC(C)CO)cc1"} | {"source_smiles": "Cc1ccc(C(=O)CCOCCC(C)C)cc1", "reference": "Cc1ccc(C(=O)CCOCCC(C)CO)cc1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided the SMILES string Cc1ccc(C(=O)CCOCCC(C)C)cc1 and wants to add a hydroxyl group. I need to figure out where to add it and how to adjust the SMILES accordingly.
First, I'll parse the original SMILES. The molecule is a toluene derivative. The main structure ... | {"molecule_analysis": "The input molecule (Cc1ccc(C(=O)CCOCCC(C)C)cc1) contains a benzene ring with a methyl group and a side chain. The side chain includes a ketone (C=O), an ether (C-O-C), and a branched alkyl group (CCC(C)C). No existing hydroxyl groups are present.", "function_group_introduce_strategy": "The hydrox... | {"molecule": "Cc1ccc(C(=O)CCOCCC(C)C)cc1", "added_group": "hydroxyl.", "reference": "Cc1ccc(C(=O)CCOCCC(C)CO)cc1"} | mol_edit/add.json | Cc1ccc(C(=O)CCOCCC(C)C)cc1 | Cc1ccc(C(=O)CCOCCC(C)CO)cc1 | |
60dd36b4-2f9d-4711-b65f-25045ba6f62b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCC1(CC)NC(=O)CC(N)N(c2ccc(Br)cc2Br)C1=O"} | {"source_smiles": "CCC1(CC)NC(=O)CCN(c2ccc(Br)cc2Br)C1=O", "reference": "CCC1(CC)NC(=O)CC(N)N(c2ccc(Br)cc2Br)C1=O", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an amine group to the given SMILES string. First, I need to understand the structure of the molecule. The SMILES is CCC1(CC)NC(=O)CCN(c2ccc(Br)cc2Br)C1=O. Let me parse this step by step.
Starting with the main chain: CCC1(CC)... This looks like a cyclohexane ring ... | {"molecule_analysis": "The input molecule contains a bicyclic structure with two carbonyl groups (C=O), an amide group (NC=O), a tertiary amine (N attached to a dibrominated aromatic ring), and alkyl chains. The aromatic ring has two bromine substituents.", "function_group_introduce_strategy": "The tertiary amine group... | {"molecule": "CCC1(CC)NC(=O)CCN(c2ccc(Br)cc2Br)C1=O.", "added_group": "amine", "reference": "CCC1(CC)NC(=O)CC(N)N(c2ccc(Br)cc2Br)C1=O"} | mol_edit/add.json | CCC1(CC)NC(=O)CCN(c2ccc(Br)cc2Br)C1=O | CCC1(CC)NC(=O)CC(N)N(c2ccc(Br)cc2Br)C1=O | |
144257b3-f819-4cfd-a072-9f6a9ee337a9 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C(N)=CC1=O"} | {"source_smiles": "C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C=CC1=O", "reference": "C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C(N)=CC1=O", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem step by step. The input molecule's SMILES is C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C=CC1=O, and the task is to add an amine group. First, I need to understand the structure of the molecule.
Starting with the SMILES string, breaking it down: The molecule has a quaternary ammonium group... | {"molecule_analysis": "The input molecule contains a quaternary ammonium group (C[N+](C)(C)), an azo group (N=NC=), a ketone (C=O), and a nitro group (N([O-])[O-]) attached to a conjugated cyclohexenone-like ring. The ring has alternating double bonds and substituents at specific positions.", "function_group_introduce_... | {"molecule": "C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C=CC1=O.", "added_group": "amine", "reference": "C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C(N)=CC1=O"} | mol_edit/add.json | C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C=CC1=O | C[N+](C)(C)CC(=O)N=NC=C1C=C(N([O-])[O-])C(N)=CC1=O | |
36ff2a43-867f-4d47-8c0e-ca1f0f45a48c | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)(C)C(=O)C(=O)NC(O)C(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1"} | {"source_smiles": "CC(C)(C)C(=O)C(=O)NCC(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1", "reference": "CC(C)(C)C(=O)C(=O)NC(O)C(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1", "added_group": "hydroxyl"} | mol_edit | add | Alright, let me try to work through this problem step by step. The user provided a SMILES string and wants to add a hydroxyl group. The given answer is CC(C)(C)C(=O)C(=O)NC(O)C(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1, but I need to figure it out myself.
First, I need to parse the original SMILES: CC(C)(C)C(=O)C(=O)NCC... | {"molecule_analysis": "The input molecule contains tert-butyl groups, two ketone groups (C=O), an amide linkage (N-C=O), a geminal diol (C(O)(O)), a benzyl group (Cc1ccccc1), and a hydrazine-carbamate-alkylbenzene segment (N(N)C(=O)OCCCCc1ccccc1). The structure suggests a peptide-like backbone with multiple functionali... | {"molecule": "CC(C)(C)C(=O)C(=O)NCC(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1", "added_group": "hydroxyl.", "reference": "CC(C)(C)C(=O)C(=O)NC(O)C(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1"} | mol_edit/add.json | CC(C)(C)C(=O)C(=O)NCC(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1 | CC(C)(C)C(=O)C(=O)NC(O)C(O)(O)C(Cc1ccccc1)N(N)C(=O)OCCCCc1ccccc1 | |
bc07ede9-17ba-4bbf-92d9-5c47dcea4efc | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)(O)CCSc1cc2c(O)cccc2[nH]1"} | {"source_smiles": "CC(C)(O)CCSc1cc2ccccc2[nH]1", "reference": "CC(C)(O)CCSc1cc2c(O)cccc2[nH]1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is CC(C)(O)CCSc1cc2ccccc2[nH]1, and we need to add a hydroxyl group. First, I need to analyze the structure of the original molecule.
Starting with the SMILES notation: CC(C)(O)CCSc1cc2ccccc2[nH]1. Breaking it down, the molecule has a tert-butyl group (CC(C)(O)), whe... | {"molecule_analysis": "The input molecule (CC(C)(O)CCSc1cc2ccccc2[nH]1) contains a tert-butyl alcohol group (C(C)(O)C), a thioether (S-CH2), and a bicyclic aromatic system. The bicyclic system consists of a five-membered ring (S-C-C-NH-C) fused to a benzene ring. Existing functional groups include a hydroxyl (-OH) on t... | {"molecule": "CC(C)(O)CCSc1cc2ccccc2[nH]1", "added_group": "hydroxyl.", "reference": "CC(C)(O)CCSc1cc2c(O)cccc2[nH]1"} | mol_edit/add.json | CC(C)(O)CCSc1cc2ccccc2[nH]1 | CC(C)(O)CCSc1cc2c(O)cccc2[nH]1 | |
636598f8-90bd-4384-9aa1-11e86665610d | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CN(C)C(=O)NCC(CC(=O)[O-])OCO"} | {"source_smiles": "COC(CNC(=O)N(C)C)CC(=O)[O-]", "reference": "CN(C)C(=O)NCC(CC(=O)[O-])OCO", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a hydroxyl group (-OH) to the molecule with the SMILES string COC(CNC(=O)N(C)C)CC(=O)[O-]. First, I need to analyze the existing structure.
Looking at the SMILES, the molecule has an ether group (O connected to C and another O-), an amide (NC(=O)N(C)C), and a carb... | {"molecule_analysis": "The input molecule contains a methoxy group (COC), an amide group (NC(=O)N(C)C), and a carboxylate group (CC(=O)[O-]). The central carbon connected to the methoxy group has three substituents: OCH3, CH2N (amide branch), and CH2COO- (carboxylate branch), with one remaining hydrogen atom.", "functi... | {"molecule": "COC(CNC(=O)N(C)C)CC(=O)[O-].", "added_group": "hydroxyl", "reference": "CN(C)C(=O)NCC(CC(=O)[O-])OCO"} | mol_edit/add.json | COC(CNC(=O)N(C)C)CC(=O)[O-] | CN(C)C(=O)NCC(CC(=O)[O-])OCO | |
7ad9efca-939e-417c-937b-9475b173ff3a | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1O"} | {"source_smiles": "C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1", "reference": "C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1O", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a hydroxyl group. First, I need to analyze the original molecule. The SMILES is C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1. Breaking it down: there's a protonated tertiary amine (C[NH+](C)), connected via a chain to a urea group (NC(=O... | {"molecule_analysis": "The input molecule contains a protonated tertiary amine (C[NH+](C)), a urea group (NC(=O)), an aromatic benzene ring substituted with a urea-linked ethoxybenzene group (NC(=O)COc2ccccc2), and a carbonyl group connecting the amine chain to the benzene. The benzene ring has available positions for ... | {"molecule": "C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1.", "added_group": "hydroxyl", "reference": "C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1O"} | mol_edit/add.json | C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1 | C[NH+](C)CCNC(=O)c1cccc(NC(=O)COc2ccccc2)c1O | |
61eedbfd-70e3-4c3b-b9c0-2fc063cdde10 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C=CCc1c(OCc2ccc(C(=O)[O-])cc2)c(OCC)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1"} | {"source_smiles": "C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1", "reference": "C=CCc1c(OCc2ccc(C(=O)[O-])cc2)c(OCC)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the given SMILES string. First, I need to analyze the original molecule's structure. The SMILES provided is C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1. Breaking it down, there's a propenyl group (C=CC), attached t... | {"molecule_analysis": "The input molecule contains a central benzene ring with substituents including a propenyl chain (C=CC), an amide-linked nitrobenzene group (C(=O)Nc2cccc([N+](=O)[O-])c2), an ethoxy group (OCC), a methoxy-substituted benzyloxy group (OCc1ccc(C(=O)[O-])cc1), and a vinyl group with a nitrile (C=C(C#... | {"molecule": "C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1", "added_group": "benzene", "reference": "C=CCc1c(OCc2ccc(C(=O)[O-])cc2)c(OCC)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1"} | mol_edit/add.json | C=CCc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 | C=CCc1c(OCc2ccc(C(=O)[O-])cc2)c(OCC)cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c1-c1ccccc1 | |
8b99358d-b565-4ba2-b70e-f32aa9307cf7 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=CCC1CCN(C(=O)C2CCCC[NH2+]2)CC12CC[NH2+]C2"} | {"source_smiles": "O=C(C1CCCC[NH2+]1)N1CCCC2(CC[NH2+]C2)C1", "reference": "O=CCC1CCN(C(=O)C2CCCC[NH2+]2)CC12CC[NH2+]C2", "added_group": "aldehyde"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided the SMILES string O=C(C1CCCC[NH2+]1)N1CCCC2(CC[NH2+]C2)C1 and wants to add an aldehyde group. First, I need to analyze the existing molecule.
Looking at the SMILES, the molecule has a central amide group (O=C-N). The amide is connected to two cyclic struc... | {"molecule_analysis": "The input molecule contains an amide group (O=C-N) connected to two cyclic components: a cyclohexane ring with an ammonium group ([NH2+]) and a bicyclic structure with a secondary ammonium group. The bicyclic system includes a nitrogen atom bridging two fused rings.", "function_group_introduce_st... | {"molecule": "O=C(C1CCCC[NH2+]1)N1CCCC2(CC[NH2+]C2)C1", "added_group": "aldehyde.", "reference": "O=CCC1CCN(C(=O)C2CCCC[NH2+]2)CC12CC[NH2+]C2"} | mol_edit/add.json | O=C(C1CCCC[NH2+]1)N1CCCC2(CC[NH2+]C2)C1 | O=CCC1CCN(C(=O)C2CCCC[NH2+]2)CC12CC[NH2+]C2 | |
5135f3f7-3c5d-48e1-acf0-2098eeb75d13 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCC(c2ccccc2)C1"} | {"source_smiles": "N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1", "reference": "N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCC(c2ccccc2)C1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1, and we need to add a benzene ring. First, I'll analyze the structure. The molecule has a nitrile group (N#C-), a benzene ring substituted with Br and F, a hydroxyl group (C(O)...), and two cyclohexyl groups attached to the ... | {"molecule_analysis": "The input molecule contains a nitrile group (N#C), a bromine-substituted aromatic ring (c1c(Br)ccc(F)c1), a hydroxyl group (C(O)), and two cyclohexyl groups (C1CCCCC1) attached to the central carbon. The structure is a complex aromatic and aliphatic hybrid.", "function_group_introduce_strategy": ... | {"molecule": "N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1.", "added_group": "benzene", "reference": "N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCC(c2ccccc2)C1"} | mol_edit/add.json | N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCCC1 | N#Cc1c(Br)ccc(F)c1C(O)(C1CCCCC1)C1CCCC(c2ccccc2)C1 | |
791af4ab-b1b2-4687-9115-2e736f488f5d | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C(OCc1ccccc1)c1ccc(CCC2CCOCC2)cc1"} | {"source_smiles": "COC(=O)c1ccc(CCC2CCOCC2)cc1", "reference": "O=C(OCc1ccccc1)c1ccc(CCC2CCOCC2)cc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The input molecule is COC(=O)c1ccc(CCC2CCOCC2)cc1, and we need to add a benzene ring as a functional group. First, I need to analyze the existing structure and functional groups.
Starting with the SMILES: COC(=O)c1ccc(CCC2CCOCC2)cc1. Breaking this down, there's a methyl es... | {"molecule_analysis": "The input molecule contains a methyl ester group (COC=O) attached to a para-substituted benzene ring. The substituent on the benzene is a propyl chain (CCC) connected to a five-membered cyclic ether (CCOCC). The aromatic system and ester group dominate reactivity.", "function_group_introduce_stra... | {"molecule": "COC(=O)c1ccc(CCC2CCOCC2)cc1", "added_group": "benzene", "reference": "O=C(OCc1ccccc1)c1ccc(CCC2CCOCC2)cc1"} | mol_edit/add.json | COC(=O)c1ccc(CCC2CCOCC2)cc1 | O=C(OCc1ccccc1)c1ccc(CCC2CCOCC2)cc1 | |
ad235cc1-8dc8-42b0-9034-9228b9922d82 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(CO)c1"} | {"source_smiles": "Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(C)c1", "reference": "Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(CO)c1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The input SMILES is Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(C)c1, and we need to add a hydroxyl group.
First, I need to analyze the existing functional groups. The molecule has a sulfonyl group (S(=O)(=O)), an amide (NCC(=O)), and a cyclohexane ring (CCC2=CCCCC2). The re... | {"molecule_analysis": "The input molecule contains a benzene ring with methyl groups at positions 1, 3, and 5, a sulfonamide group (S(=O)(=O)NCC(=O)NCCC2=CCCCC2) at position 4, and a cyclohexane substituent. The remaining positions (2 and 6) are occupied by carbons in the aromatic ring. The methyl groups and sulfonamid... | {"molecule": "Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(C)c1", "added_group": "hydroxyl.", "reference": "Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(CO)c1"} | mol_edit/add.json | Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(C)c1 | Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCC2=CCCCC2)c(CO)c1 | |
bdd99ba9-4919-41ed-bc4c-fb5c67c36d20 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c(-c2ccccc2)c1OC"} | {"source_smiles": "C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC", "reference": "C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c(-c2ccccc2)c1OC", "added_group": "benzene"} | mol_edit | add | Okay, let's see. The user wants to add a benzene ring to the given SMILES structure. First, I need to analyze the original molecule. The SMILES is C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC. Breaking this down, there's an allyl ethyl ether group (C=CCOc), connected to a benzene ring. The benzene... | {"molecule_analysis": "The input molecule contains an allyl ethyl ether group (C=CCOc1...), a central benzene ring with substituents (methoxy group at position 6, a bicyclic enolate-ketone-amide structure at position 4, and the ether oxygen at position 1). The bicyclic system includes an enolate (C(=C([O-])...), two ke... | {"molecule": "C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC.", "added_group": "benzene", "reference": "C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c(-c2ccccc2)c1OC"} | mol_edit/add.json | C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OC | C=CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c(-c2ccccc2)c1OC | |
ae631305-1820-4391-b35a-9266dbdbd399 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)(C(=[NH2+])N1CC[NH+](CO)CC1)c1ccc(F)cc1"} | {"source_smiles": "C[NH+]1CCN(C(=[NH2+])C(C)(C)c2ccc(F)cc2)CC1", "reference": "CC(C)(C(=[NH2+])N1CC[NH+](CO)CC1)c1ccc(F)cc1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group (-OH) to the given SMILES string: C[NH+]1CCN(C(=[NH2+])C(C)(C)c2ccc(F)cc2)CC1.
First, I need to analyze the structure of the molecule. Let me parse the SMILES. The molecule has a cyclic structure with a [NH+] group, which suggests a ... | {"molecule_analysis": "The input molecule contains a six-membered ring with a protonated tertiary amine ([NH+]), a guanidine-like group (C=NH2+), a tertiary carbon (C(C)(C)), and a fluorinated aromatic ring (c2ccc(F)cc2). The cyclic amine structure (C[NH+]1CCN...CC1) provides potential sites for substitution.", "functi... | {"molecule": "C[NH+]1CCN(C(=[NH2+])C(C)(C)c2ccc(F)cc2)CC1", "added_group": "hydroxyl.", "reference": "CC(C)(C(=[NH2+])N1CC[NH+](CO)CC1)c1ccc(F)cc1"} | mol_edit/add.json | C[NH+]1CCN(C(=[NH2+])C(C)(C)c2ccc(F)cc2)CC1 | CC(C)(C(=[NH2+])N1CC[NH+](CO)CC1)c1ccc(F)cc1 | |
32d54dd0-6600-405e-a79a-334e5a6f34d7 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=CCc1c(Cl)cc(NS(=O)(=O)N2CCCC2)cc1C(=O)[O-]"} | {"source_smiles": "O=C([O-])c1cc(Cl)cc(NS(=O)(=O)N2CCCC2)c1", "reference": "O=CCc1c(Cl)cc(NS(=O)(=O)N2CCCC2)cc1C(=O)[O-]", "added_group": "aldehyde"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an aldehyde group to the given SMILES structure. The input molecule is O=C([O-])c1cc(Cl)cc(NS(=O)(=O)N2CCCC2)c1. First, I need to analyze the existing functional groups and the structure.
Looking at the SMILES, the molecule has a carboxylate group (O=C([O-])), a b... | {"molecule_analysis": "The input molecule contains a benzene ring with three substituents: a carboxylate group (O=C[O-]) at position 1, a chlorine atom (Cl) at position 3, and a sulfonamide group (NS(=O)(=O)N2CCCC2) at position 5. The remaining positions (2, 4, 6) are unsubstituted hydrogens.", "function_group_introduc... | {"molecule": "O=C([O-])c1cc(Cl)cc(NS(=O)(=O)N2CCCC2)c1.", "added_group": "aldehyde", "reference": "O=CCc1c(Cl)cc(NS(=O)(=O)N2CCCC2)cc1C(=O)[O-]"} | mol_edit/add.json | O=C([O-])c1cc(Cl)cc(NS(=O)(=O)N2CCCC2)c1 | O=CCc1c(Cl)cc(NS(=O)(=O)N2CCCC2)cc1C(=O)[O-] | |
28497fef-2839-4fb6-94d7-59168440a603 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)Cc3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1"} | {"source_smiles": "CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1", "reference": "CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)Cc3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES string. First, I need to understand the original molecule's structure. The SMILES provided is CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
Breaking it down: The molecule has an ethoxy group (CC... | {"molecule_analysis": "The input molecule contains an ethoxy group (CCO-), a brominated aromatic ring, a thiazole-derived ring system with isopropyl and ketone substituents, and a dichlorinated benzyl ether. Key functional groups include ethers, aryl halides (Br, Cl), a thiazole ring, and a tertiary amine.", "function_... | {"molecule": "CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1", "added_group": "benzene", "reference": "CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)Cc3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1"} | mol_edit/add.json | CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 | CCOc1cc(C=C2SC(=[NH+]C(C)C)N(C(C)Cc3ccccc3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 | |
4064e13d-0c26-4ac9-ac54-6cb976cd5f1b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(C(N)c2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O"} | {"source_smiles": "CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O", "reference": "CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(C(N)c2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O", "added_group": "amine"} | mol_edit | add | Alright, let's tackle this problem. The user provided a SMILES string and wants to add an amine group. First, I need to parse the original SMILES to understand the structure. The molecule looks complex with multiple rings and functional groups. Let me break it down.
Starting with CCOCCOC(=O)NC(...), there's an ethyl g... | {"molecule_analysis": "The input molecule contains multiple functional groups: ethers (C-O-C), esters (C(=O)O), amides (N-C(=O)), alcohol (C-O-H), ketone (C=O), and a positively charged ammonium group ([NH2+]). It also includes aromatic benzene rings (c1ccccc1) and complex cyclic structures.", "function_group_introduce... | {"molecule": "CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O.", "added_group": "amine", "reference": "CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(C(N)c2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O"} | mol_edit/add.json | CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O | CCOCCOC(=O)NC(Cc1ccccc1)C(O)CC1(C(N)c2ccccc2)[NH2+]C=C(C2c3ccccc3C3NC(=O)OC32)C1=O | |
839f041b-c539-4bbb-9106-257ae87ca758 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C(CC=O)=CC3C1C5"} | {"source_smiles": "C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C=CC3C1C5", "reference": "C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C(CC=O)=CC3C1C5", "added_group": "aldehyde"} | mol_edit | add | Okay, let's see. The user provided a SMILES string and wants to add an aldehyde group. First, I need to analyze the given molecule. The SMILES is C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C=CC3C1C5. Hmm, breaking this down, there's a complex structure here. The molecule has a bicyclic or polycyclic sys... | {"molecule_analysis": "The input molecule contains a complex polycyclic structure with an ammonium group (C[NH+]), an ester/carboxylate group (C(=O)[O-]), multiple hydroxyls (C6OC(...)C6O), and ether linkages. The core framework includes fused cyclohexane and other cyclic systems, with substituents like hydroxyls and a... | {"molecule": "C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C=CC3C1C5.", "added_group": "aldehyde", "reference": "C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C(CC=O)=CC3C1C5"} | mol_edit/add.json | C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C=CC3C1C5 | C[NH+]1CCC23C4=C5CCC(OC6OC(C(=O)[O-])C(O)C(O)C6O)=C4OC2C(O)C(CC=O)=CC3C1C5 | |
732fd2ca-e03d-4c52-9e77-fa505736989b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(=O)Nc1ccc(C(=O)OCCCCO)cc1"} | {"source_smiles": "CCCCOC(=O)c1ccc(NC(C)=O)cc1", "reference": "CC(=O)Nc1ccc(C(=O)OCCCCO)cc1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group to the given molecule, which has the SMILES string CCCCOC(=O)c1ccc(NC(C)=O)cc1.
First, I need to analyze the existing functional groups in the molecule. The SMILES string shows an ester group (OC(=O)), an acetamide group (NC(C)=O), a... | {"molecule_analysis": "The input molecule contains a benzene ring with two substituents: an ester group (CCCCOC(=O)-) and an acetamide group (NC(C)=O). The ester is connected to a butyl chain (CCCC), and the acetamide is para to the ester on the aromatic ring.", "function_group_introduce_strategy": "The hydroxyl (-OH) ... | {"molecule": "CCCCOC(=O)c1ccc(NC(C)=O)cc1.", "added_group": "hydroxyl", "reference": "CC(=O)Nc1ccc(C(=O)OCCCCO)cc1"} | mol_edit/add.json | CCCCOC(=O)c1ccc(NC(C)=O)cc1 | CC(=O)Nc1ccc(C(=O)OCCCCO)cc1 | |
babeb1cb-b2b3-488a-bd5c-886ad4bbcb56 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COCC1CCN(S(=O)(=O)N2CCCC2c2ccc(C(C)C(=O)O)o2)C1"} | {"source_smiles": "CCc1ccc(C2CCCN2S(=O)(=O)N2CCC(COC)C2)o1", "reference": "COCC1CCN(S(=O)(=O)N2CCCC2c2ccc(C(C)C(=O)O)o2)C1", "added_group": "carboxyl"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is CCc1ccc(C2CCCN2S(=O)(=O)N2CCC(COC)C2)o1, and we need to add a carboxyl group. First, I need to analyze the existing functional groups in the molecule.
Looking at the SMILES, I see a sulfonamide group (S(=O)(=O)N), an ether (COC), and a thiophene ring (o1, which is... | {"molecule_analysis": "The input molecule contains a furan ring (o1), a sulfonamide group (S(=O)(=O)N), an ether (COC), and a propyl chain (CCc). The sulfonamide is part of a bicyclic structure connected to the furan ring. The propyl group (CCc) is attached to the furan ring.", "function_group_introduce_strategy": "The... | {"molecule": "CCc1ccc(C2CCCN2S(=O)(=O)N2CCC(COC)C2)o1", "added_group": "carboxyl.", "reference": "COCC1CCN(S(=O)(=O)N2CCCC2c2ccc(C(C)C(=O)O)o2)C1"} | mol_edit/add.json | CCc1ccc(C2CCCN2S(=O)(=O)N2CCC(COC)C2)o1 | COCC1CCN(S(=O)(=O)N2CCCC2c2ccc(C(C)C(=O)O)o2)C1 | |
101c2251-aa0b-42c8-8397-7d71574b6c67 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "NCS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-]"} | {"source_smiles": "CS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-]", "reference": "NCS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-]", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an amine group to the given SMILES string. The input molecule is CS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-]. The functional group to add is amine, which is -NH2.
First, I need to analyze the existing functional groups. The SMILES starts with C attached to a... | {"molecule_analysis": "The input molecule contains a sulfonyl group (S(=O)(=O)) attached to a methyl group (C), fused aromatic rings with pyridine-like nitrogens, a thiophene-like sulfur-containing ring (Sc1cnsc1), and a cyclic ketone with a carboxylate group (CC(=O)[O-]). The methyl group is the simplest site for func... | {"molecule": "CS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-].", "added_group": "amine", "reference": "NCS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-]"} | mol_edit/add.json | CS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-] | NCS(=O)(=O)c1ccnc2c1c(Sc1cnsc1)c1n2CCCC1CC(=O)[O-] | |
ee8299dc-5f07-458c-8e3c-cf371a517adf | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1c(C(F)(F)F)[nH]c2c(C)c(C#N)cc(Br)c2c1=O"} | {"source_smiles": "Cc1c(C(F)(F)F)[nH]c2c(C)ccc(Br)c2c1=O", "reference": "Cc1c(C(F)(F)F)[nH]c2c(C)c(C#N)cc(Br)c2c1=O", "added_group": "nitrile"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a nitrile group (C#N) to the given SMILES string. The input molecule is Cc1c(C(F)(F)F)[nH]c2c(C)ccc(Br)c2c1=O.
First, I need to analyze the structure. Let me parse the SMILES. The main structure seems to be a bicyclic system. There's a ketone (c1=O) attached. The ... | {"molecule_analysis": "The input molecule contains a bicyclic structure with a ketone (=O), a trifluoromethyl group (C(F)(F)F), a pyrrole-like [nH] group, a methyl group (C), and a bromine (Br) on aromatic rings. The second aromatic ring (c2) has substituents: methyl (C) at position 2 and Br at position 6, with three u... | {"molecule": "Cc1c(C(F)(F)F)[nH]c2c(C)ccc(Br)c2c1=O.", "added_group": "nitrile", "reference": "Cc1c(C(F)(F)F)[nH]c2c(C)c(C#N)cc(Br)c2c1=O"} | mol_edit/add.json | Cc1c(C(F)(F)F)[nH]c2c(C)ccc(Br)c2c1=O | Cc1c(C(F)(F)F)[nH]c2c(C)c(C#N)cc(Br)c2c1=O | |
3e7a2c2b-efdb-4d8d-8e40-c6caba7e5d34 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Nc1cccc(OCCCc2ccccc2)n1"} | {"source_smiles": "CCCOc1cccc(N)n1", "reference": "Nc1cccc(OCCCc2ccccc2)n1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the SMILES string CCCOc1cccc(N)n1. First, I need to analyze the existing molecule. The SMILES CCCOc1cccc(N)n1 breaks down into a few parts. Let's parse it step by step.
Starting with CCCO: That's a propyl chain (C-C-C-O). Then attached to the oxy... | {"molecule_analysis": "The input molecule CCCOc1cccc(N)n1 contains a propyl ether group (CCCO-) attached to a heterocyclic aromatic ring. The ring consists of five carbon atoms and one nitrogen atom (n1), with an amino group (-NH2) substituent at position 5 (N in the SMILES). The oxygen atom bridges the propyl chain an... | {"molecule": "CCCOc1cccc(N)n1", "added_group": "benzene", "reference": "Nc1cccc(OCCCc2ccccc2)n1"} | mol_edit/add.json | CCCOc1cccc(N)n1 | Nc1cccc(OCCCc2ccccc2)n1 | |
acc31a73-b194-4878-9ffd-d42d402456b9 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1(O)CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1"} | {"source_smiles": "Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1", "reference": "Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1(O)CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's see. The user wants to add a hydroxyl group to the given SMILES string. The input molecule is Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1. First, I need to analyze the structure to figure out where to add the hydroxyl.
Looking at the SMILES, the molecule has several part... | {"molecule_analysis": "The input molecule contains multiple functional groups: aromatic rings (with methyl, amide, and chlorine substituents), secondary/tertiary amides (C(=O)N), a protonated tertiary amine ([NH+]), and aliphatic cyclohexane-like rings. The cyclohexane-like ring connected to the protonated amine (C1CC[... | {"molecule": "Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1", "added_group": "hydroxyl.", "reference": "Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1(O)CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1"} | mol_edit/add.json | Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 | Cc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1(O)CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 | |
506f7bd5-3fe5-4611-b273-dce449c9481d | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCC(NC(=O)c1cc(F)c(N)c(F)c1O)C1CCCCC1"} | {"source_smiles": "CCC(NC(=O)c1cc(F)c(N)c(F)c1)C1CCCCC1", "reference": "CCC(NC(=O)c1cc(F)c(N)c(F)c1O)C1CCCCC1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group to the given SMILES structure: CCC(NC(=O)c1cc(F)c(N)c(F)c1)C1CCCCC1.
First, I need to analyze the existing functional groups in the molecule. Let's break down the structure. The main chain starts with CCC, which is a propyl group atta... | {"molecule_analysis": "The input molecule contains a propyl chain (CCC) connected to an amide group (NC=O) attached to a fluorinated aromatic ring with an amino substituent. The structure also includes a cyclohexane ring (C1CCCCC1). Key functional groups: amide, aromatic fluorine(s), aromatic amine, and cyclohexane.", ... | {"molecule": "CCC(NC(=O)c1cc(F)c(N)c(F)c1)C1CCCCC1.", "added_group": "hydroxyl", "reference": "CCC(NC(=O)c1cc(F)c(N)c(F)c1O)C1CCCCC1"} | mol_edit/add.json | CCC(NC(=O)c1cc(F)c(N)c(F)c1)C1CCCCC1 | CCC(NC(=O)c1cc(F)c(N)c(F)c1O)C1CCCCC1 | |
9702d508-a466-439d-ac34-6274f3c757d9 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC1(C)C(=O)N(CCCCCCCCCCCC(C(=O)O)N2C(=O)C(C)(C)C2=O)C1=O"} | {"source_smiles": "CC1(C)C(=O)N(CCCCCCCCCCCCN2C(=O)C(C)(C)C2=O)C1=O", "reference": "CC1(C)C(=O)N(CCCCCCCCCCCC(C(=O)O)N2C(=O)C(C)(C)C2=O)C1=O", "added_group": "carboxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided a SMILES string and wants to add a carboxyl group. The target SMILES is given, but I need to figure out the process as if I don't know the answer.
First, I'll parse the input SMILES: CC1(C)C(=O)N(CCCCCCCCCCCCN2C(=O)C(C)(C)C2=O)C1=O. Let me break it down. ... | "```json\n{\n \"molecule_analysis\": \"The input molecule contains a central bicyclic structure with two ketone groups (C=O) and two amide groups (N-C=O). A long alkyl chain (14 carbons) is attached to the nitrogen of one amide group, terminating in another cyclic amide group (C(=O)-N-C(C)(C)-C=O). The molecule lack... | {"molecule": "CC1(C)C(=O)N(CCCCCCCCCCCCN2C(=O)C(C)(C)C2=O)C1=O.", "added_group": "carboxyl", "reference": "CC1(C)C(=O)N(CCCCCCCCCCCC(C(=O)O)N2C(=O)C(C)(C)C2=O)C1=O"} | mol_edit/add.json | CC1(C)C(=O)N(CCCCCCCCCCCCN2C(=O)C(C)(C)C2=O)C1=O | CC1(C)C(=O)N(CCCCCCCCCCCC(C(=O)O)N2C(=O)C(C)(C)C2=O)C1=O | |
30b68808-0e38-4102-b7d7-bde86a11c7f8 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC1CCC(N)C(C)[NH+]1CCCC(N)=O"} | {"source_smiles": "CC1CCCC(C)[NH+]1CCCC(N)=O", "reference": "CC1CCC(N)C(C)[NH+]1CCCC(N)=O", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add an amine group to the molecule with the SMILES string CC1CCCC(C)[NH+]1CCCC(N)=O. First, I need to understand the structure of the original molecule.
Looking at the SMILES, the molecule has a cyclohexane-like ring (the 1CCCC(C)[NH+]1 part) where one of... | {"molecule_analysis": "The input molecule contains a cyclohexane ring with an ammonium group ([NH+]) and a methyl substituent. A side chain with a terminal urea group (N-connected carbonyl) is attached to the ring. Existing functional groups include a protonated amine (ammonium) and a urea group.", "function_group_intr... | {"molecule": "CC1CCCC(C)[NH+]1CCCC(N)=O", "added_group": "amine.", "reference": "CC1CCC(N)C(C)[NH+]1CCCC(N)=O"} | mol_edit/add.json | CC1CCCC(C)[NH+]1CCCC(N)=O | CC1CCC(N)C(C)[NH+]1CCCC(N)=O | |
b89580a0-afbb-4a56-aefc-632de7d8d714 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2Cc2ccccc2)C1)C(=O)OCC"} | {"source_smiles": "C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC", "reference": "C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2Cc2ccccc2)C1)C(=O)OCC", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the given SMILES structure. First, I need to analyze the original molecule's structure. The SMILES is C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C(=O)OCC. Let's break it down.
Looking at the structure, there's a central double bond (C=C). Attached to ... | {"molecule_analysis": "The input molecule contains an ester group (C(=O)OCC), an ether (COC), a double bond (C=C), and a substituted oxazole ring (c2nc(-c3cccc(C)c3)oc2C). The oxazole ring has a methyl-substituted phenyl group (-c3cccc(C)c3) attached to its nitrogen atom and a methyl group (C) attached to its oxygen-li... | {"molecule": "C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC", "added_group": "benzene", "reference": "C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2Cc2ccccc2)C1)C(=O)OCC"} | mol_edit/add.json | C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC | C=C(COC1CCCC(OCc2nc(-c3cccc(C)c3)oc2Cc2ccccc2)C1)C(=O)OCC | |
df4286e6-6f50-4600-8318-5b903b000bd4 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CN(C(=O)c1ccc(C(C)(C)C#N)cc1)C1CCC[NH2+]CC1"} | {"source_smiles": "CC(C)c1ccc(C(=O)N(C)C2CCC[NH2+]CC2)cc1", "reference": "CN(C(=O)c1ccc(C(C)(C)C#N)cc1)C1CCC[NH2+]CC1", "added_group": "nitrile"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is CC(C)c1ccc(C(=O)N(C)C2CCC[NH2+]CC2)cc1, and we need to add a nitrile group. First, I need to analyze the existing functional groups in the molecule.
Looking at the SMILES string, I see a carbonyl group (C=O) attached to a N-methyl group (N(C)), which is part of a ... | {"molecule_analysis": "The input molecule contains a benzene ring substituted with a tert-butyl group (CC(C)), a ketone (C=O) connected to an N-methyl piperidine ring (N(C)C2CCC[NH2+]CC2), and hydrogen atoms. The piperidine ring includes a protonated amine ([NH2+]).", "function_group_introduce_strategy": "The nitrile g... | {"molecule": "CC(C)c1ccc(C(=O)N(C)C2CCC[NH2+]CC2)cc1", "added_group": "nitrile.", "reference": "CN(C(=O)c1ccc(C(C)(C)C#N)cc1)C1CCC[NH2+]CC1"} | mol_edit/add.json | CC(C)c1ccc(C(=O)N(C)C2CCC[NH2+]CC2)cc1 | CN(C(=O)c1ccc(C(C)(C)C#N)cc1)C1CCC[NH2+]CC1 | |
e7476004-b04f-429a-ab78-936a235c9f76 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "[NH3+]C(CCCC(O)C([NH3+])CCO)c1ccccc1"} | {"source_smiles": "[NH3+]CCCCC(O)C([NH3+])CCO", "reference": "[NH3+]C(CCCC(O)C([NH3+])CCO)c1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a benzene ring. The given SMILES is [NH3+]CCCCC(O)C([NH3+])CCO. First, I need to understand the structure of the molecule.
Looking at the SMILES, the molecule has an ammonium group ([NH3+]) at the beginning, followed by a chain of five... | {"molecule_analysis": "The input molecule ([NH3+]CCCCC(O)C([NH3+])CCO) contains a branched carbon chain with two terminal ammonium groups ([NH3+]), a hydroxyl group (-OH) on the fifth carbon, and an ethoxy group (-CCO). The structure can be visualized as a central carbon chain with functional groups at specific positio... | {"molecule": "[NH3+]CCCCC(O)C([NH3+])CCO", "added_group": "benzene", "reference": "[NH3+]C(CCCC(O)C([NH3+])CCO)c1ccccc1"} | mol_edit/add.json | [NH3+]CCCCC(O)C([NH3+])CCO | [NH3+]C(CCCC(O)C([NH3+])CCO)c1ccccc1 | |
f2750598-6baa-40e6-93b9-29ec533f5635 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOC(=O)N(CC[NH3+])C(=S)NCCC(c1ccccc1)c1ccccc1"} | {"source_smiles": "CCOC(=O)N(CC[NH3+])C(=S)NCCCc1ccccc1", "reference": "CCOC(=O)N(CC[NH3+])C(=S)NCCC(c1ccccc1)c1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES string. The input molecule is CCOC(=O)N(CC[NH3+])C(=S)NCCCc1ccccc1. First, I need to analyze the structure of the molecule.
Looking at the SMILES, I can break it down. Starting from the left: CCOC(=O)O is an ethyl ca... | {"molecule_analysis": "The input molecule contains an ethyl carbonate group (CCOC=O), a thiocarbamate group (N-C(=S)-N), a quaternary ammonium group (CC[NH3+]), and a propyl chain terminating in a benzene ring (CCCc1ccccc1).", "function_group_introduce_strategy": "The benzene group can be added as a substituent to the ... | {"molecule": "CCOC(=O)N(CC[NH3+])C(=S)NCCCc1ccccc1", "added_group": "benzene", "reference": "CCOC(=O)N(CC[NH3+])C(=S)NCCC(c1ccccc1)c1ccccc1"} | mol_edit/add.json | CCOC(=O)N(CC[NH3+])C(=S)NCCCc1ccccc1 | CCOC(=O)N(CC[NH3+])C(=S)NCCC(c1ccccc1)c1ccccc1 | |
b6c6267c-a3bb-489f-9dd0-0706eae446ef | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COC([Si])(CCCC1CC2C=CC1(c1ccccc1)C2)OC"} | {"source_smiles": "COC([Si])(CCCC1CC2C=CC1C2)OC", "reference": "COC([Si])(CCCC1CC2C=CC1(c1ccccc1)C2)OC", "added_group": "benzene"} | mol_edit | add | Okay, so I need to add a benzene ring to the molecule given by the SMILES string COC([Si])(CCCC1CC2C=CC1C2)OC. Let me start by analyzing the structure.
First, breaking down the original SMILES: The central atom is silicon ([Si]), connected to two methoxy groups (O-C), and a chain that's CCCC1CC2C=CC1C2. The chain part... | {"molecule_analysis": "The input molecule contains a silicon atom bonded to two methoxy groups (OCH3) and a branched hydrocarbon chain (CCCC1CC2C=CC1C2). The chain includes a bicyclic system (likely bicyclo[4.3.0]nonene) with a double bond (C=C) in one of the rings. The structure lacks aromatic groups, making the bicyc... | {"molecule": "COC([Si])(CCCC1CC2C=CC1C2)OC", "added_group": "benzene", "reference": "COC([Si])(CCCC1CC2C=CC1(c1ccccc1)C2)OC"} | mol_edit/add.json | COC([Si])(CCCC1CC2C=CC1C2)OC | COC([Si])(CCCC1CC2C=CC1(c1ccccc1)C2)OC | |
280e395d-6a9b-4890-89cb-c6f21abdb09b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])C(O)c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1"} | {"source_smiles": "CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1", "reference": "CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])C(O)c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a hydroxyl group to the given SMILES string. First, I need to analyze the original molecule's structure.
Looking at the SMILES: CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1. Breaking it down, there's a central benzene ring (c1cc... | {"molecule_analysis": "The input molecule contains a central benzene ring with multiple ester groups (OC(=O)C...) and a quaternary ammonium group ([NH3+]). The structure also includes aliphatic chains and branching alkyl groups (CCC(C)...). The primary functional groups are esters, a charged ammonium group, and aromati... | {"molecule": "CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1.", "added_group": "hydroxyl", "reference": "CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])C(O)c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1"} | mol_edit/add.json | CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1 | CCC(C)COC(=O)OC(C)C(C)OC(=O)C([NH3+])C(O)c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1 | |
0aa7286c-1305-4dc8-9d76-3e6a314b84d8 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCNC(=NCC(C)(C)[NH+]1CCCCC1c1ccccc1)NC1CCN(c2cccs2)CC1"} | {"source_smiles": "CCNC(=NCC(C)(C)[NH+]1CCCCC1)NC1CCN(c2cccs2)CC1", "reference": "CCNC(=NCC(C)(C)[NH+]1CCCCC1c1ccccc1)NC1CCN(c2cccs2)CC1", "added_group": "benzene"} | mol_edit | add | Okay, let me try to figure out how to add a benzene ring to the given molecule. The input SMILES is CCNC(=NCC(C)(C)[NH+]1CCCCC1)NC1CCN(c2cccs2)CC1. The functional group to add is benzene.
First, I need to analyze the structure. Let's break down the SMILES. Starting from the left: CCN- is ethylamine. Then there's a C(=... | {"molecule_analysis": "The input molecule contains a guanidine core (C(=N...)) connected to a neopentyl group (CC(C)(C)), a cyclohexylammonium ring ([NH+]1CCCCC1), and a piperazine ring substituted with a thiophene (NC1CCN(c2cccs2)CC1). The cyclohexylammonium ring is a six-membered saturated ring with a positively char... | {"molecule": "CCNC(=NCC(C)(C)[NH+]1CCCCC1)NC1CCN(c2cccs2)CC1.", "added_group": "benzene", "reference": "CCNC(=NCC(C)(C)[NH+]1CCCCC1c1ccccc1)NC1CCN(c2cccs2)CC1"} | mol_edit/add.json | CCNC(=NCC(C)(C)[NH+]1CCCCC1)NC1CCN(c2cccs2)CC1 | CCNC(=NCC(C)(C)[NH+]1CCCCC1c1ccccc1)NC1CCN(c2cccs2)CC1 | |
91f57e8d-1602-44b2-8276-bf78f2dd94c8 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCn1c(=O)c2[nH]c(-c3ccc(N(C(=O)c4ccc(I)nc4)C(c4ccccc4)C4CC4)nc3)cc2n(CCC)c1=O"} | {"source_smiles": "CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(I)nc4)nc3)cc2n(CCC)c1=O", "reference": "CCCn1c(=O)c2[nH]c(-c3ccc(N(C(=O)c4ccc(I)nc4)C(c4ccccc4)C4CC4)nc3)cc2n(CCC)c1=O", "added_group": "benzene"} | mol_edit | add | Okay, let's see. The user wants to add a benzene ring to the given molecule. The input SMILES is CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(I)nc4)nc3)cc2n(CCC)c1=O. The functional group to add is benzene.
First, I need to analyze the existing structure. The molecule has a central quinazoline or similar heterocyclic ... | {"molecule_analysis": "The input molecule contains a quinazoline-dione core with substituents including a cyclobutyl group, an amide-linked pyridine ring with iodine, and ethyl side chains. The target functional group (benzene) must be introduced at a chemically feasible site.", "function_group_introduce_strategy": "Th... | {"molecule": "CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(I)nc4)nc3)cc2n(CCC)c1=O.", "added_group": "benzene", "reference": "CCCn1c(=O)c2[nH]c(-c3ccc(N(C(=O)c4ccc(I)nc4)C(c4ccccc4)C4CC4)nc3)cc2n(CCC)c1=O"} | mol_edit/add.json | CCCn1c(=O)c2[nH]c(-c3ccc(N(CC4CC4)C(=O)c4ccc(I)nc4)nc3)cc2n(CCC)c1=O | CCCn1c(=O)c2[nH]c(-c3ccc(N(C(=O)c4ccc(I)nc4)C(c4ccccc4)C4CC4)nc3)cc2n(CCC)c1=O | |
ec7666d0-f129-420d-b762-f76616dd0cfa | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1"} | {"source_smiles": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1", "reference": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, so I need to add a benzene ring to the given molecule. Let me look at the SMILES string: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1.
First, I'll analyze the structure. The main part is a toluene derivative (the methyl group attached to the benzene ring, which is the 'c1ccc...cc1' part). Then t... | {"molecule_analysis": "The input molecule contains a central toluene ring (methyl-substituted benzene) with a sulfonamide group (S(=O)(=O)N) attached. The sulfonamide nitrogen is connected to an ethyl chain bearing a urea-like group (CC(=O)N) linked to an aniline-substituted benzene (Nc2ccccc2N). Additionally, the sulf... | {"molecule": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1.", "added_group": "benzene", "reference": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1"} | mol_edit/add.json | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1-c1ccccc1 | |
3a4f4788-c293-4bfc-aa81-02544b6cc74b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cc(CN)cc(C)c1-c1csc(NC(=O)Cc2ccc(F)cc2)n1"} | {"source_smiles": "Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1", "reference": "Cc1cc(CN)cc(C)c1-c1csc(NC(=O)Cc2ccc(F)cc2)n1", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add an amine group. The input molecule is Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1. First, I need to analyze the structure.
Looking at the SMILES, it's a benzene ring with methyl groups (C) attached. The central benzene ring has subst... | {"molecule_analysis": "The input molecule contains a central benzene ring with methyl substituents and a thiazole ring attached via a single bond. The thiazole ring includes an amide group (NC(=O)) linked to a fluorophenyl chain. Functional groups present: aromatic rings, methyl groups, thiazole, amide, and fluorine su... | {"molecule": "Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1", "added_group": "amine.", "reference": "Cc1cc(CN)cc(C)c1-c1csc(NC(=O)Cc2ccc(F)cc2)n1"} | mol_edit/add.json | Cc1cc(C)c(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1 | Cc1cc(CN)cc(C)c1-c1csc(NC(=O)Cc2ccc(F)cc2)n1 | |
97fa82a9-4d05-4e02-a493-16e8a7e423c8 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2cccc(O)c2c1=O"} | {"source_smiles": "CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O", "reference": "CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2cccc(O)c2c1=O", "added_group": "hydroxyl"} | mol_edit | add | Okay, let me try to figure out how to add a hydroxyl group to this molecule. The input SMILES is CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O. First, I need to analyze the structure.
Looking at the molecule, there's a long chain (CCCC) attached to a nitrogen in a ring. The ring has another nitrogen with a carbonyl grou... | {"molecule_analysis": "The input molecule contains a bicyclic structure with a five-membered ring (containing two nitrogens and a ketone group) fused to a benzene ring. Key functional groups include an amide (C(=O)N), an ether (OCC#N), and a nitrile (C#N). The benzene ring fused to the five-membered ring is unsubstitut... | {"molecule": "CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O.", "added_group": "hydroxyl", "reference": "CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2cccc(O)c2c1=O"} | mol_edit/add.json | CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O | CCCCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2cccc(O)c2c1=O | |
436f2d95-2a94-451a-b8d8-ffa294206501 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C1CC(O)(Nc2cc(F)ccc2[N+](=O)[O-])CN1"} | {"source_smiles": "O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-])CN1", "reference": "O=C1CC(O)(Nc2cc(F)ccc2[N+](=O)[O-])CN1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group to the given SMILES string. The input molecule is O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-])CN1.
First, I need to analyze the existing structure. The SMILES starts with O=C1, which indicates a ketone (C=O) as part of a ring. The rest of the str... | {"molecule_analysis": "The input molecule is a six-membered ring containing a ketone (O=C1), a secondary amine (N connected to a fluorinated nitrobenzene group), and two methylene groups (CC). The fluorinated nitrobenzene substituent is attached to the ring nitrogen. The ring structure is O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-... | {"molecule": "O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-])CN1.", "added_group": "hydroxyl", "reference": "O=C1CC(O)(Nc2cc(F)ccc2[N+](=O)[O-])CN1"} | mol_edit/add.json | O=C1CC(Nc2cc(F)ccc2[N+](=O)[O-])CN1 | O=C1CC(O)(Nc2cc(F)ccc2[N+](=O)[O-])CN1 | |
310728f2-b304-4476-8337-cc5070ae2022 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "OC1CC12COCC[NH+](Cc1nnnn1C1CC1)C2"} | {"source_smiles": "C1C[NH+](Cc2nnnn2C2CC2)CC2(CC2)CO1", "reference": "OC1CC12COCC[NH+](Cc1nnnn1C1CC1)C2", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's see. The user gave me a SMILES string and wants to add a hydroxyl group. The input molecule is C1C[NH+](Cc2nnnn2C2CC2)CC2(CC2)CO1, and the functional group to add is hydroxyl.
First, I need to parse the SMILES to understand the structure. Let me break it down. The molecule has a ring structure. The "C1C...... | {"molecule_analysis": "The input molecule contains a six-membered ring with an oxygen atom (tetrahydrofuran-like segment), a protonated amine ([NH+]), a tetrazole ring (c2nnnn2), and two cyclopropane groups (C2CC2). The amine is connected to the tetrazole-cyclopropane moiety and a cyclopropane-substituted ethyl chain."... | {"molecule": "C1C[NH+](Cc2nnnn2C2CC2)CC2(CC2)CO1", "added_group": "hydroxyl.", "reference": "OC1CC12COCC[NH+](Cc1nnnn1C1CC1)C2"} | mol_edit/add.json | C1C[NH+](Cc2nnnn2C2CC2)CC2(CC2)CO1 | OC1CC12COCC[NH+](Cc1nnnn1C1CC1)C2 | |
4b2cc8b6-50fb-4ae2-a004-ce407977904d | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(CO)C(C)n1cncc1C[NH3+]"} | {"source_smiles": "CC(C)C(C)n1cncc1C[NH3+]", "reference": "CC(CO)C(C)n1cncc1C[NH3+]", "added_group": "hydroxyl"} | mol_edit | add | Alright, let's tackle this problem. The user provided a SMILES string for a molecule and wants to add a hydroxyl group. The given SMILES is CC(C)C(C)n1cncc1C[NH3+]. Let me first parse this structure.
First, I'll break down the molecule. Starting from the left: CC(C) is a tert-butyl group. Then there's another C(C), so... | {"molecule_analysis": "The input molecule contains a branched alkyl chain (CC(C)C(C)), an aromatic imidazole ring (n1cncc1), and a terminal ammonium group (C[NH3+]). The alkyl chain includes tertiary and secondary carbons, while the imidazole ring provides aromaticity and potential hydrogen-bonding sites.", "function_g... | {"molecule": "CC(C)C(C)n1cncc1C[NH3+].", "added_group": "hydroxyl", "reference": "CC(CO)C(C)n1cncc1C[NH3+]"} | mol_edit/add.json | CC(C)C(C)n1cncc1C[NH3+] | CC(CO)C(C)n1cncc1C[NH3+] | |
e6e29340-a834-4d26-9017-50b70bb5e677 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCOc1cc(-c2ccccc2)cc(C([NH3+])C(=O)NCCCO)c1"} | {"source_smiles": "CCCOc1cccc(C([NH3+])C(=O)NCCCO)c1", "reference": "CCCOc1cc(-c2ccccc2)cc(C([NH3+])C(=O)NCCCO)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's see. The user provided the SMILES string CCCOc1cccc(C([NH3+])C(=O)NCCCO)c1 and wants to add a benzene ring as a functional group.
First, I need to analyze the existing structure. The molecule has an ethyl propyl ether group (CCCOc) attached to a benzene ring. The benzene ring (c1cccc...c1) has substituents... | {"molecule_analysis": "The input molecule contains a benzene ring with two substituents: (1) an ethyl propyl ether group (CCCOc-) at position 1 and (2) a side chain at position 5 containing a protonated ammonium group ([NH3+]), a carbonyl (C=O), and a tertiary amine-linked ethyl propyl ether (NCCCO). The remaining posi... | {"molecule": "CCCOc1cccc(C([NH3+])C(=O)NCCCO)c1", "added_group": "benzene", "reference": "CCCOc1cc(-c2ccccc2)cc(C([NH3+])C(=O)NCCCO)c1"} | mol_edit/add.json | CCCOc1cccc(C([NH3+])C(=O)NCCCO)c1 | CCCOc1cc(-c2ccccc2)cc(C([NH3+])C(=O)NCCCO)c1 | |
10acc4b2-d5f3-4584-bcb3-f55686a36f83 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)c(-c2ccccc2)c1C(C)(C)C"} | {"source_smiles": "CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C", "reference": "CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)c(-c2ccccc2)c1C(C)(C)C", "added_group": "benzene"} | mol_edit | add | Okay, so the user wants me to add a benzene ring to the given SMILES structure. Let me start by analyzing the original molecule. The SMILES string is CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C. Breaking this down, there's an ethyl group (CCO-) attached to an oxygen which is part of a benzene ri... | {"molecule_analysis": "The input molecule contains an ethoxy group (CCO-), a tertiary butyl group (C(C)(C)C), and a complex bicyclic system with enolate, ketone, and amide functionalities. The central benzene ring (from CCOc1ccc(...)cc1C(C)(C)C) has substituents at positions 1 (ethoxy), 4 (enolate-bicyclic system), and... | {"molecule": "CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C", "added_group": "benzene", "reference": "CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)c(-c2ccccc2)c1C(C)(C)C"} | mol_edit/add.json | CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)cc1C(C)(C)C | CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(O)cc2)c(-c2ccccc2)c1C(C)(C)C | |
a80ef6cb-f223-41c1-b785-5f7e3b4273db | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1ccc(Cl)c(OCn2cc(C(=O)O)c(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1"} | {"source_smiles": "Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1", "reference": "Cc1ccc(Cl)c(OCn2cc(C(=O)O)c(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1", "added_group": "carboxyl"} | mol_edit | add | Okay, let's tackle this problem. The input molecule's SMILES is Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1, and we need to add a carboxyl group. First, I need to analyze the existing functional groups in the molecule.
Looking at the structure, there's a benzene ring (c1ccc...c1) with a methyl group (C), ... | {"molecule_analysis": "The input molecule contains a substituted benzene ring with a methyl group, chlorine atom, and an ether-linked heterocyclic group. The heterocycle (n2) is a pyridine derivative with a carbonyl-linked tertiary amine system (including a quaternary ammonium ion and a methyl-substituted tetrazole rin... | {"molecule": "Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1", "added_group": "carboxyl.", "reference": "Cc1ccc(Cl)c(OCn2cc(C(=O)O)c(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1"} | mol_edit/add.json | Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1 | Cc1ccc(Cl)c(OCn2cc(C(=O)O)c(C(=O)N3CC[NH+](Cc4cnn(C)c4)CC3)n2)c1 | |
be8f5383-a521-4984-9771-e48bdd48c062 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2-c2ccccc2)cc1"} | {"source_smiles": "CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1", "reference": "CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2-c2ccccc2)cc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1, and we need to add a benzene ring as a functional group.
First, I'll analyze the structure. The molecule has a long alkyl chain (CCCCCCCCCCO-) attached to an oxygen, which is part of an aromatic ether (O... | {"molecule_analysis": "The input molecule contains a long alkyl chain (CCCCCCCCCCO-) attached to a para-substituted aromatic ether (Oc1ccc...). The central aromatic ring has a substituent (-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2), which is another benzene ring with an ester group (OC(=O)) connected to a perfluorinated b... | {"molecule": "CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1.", "added_group": "benzene", "reference": "CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2-c2ccccc2)cc1"} | mol_edit/add.json | CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 | CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2-c2ccccc2)cc1 | |
3c84f922-9754-4858-a6ee-31954e4407d5 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C(NC1CC1)c1cc(F)c(C#CCO)cc1O"} | {"source_smiles": "O=C(NC1CC1)c1ccc(C#CCO)c(F)c1", "reference": "O=C(NC1CC1)c1cc(F)c(C#CCO)cc1O", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The input molecule is O=C(NC1CC1)c1ccc(C#CCO)c(F)c1, and we need to add a hydroxyl group. First, I'll analyze the existing structure.
Looking at the SMILES string: The main structure is a benzene ring. The substituents on the ring are a carbonyl group (O=C), an amide group... | {"molecule_analysis": "The input molecule contains a benzene ring with substituents: a carbamate group (O=C(NC1CC1)) at position 1, a fluorine atom at position 5, and a propargyl ether (C#CCO) at position 4. The remaining positions (2, 3, 6) are available for modification. The carbamate and fluorine are electron-withdr... | {"molecule": "O=C(NC1CC1)c1ccc(C#CCO)c(F)c1.", "added_group": "hydroxyl", "reference": "O=C(NC1CC1)c1cc(F)c(C#CCO)cc1O"} | mol_edit/add.json | O=C(NC1CC1)c1ccc(C#CCO)c(F)c1 | O=C(NC1CC1)c1cc(F)c(C#CCO)cc1O | |
1df50a76-c4a9-40d8-8463-969e4c332b24 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cc(C)nc(NN=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC(C)C(=O)O)c2)n1"} | {"source_smiles": "CCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1", "reference": "Cc1cc(C)nc(NN=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC(C)C(=O)O)c2)n1", "added_group": "carboxyl"} | mol_edit | add | Okay, so I need to add a carboxyl group to the given SMILES string. Let me start by analyzing the original molecule. The SMILES is CCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1. Breaking this down, I see an ethyl group (CCO-) attached to an oxygen, which is part of a benzene ring. The ring has a substituent that's a ... | {"molecule_analysis": "The input molecule contains an aromatic ring with ethoxy (OCC) and ethyl ester-amide (OCC(=O)N) substituents, a hydrazone group (C=NN) linking to a methyl-substituted pyrimidine ring, and a terminal benzene. Key functional groups: ether, ester, amide, hydrazone, aromatic systems.", "function_grou... | {"molecule": "CCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1", "added_group": "carboxyl.", "reference": "Cc1cc(C)nc(NN=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC(C)C(=O)O)c2)n1"} | mol_edit/add.json | CCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1 | Cc1cc(C)nc(NN=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC(C)C(=O)O)c2)n1 | |
8acd0bf3-694a-4330-9292-c8eac2dc852b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2-c2ccccc2)cc1"} | {"source_smiles": "COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1", "reference": "COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2-c2ccccc2)cc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the given SMILES structure. First, I need to analyze the original molecule. The SMILES is COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1. Breaking it down, there's a methyl ester (COC(=O)), a propyl chain (CCc), and several aromatic rings con... | {"molecule_analysis": "The input molecule contains a methyl ester (COC(=O)), a propyl chain (CCc), and multiple aromatic rings connected via ether linkages (Oc...). Key functional groups include esters, ethers, and substituted benzene rings.", "function_group_introduce_strategy": "The benzene group can be added as a su... | {"molecule": "COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1", "added_group": "benzene", "reference": "COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2-c2ccccc2)cc1"} | mol_edit/add.json | COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1 | COC(=O)CCc1ccc(OCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2-c2ccccc2)cc1 | |
87dbc507-09a8-45a4-8bca-fa65cc7a5638 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COC(=O)c1c(-c2ccccc2)cnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1"} | {"source_smiles": "COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1", "reference": "COC(=O)c1c(-c2ccccc2)cnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1", "added_group": "benzene"} | mol_edit | add | Okay, let's see. The input molecule's SMILES is COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1. The functional group to add is benzene. So, I need to figure out where to attach the benzene ring.
First, I'll analyze the structure. The molecule has a central aromatic ring connected to another aromatic ring via a single b... | {"molecule_analysis": "The input molecule contains a pyridine ring substituted with a methyl ester (COC=O) and a trifluoromethyl group (C(F)(F)F). It is connected via a single bond to a benzene ring substituted with a trifluoromethoxy group (OC(F)(F)F). The pyridine ring has available positions for substitution at carb... | {"molecule": "COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1.", "added_group": "benzene", "reference": "COC(=O)c1c(-c2ccccc2)cnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1"} | mol_edit/add.json | COC(=O)c1ccnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1 | COC(=O)c1c(-c2ccccc2)cnc(C(F)(F)F)c1-c1ccc(OC(F)(F)F)cc1 | |
f546aff5-be06-49a6-80d2-c060b8d01482 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2cc(-c3ccccc3)c3ccccc3c2)CC1"} | {"source_smiles": "O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1", "reference": "O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2cc(-c3ccccc3)c3ccccc3c2)CC1", "added_group": "benzene"} | mol_edit | add | Alright, let's tackle this problem step by step. The user wants to add a benzene ring to the given molecule. The input SMILES is O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1, and the functional group to add is benzene. The expected answer is O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2cc(-c3ccccc3)c3ccccc3c2)CC1, b... | {"molecule_analysis": "The input molecule contains a urea group (O=C(N-)), two benzene rings attached to the central urea nitrogen, a cyclohexane ring with an ammonium group ([NH+]), and a biphenyl system (two fused benzene rings) connected to the ammonium via a CH2 group. The biphenyl moiety (Cc2ccc3ccccc3c2) is a cri... | {"molecule": "O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1.", "added_group": "benzene", "reference": "O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2cc(-c3ccccc3)c3ccccc3c2)CC1"} | mol_edit/add.json | O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1 | O=C(NC(c1ccccc1)c1ccccc1)C1CC[NH+](Cc2cc(-c3ccccc3)c3ccccc3c2)CC1 | |
e1081218-46ca-4c27-8401-85f211be2192 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(CO)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1"} | {"source_smiles": "CC(C)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1", "reference": "CC(CO)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group to the given molecule. The input SMILES is CC(C)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1. First, I need to analyze the structure to understand where the functional groups are and identify possible sites for adding the hydroxyl.
Looking at ... | {"molecule_analysis": "The input molecule contains a tertiary amine group (N connected to three alkyl groups), a protonated aromatic pyridine-like ring ([nH+]), an amide group (C(=O)N), and two chlorine-substituted benzene rings. The alkyl chain attached to the amine is a branched isobutyl group (CC(C)N).", "function_g... | {"molecule": "CC(C)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1.", "added_group": "hydroxyl", "reference": "CC(CO)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1"} | mol_edit/add.json | CC(C)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1 | CC(CO)Nc1cc[nH+]c(C(=O)Nc2c(Cl)cccc2Cl)c1 | |
86223763-69b3-4136-a69a-bf59c1d6ff5f | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2-c2ccccc2)SC1=[NH+]c1ccc(F)cc1"} | {"source_smiles": "C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)SC1=[NH+]c1ccc(F)cc1", "reference": "C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2-c2ccccc2)SC1=[NH+]c1ccc(F)cc1", "added_group": "benzene"} | mol_edit | add | Okay, so I need to figure out how to add a benzene ring to the given SMILES string. Let me start by looking at the original molecule's structure. The SMILES is C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)SC1=[NH+]c1ccc(F)cc1. Breaking this down, there's a propenyl group (C=CC), then a nitrogen connected to a carbonyl group (O=C), ... | {"molecule_analysis": "The input molecule contains a propenyl group (C=C-C), a thiazolidine-like ring (N1C(=O)C...SC1=[NH+]), a brominated phenyl ring (c2ccc(Br)cc2), and a fluorinated phenyl ring (c1ccc(F)cc1). Key functional groups include an enamine (C=CCN), amide (C(=O)), thioether (S-C), and aryl halides (Br, F)."... | {"molecule": "C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)SC1=[NH+]c1ccc(F)cc1", "added_group": "benzene", "reference": "C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2-c2ccccc2)SC1=[NH+]c1ccc(F)cc1"} | mol_edit/add.json | C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2)SC1=[NH+]c1ccc(F)cc1 | C=CCN1C(=O)C(CC(=O)c2ccc(Br)cc2-c2ccccc2)SC1=[NH+]c1ccc(F)cc1 | |
f1ef4db3-1169-440e-b29b-af06aea6fb1e | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2-c2ccccc2)c1"} | {"source_smiles": "Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)c1", "reference": "Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2-c2ccccc2)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is given as Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)c1, and the task is to add a benzene ring as a functional group. First, I need to analyze the existing structure to figure out where the benzene can be added.
Looking at the SMILES string, the main structure is a ... | {"molecule_analysis": "The input molecule contains a central benzene ring (c1) with a methyl group (C) at position 1 and a sulfonamide group (NS(=O)(=O)) at position 4. The sulfonamide connects to a second benzene ring (c2), which has a carbamate-like substituent (C(=O)OCC(N)=O) at position 4. The molecule features aro... | {"molecule": "Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)c1", "added_group": "benzene", "reference": "Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2-c2ccccc2)c1"} | mol_edit/add.json | Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)c1 | Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2-c2ccccc2)c1 | |
aaf5a357-5eeb-41bf-bfd1-00a6ca63affa | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccc(O)cc2)cc1"} | {"source_smiles": "O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccccc2)cc1", "reference": "O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccc(O)cc2)cc1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a hydroxyl group. The given SMILES is O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccccc2)cc1. Let me parse this structure first.
First, I need to analyze the existing functional groups. The molecule has a carboxylate group (O=C([O-]) attached t... | {"molecule_analysis": "The input molecule is a carboxylate anion (O=C([O-])) attached to a benzene ring. The benzene ring has a substituent containing a conjugated system: a central carbon chain (CC=CC) connecting to another benzene ring (c2ccc(O)cc2) with a hydroxyl group and an unsubstituted benzene ring (c2ccccc2)."... | {"molecule": "O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccccc2)cc1", "added_group": "hydroxyl.", "reference": "O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccc(O)cc2)cc1"} | mol_edit/add.json | O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccccc2)cc1 | O=C([O-])c1ccc(CC(=CCc2ccc(O)cc2)c2ccc(O)cc2)cc1 | |
78969a2f-d943-43d3-a75c-29150fd5a719 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cc(F)c(N)c(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1"} | {"source_smiles": "Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1", "reference": "Cc1cc(F)c(N)c(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an amine group to the given SMILES string. The input molecule is Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1.
First, I need to analyze the structure. Let me parse the SMILES. The main ring is a benzene (c1...c1). Substituents on the benzene are: a methyl group (... | {"molecule_analysis": "The input molecule (SMILES: Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1) contains a substituted benzene ring with a methyl group, fluorine atom, and a sulfonamide-linked secondary aromatic ring. The sulfonamide group (NS(=O)(=O)) is attached to the main benzene, and the secondary ring includes ... | {"molecule": "Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1", "added_group": "amine.", "reference": "Cc1cc(F)c(N)c(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1"} | mol_edit/add.json | Cc1cc(F)cc(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1 | Cc1cc(F)c(N)c(NS(=O)(=O)c2ccc(Cl)c(C[NH3+])c2)c1 | |
b34312ef-e7ab-4d53-91b7-8bbd120060ae | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C[NH2+]C(Cc1cc(Br)c(F)cc1O)C1CCc2ccccc21"} | {"source_smiles": "C[NH2+]C(Cc1ccc(F)c(Br)c1)C1CCc2ccccc21", "reference": "C[NH2+]C(Cc1cc(Br)c(F)cc1O)C1CCc2ccccc21", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group (-OH) to the given SMILES structure. The input molecule is C[NH2+]C(Cc1ccc(F)c(Br)c1)C1CCc2ccccc21. First, I need to analyze the structure to understand where the functional groups are and identify possible sites for adding the hydroxy... | {"molecule_analysis": "The input molecule contains a protonated tertiary amine ([NH2+]), a cyclopropane ring fused to a benzene ring (C1CCc2ccccc21), and a benzyl side chain (Cc1ccc(F)c(Br)c1) with fluorine (F) and bromine (Br) substituents on the aromatic ring. The side chain aromatic ring has available positions for ... | {"molecule": "C[NH2+]C(Cc1ccc(F)c(Br)c1)C1CCc2ccccc21.", "added_group": "hydroxyl", "reference": "C[NH2+]C(Cc1cc(Br)c(F)cc1O)C1CCc2ccccc21"} | mol_edit/add.json | C[NH2+]C(Cc1ccc(F)c(Br)c1)C1CCc2ccccc21 | C[NH2+]C(Cc1cc(Br)c(F)cc1O)C1CCc2ccccc21 | |
04459a49-140b-4dc3-9e8f-47aee0596eb1 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCC(O)C2)C1"} | {"source_smiles": "O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1", "reference": "O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCC(O)C2)C1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided a SMILES string and wants to add a hydroxyl group. The input molecule is O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1, and the functional group to add is hydroxyl. The expected output is given, but I need to figure it out myself.
First, I'll analyze the existing... | {"molecule_analysis": "The input molecule contains a urea group (O=C(N-)), a cyclopropane ring (NCC1CC1), a piperidine ring (C1CCCN...C1), and a ketone-substituted cyclohexane ring (C(=O)C2(O)CCCC2) with an existing hydroxyl group on C2. The structure has multiple saturated rings and polar functional groups.", "functio... | {"molecule": "O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1.", "added_group": "hydroxyl", "reference": "O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCC(O)C2)C1"} | mol_edit/add.json | O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCCC2)C1 | O=C(NCC1CC1)C1CCCN(C(=O)C2(O)CCC(O)C2)C1 | |
84bef176-d317-44e1-b451-06fcaf4bd369 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "NC1COC2(CCN(c3nc4ccccn4c(=O)c3C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)CC2)O1"} | {"source_smiles": "O=C1C(=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1", "reference": "NC1COC2(CCN(c3nc4ccccn4c(=O)c3C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)CC2)O1", "added_group": "amine"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add an amine group to the given SMILES string. First, I need to analyze the original molecule to identify existing functional groups and possible sites for adding the amine.
Looking at the SMILES: O=C1C(=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1. Breaki... | {"molecule_analysis": "The input molecule contains a complex bicyclic structure with multiple functional groups: lactam (O=C-N), thioamide (SC(=S)), aromatic rings with fluorine substitution, and a bridged morpholine-piperazine system (N3CCC4(CC3)OCCO4). The reactive sites include the conjugated double bond (C=C), arom... | {"molecule": "O=C1C(=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1", "added_group": "amine.", "reference": "NC1COC2(CCN(c3nc4ccccn4c(=O)c3C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)CC2)O1"} | mol_edit/add.json | O=C1C(=Cc2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1 | NC1COC2(CCN(c3nc4ccccn4c(=O)c3C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)CC2)O1 | |
45ea7140-528e-4416-b0db-62c22cb36da5 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(Cc1ccccc1)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O"} | {"source_smiles": "CC(C)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O", "reference": "CC(Cc1ccccc1)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O", "added_group": "benzene"} | mol_edit | add | Okay, so I need to figure out how to add a benzene ring to the given SMILES structure. The input molecule is CC(C)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O. Let me start by analyzing the structure.
First, I'll parse the SMILES. The molecule has a main ring structure. The part "n1c(=O)c2nscc2n(...)c1=O" suggests a bi... | {"molecule_analysis": "The input molecule contains a bicyclic system with two ketone groups (c(=O)), a thiazole-like ring (c2nscc2), and an N-linked ethyl group (CC(=O)N...) bearing a substituted benzene (F and Cl substituents). The substituent CC(C) on the nitrogen (n1) is a propyl group with a methyl branch (CH(CH3)C... | {"molecule": "CC(C)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O.", "added_group": "benzene", "reference": "CC(Cc1ccccc1)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O"} | mol_edit/add.json | CC(C)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O | CC(Cc1ccccc1)n1c(=O)c2nscc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O | |
5fc1da76-13b9-41c9-b464-62862bafac58 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C=CCC1CCCC(CC(CCCO)OCc2ccccc2)N1C(=O)OC"} | {"source_smiles": "C=CCC1CCCC(CC(CCC)OCc2ccccc2)N1C(=O)OC", "reference": "C=CCC1CCCC(CC(CCCO)OCc2ccccc2)N1C(=O)OC", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group (-OH) to the given SMILES string: C=CCC1CCCC(CC(CCC)OCc2ccccc2)N1C(=O)OC.
First, I need to analyze the existing functional groups in the molecule. Let's parse the SMILES. Starting from the left, there's a double bond (C=C), then a ch... | {"molecule_analysis": "The molecule contains a cyclohexane ring with substituents: a C=CC chain, a carbamate group (N1C(=O)OC), and a branched chain (CC(CCC)OCc2ccccc2) containing an ether-linked benzyl group and a terminal propyl group (CCC). Existing functional groups include alkene, carbamate, ether, and alkyl chain... | {"molecule": "C=CCC1CCCC(CC(CCC)OCc2ccccc2)N1C(=O)OC.", "added_group": "hydroxyl", "reference": "C=CCC1CCCC(CC(CCCO)OCc2ccccc2)N1C(=O)OC"} | mol_edit/add.json | C=CCC1CCCC(CC(CCC)OCc2ccccc2)N1C(=O)OC | C=CCC1CCCC(CC(CCCO)OCc2ccccc2)N1C(=O)OC | |
d2b03128-3ad7-49f3-8b63-e78f8a68aefb | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOC(N)C1"} | {"source_smiles": "Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1", "reference": "Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOC(N)C1", "added_group": "amine"} | mol_edit | add | Alright, let's tackle this problem. The user provided the SMILES string Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 and wants to add an amine group. First, I need to analyze the existing functional groups in the molecule.
Looking at the SMILES, there's a substituted benzene ring (the Cc1cccc(C)c1 part), connected... | {"molecule_analysis": "The input molecule contains a substituted benzene ring, a tetrazole ring (n1nnnc1), a thioether (SCC(=O)), an amide (NCC(C)(C)), a protonated tertiary amine ([NH+]1CCOCC1), and a morpholine-like ring (CCOCC1). The morpholine ring is part of a 6-membered structure with a protonated nitrogen.", "fu... | {"molecule": "Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1", "added_group": "amine.", "reference": "Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOC(N)C1"} | mol_edit/add.json | Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 | Cc1cccc(C)c1-n1nnnc1SCC(=O)NCC(C)(C)[NH+]1CCOC(N)C1 | |
5c7b0ab6-343f-4473-beb0-c87310a3e307 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c(S)cc21"} | {"source_smiles": "CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21", "reference": "CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c(S)cc21", "added_group": "thiol"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a thiol group (-SH) to the given SMILES string. The input molecule is CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21.
First, I need to analyze the existing functional groups in the molecule. Looking at the SMILES, there are several groups p... | {"molecule_analysis": "The input molecule contains an acetamide group (CC(=O)N), a piperazine-like bicyclic system (N1CCc2ccc21), a secondary amide (C(=O)NCCC...), a fluorinated aryl group (-c4ccc(F)cc4), a nitrile (C#N), and a pyrazole-like heterocycle (nn...c3C#N). The bicyclic aromatic system (ccc21) has available p... | {"molecule": "CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21.", "added_group": "thiol", "reference": "CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c(S)cc21"} | mol_edit/add.json | CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21 | CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c(S)cc21 | |
9af76d1e-e760-4e94-8e24-9b469d78c131 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1c(SCC(CSc2n[nH]c(N)n2)C(=O)O)ccnc1CSc1nc2ccccc2[nH]1"} | {"source_smiles": "Cc1c(SCCCSc2n[nH]c(N)n2)ccnc1CSc1nc2ccccc2[nH]1", "reference": "Cc1c(SCC(CSc2n[nH]c(N)n2)C(=O)O)ccnc1CSc1nc2ccccc2[nH]1", "added_group": "carboxyl"} | mol_edit | add | Okay, let's see. The user wants to add a carboxyl group to the given SMILES string. The input molecule is Cc1c(SCCCSc2n[nH]c(N)n2)ccnc1CSc1nc2ccccc2[nH]1. First, I need to analyze the structure.
Looking at the SMILES, the molecule has a thiophene ring (the S in the middle), some alkyl chains with sulfur atoms, and sev... | {"molecule_analysis": "The input molecule contains a thiophene ring (c1ccnc1C) with substituents: a methyl group (C), a thioether chain (SCCCSc2n[nH]c(N)n2), and a methylthio-linked imidazole ring (CSc1nc2ccccc2[nH]1). The thioether chain has a secondary amine (NH) and a diazole ring (n[nH]c(N)n2).", "function_group_in... | {"molecule": "Cc1c(SCCCSc2n[nH]c(N)n2)ccnc1CSc1nc2ccccc2[nH]1", "added_group": "carboxyl.", "reference": "Cc1c(SCC(CSc2n[nH]c(N)n2)C(=O)O)ccnc1CSc1nc2ccccc2[nH]1"} | mol_edit/add.json | Cc1c(SCCCSc2n[nH]c(N)n2)ccnc1CSc1nc2ccccc2[nH]1 | Cc1c(SCC(CSc2n[nH]c(N)n2)C(=O)O)ccnc1CSc1nc2ccccc2[nH]1 | |
17b17de4-e105-4b97-9062-a8698ede2690 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCN(CC)C(=O)CCNC(=O)NC(O)(CCOC)C(=O)[O-]"} | {"source_smiles": "CCN(CC)C(=O)CCNC(=O)NC(CCOC)C(=O)[O-]", "reference": "CCN(CC)C(=O)CCNC(=O)NC(O)(CCOC)C(=O)[O-]", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a hydroxyl group. First, I need to understand the original molecule's structure. The SMILES is CCN(CC)C(=O)CCNC(=O)NC(CCOC)C(=O)[O-]. Let me break it down.
Starting from the left: CCN(CC) is a diethylamine group attached to a carbonyl ... | {"molecule_analysis": "The input molecule contains a urea group (NC(=O)N), two amide groups (C(=O)N), a carboxylate anion (C(=O)[O-]), an ether (CCOC), and tertiary amine (CCN(CC)). The target modification site is likely the central carbon in the urea moiety (NC(CCOC)C(=O)[O-]), which is bonded to the urea nitrogen, an... | {"molecule": "CCN(CC)C(=O)CCNC(=O)NC(CCOC)C(=O)[O-]", "added_group": "hydroxyl.", "reference": "CCN(CC)C(=O)CCNC(=O)NC(O)(CCOC)C(=O)[O-]"} | mol_edit/add.json | CCN(CC)C(=O)CCNC(=O)NC(CCOC)C(=O)[O-] | CCN(CC)C(=O)CCNC(=O)NC(O)(CCOC)C(=O)[O-] | |
13459839-dc9c-408a-b6a5-fbacca8fa9e6 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "NC(=O)c1ccc(C(F)(F)F)nc1Nc1ncc(CO)s1"} | {"source_smiles": "Cc1cnc(Nc2nc(C(F)(F)F)ccc2C(N)=O)s1", "reference": "NC(=O)c1ccc(C(F)(F)F)nc1Nc1ncc(CO)s1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The user provided the SMILES string Cc1cnc(Nc2nc(C(F)(F)F)ccc2C(N)=O)s1 and wants to add a hydroxyl group. First, I need to analyze the existing functional groups in the molecule.
Looking at the SMILES, there's a central ring structure. The substituents include a methyl group (C), an a... | {"molecule_analysis": "The input molecule contains a thiazole ring (with a methyl substituent), an aromatic ring with a trifluoromethyl group, and a urea/amide group (C(N)=O). Key functional groups include the thiazole ring, trifluoromethyl, and the urea/amide moiety.", "function_group_introduce_strategy": "The hydroxy... | {"molecule": "Cc1cnc(Nc2nc(C(F)(F)F)ccc2C(N)=O)s1", "added_group": "hydroxyl.", "reference": "NC(=O)c1ccc(C(F)(F)F)nc1Nc1ncc(CO)s1"} | mol_edit/add.json | Cc1cnc(Nc2nc(C(F)(F)F)ccc2C(N)=O)s1 | NC(=O)c1ccc(C(F)(F)F)nc1Nc1ncc(CO)s1 | |
1c228b59-7203-4bfa-a3d4-6e95e1e93a1b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=C(Cc1ccc2cc(-c3ccccc3)ccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2"} | {"source_smiles": "O=C(Cc1ccc2ccccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2", "reference": "O=C(Cc1ccc2cc(-c3ccccc3)ccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2", "added_group": "benzene"} | mol_edit | add | Okay, let me try to figure out how to add a benzene ring to this molecule. The input SMILES is O=C(Cc1ccc2ccccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2. The functional group to add is benzene.
First, I need to analyze the existing structure. Let's break down the SMILES. The molecule starts with a carbonyl group (O=C), ... | {"molecule_analysis": "The input molecule contains a carbonyl group (O=C), a naphthalene-like bicyclic aromatic system (Cc1ccc2ccccc2c1), an aniline-derived amine group (Nc1...), a thiophene ring (-c1cccs1), and a substituted benzene with a hydroxyl group (-c1ccc(O)cc1). The bicyclic system consists of two fused benzen... | {"molecule": "O=C(Cc1ccc2ccccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2.", "added_group": "benzene", "reference": "O=C(Cc1ccc2cc(-c3ccccc3)ccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2"} | mol_edit/add.json | O=C(Cc1ccc2ccccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2 | O=C(Cc1ccc2cc(-c3ccccc3)ccc2c1)Nc1nc2c(nc1-c1cccs1)-c1ccc(O)cc1CC2 | |
66d8cbb8-7fcd-49fc-a0d3-e198e44ed355 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1"} | {"source_smiles": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1", "reference": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES string. First, I need to analyze the original molecule to understand its structure and existing functional groups.
Looking at the SMILES: CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1. Breaking it down, th... | {"molecule_analysis": "The input molecule contains an acetamide group (CC(=O)N), a fused cyclohexene-phenyl ring system, a sulfonamide group (S(=O)(=O)N), and a cyclohexane ring connected to the sulfonamide nitrogen. The structure also includes aromatic systems and aliphatic chains.", "function_group_introduce_strategy... | {"molecule": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.", "added_group": "benzene", "reference": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1"} | mol_edit/add.json | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)c1 | |
174e5875-87c8-4fbe-8b12-43c6ca350b2e | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "C[NH+]=C(NCCC(COCCc1ccccc1)c1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1"} | {"source_smiles": "C[NH+]=C(NCCCCOCCc1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1", "reference": "C[NH+]=C(NCCC(COCCc1ccccc1)c1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1", "added_group": "benzene"} | mol_edit | add | Okay, let me try to work through this problem. The user wants to add a benzene ring to the given SMILES structure. First, I need to parse the original SMILES to understand the structure.
The input SMILES is C[NH+]=C(NCCCCOCCc1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1. Breaking this down, the central part is a guanidine-like ... | {"molecule_analysis": "The input molecule contains a guanidine core (C[NH+]=C(...)N...) with two substituents: (1) a chain (NCCCCOCCc1ccccc1) featuring an ether-linked benzyl group (OCCc1ccccc1), and (2) a cyclohexane-derived ammonium group (NC1CC[NH+](Cc2ccccc2)C(C)C1) with a benzyl substituent. Existing functional gr... | {"molecule": "C[NH+]=C(NCCCCOCCc1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1.", "added_group": "benzene", "reference": "C[NH+]=C(NCCC(COCCc1ccccc1)c1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1"} | mol_edit/add.json | C[NH+]=C(NCCCCOCCc1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1 | C[NH+]=C(NCCC(COCCc1ccccc1)c1ccccc1)NC1CC[NH+](Cc2ccccc2)C(C)C1 | |
a6d54606-fc0c-434e-97fb-c04d3e3a0f89 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCC(O)Cn1nc2c(c1CC=O)-c1sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c1CC2"} | {"source_smiles": "CCCCC(O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12", "reference": "CCCCC(O)Cn1nc2c(c1CC=O)-c1sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c1CC2", "added_group": "aldehyde"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add an aldehyde group to the given SMILES string. First, I need to analyze the original molecule's structure.
Looking at the SMILES: CCCCC(O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12. Breaking it down, the molecule has a pentyl chain (CCC... | {"molecule_analysis": "The molecule contains a pentyl chain with a hydroxyl group, fused bicyclic heteroaromatic systems (including pyridine and thiophene rings), an aniline derivative with chlorine and methoxy-aryl-fluorine substituents. Key functional groups: secondary alcohol, tertiary amine, thioether, and aromatic... | {"molecule": "CCCCC(O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.", "added_group": "aldehyde", "reference": "CCCCC(O)Cn1nc2c(c1CC=O)-c1sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c1CC2"} | mol_edit/add.json | CCCCC(O)Cn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12 | CCCCC(O)Cn1nc2c(c1CC=O)-c1sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c1CC2 | |
44c9e9be-3851-4f70-a321-dfa041d48d57 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(CN)NC(=O)c1csc(-c2ccccn2)n1"} | {"source_smiles": "CC(C)NC(=O)c1csc(-c2ccccn2)n1", "reference": "CC(CN)NC(=O)c1csc(-c2ccccn2)n1", "added_group": "amine"} | mol_edit | add | Okay, so the user wants me to add an amine group to the given SMILES structure: CC(C)NC(=O)c1csc(-c2ccccn2)n1. Let me start by analyzing the molecule.
First, I'll break down the existing functional groups. The molecule has an amide group (NC=O), which is attached to a cyclopentane ring (the c1csc...n1 part). The cyclo... | {"molecule_analysis": "The input molecule contains an amide group (NC=O), a thioether-linked cyclopentane ring (c1csc...n1), and a pyridyl substituent (-c2ccccn2). The alkyl chain (CC(C)N) attached to the amide nitrogen is a tertiary carbon environment.", "function_group_introduce_strategy": "The tertiary carbon in the... | {"molecule": "CC(C)NC(=O)c1csc(-c2ccccn2)n1", "added_group": "amine.", "reference": "CC(CN)NC(=O)c1csc(-c2ccccn2)n1"} | mol_edit/add.json | CC(C)NC(=O)c1csc(-c2ccccn2)n1 | CC(CN)NC(=O)c1csc(-c2ccccn2)n1 | |
8af1a686-55ff-48b6-9ed3-8e925c885e22 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1nn(C)c(NCc2cccc(OC3CCCC(c4ccccc4)C3)c2)c1[N+](=O)[O-]"} | {"source_smiles": "Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-]", "reference": "Cc1nn(C)c(NCc2cccc(OC3CCCC(c4ccccc4)C3)c2)c1[N+](=O)[O-]", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the given SMILES string. The input molecule is Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-]. The functional group to add is benzene.
First, I need to analyze the existing structure. Let me parse the SMILES. The main structure seems to be a tria... | {"molecule_analysis": "The input molecule contains a triazole ring with substituents: a methyl group, a nitro group ([N+](=O)[O-]), and an N-ethyl group connected to a benzene ring (via NCc2...). The benzene ring (c2) is further substituted with an O-linked cyclohexane group (OC3CCCCC3).", "function_group_introduce_str... | {"molecule": "Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-].", "added_group": "benzene", "reference": "Cc1nn(C)c(NCc2cccc(OC3CCCC(c4ccccc4)C3)c2)c1[N+](=O)[O-]"} | mol_edit/add.json | Cc1nn(C)c(NCc2cccc(OC3CCCCC3)c2)c1[N+](=O)[O-] | Cc1nn(C)c(NCc2cccc(OC3CCCC(c4ccccc4)C3)c2)c1[N+](=O)[O-] | |
3cad382c-df19-4d34-9a63-73e94277069b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)c(-c3ccccc3)c2)c(C)c1"} | {"source_smiles": "Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)cc2)c(C)c1", "reference": "Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)c(-c3ccccc3)c2)c(C)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a benzene ring as a functional group. First, I need to understand the original molecule's structure.
Looking at the SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)cc2)c(C)c1. Breaking it down, there's a central benzene ring (the first 'c1c... | {"molecule_analysis": "The input molecule contains a central benzene ring with methyl groups at positions 1 and 5, a sulfonyl group (-S(=O)=O) at position 4, and a secondary amine (-N-) at position 4 connecting to another aromatic ring (c2). The c2 ring has a para-substituted secondary amine (-N-) linked to an isoxazol... | {"molecule": "Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)cc2)c(C)c1", "added_group": "benzene", "reference": "Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)c(-c3ccccc3)c2)c(C)c1"} | mol_edit/add.json | Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)cc2)c(C)c1 | Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(C)on3)c(-c3ccccc3)c2)c(C)c1 | |
4e915716-db32-41a6-a81d-b43aee960545 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COCC(C)CNC(=O)NC(CCC(O)OC)C(=O)[O-]"} | {"source_smiles": "COCCCC(NC(=O)NCC(C)COC)C(=O)[O-]", "reference": "COCC(C)CNC(=O)NC(CCC(O)OC)C(=O)[O-]", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is COCCCC(NC(=O)NCC(C)COC)C(=O)[O-], and I need to add a hydroxyl group. First, I'll parse the SMILES to understand the structure.
The molecule has an ether (COC), an amide group (NC(=O)), another amide or urea-like group (NC(=O)N), a carboxylate (C(=O)[O-]), and som... | {"molecule_analysis": "The input molecule contains a methoxy group (COC), a branched alkyl chain, a urea functional group (NC(=O)N), and a carboxylate group (C(=O)[O-]). The main backbone includes a central carbon chain connected to these functional groups.", "function_group_introduce_strategy": "The hydroxyl group (-O... | {"molecule": "COCCCC(NC(=O)NCC(C)COC)C(=O)[O-]", "added_group": "hydroxyl.", "reference": "COCC(C)CNC(=O)NC(CCC(O)OC)C(=O)[O-]"} | mol_edit/add.json | COCCCC(NC(=O)NCC(C)COC)C(=O)[O-] | COCC(C)CNC(=O)NC(CCC(O)OC)C(=O)[O-] | |
2e2af484-e22b-4485-b892-a553ec7c36f5 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "Cc1ccc(S(=O)(=O)N(c2cccc(Cl)c2)C(O)C(=O)Nc2ccc(C)c(Cl)c2)cc1"} | {"source_smiles": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1", "reference": "Cc1ccc(S(=O)(=O)N(c2cccc(Cl)c2)C(O)C(=O)Nc2ccc(C)c(Cl)c2)cc1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's see. The user wants to add a hydroxyl group to the given SMILES structure. The input molecule is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1. First, I need to parse the SMILES to understand the structure.
Looking at the SMILES, the main components are a central sulfonamide group (S(=O)(=O)N),... | {"molecule_analysis": "The input molecule contains a central sulfonamide group (S(=O)(=O)N) connected to two aromatic rings (one with methyl and chlorine substituents, the other with chlorine substituents) and an ethyl chain bearing a secondary amide (CC(=O)N). The sulfonamide nitrogen is bonded to the ethyl chain and ... | {"molecule": "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1.", "added_group": "hydroxyl", "reference": "Cc1ccc(S(=O)(=O)N(c2cccc(Cl)c2)C(O)C(=O)Nc2ccc(C)c(Cl)c2)cc1"} | mol_edit/add.json | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cccc(Cl)c2)cc1 | Cc1ccc(S(=O)(=O)N(c2cccc(Cl)c2)C(O)C(=O)Nc2ccc(C)c(Cl)c2)cc1 | |
1afa3378-22b8-4cd6-9261-4b92e87482fd | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1cccc(-c2ccccc2)c1"} | {"source_smiles": "O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1ccccc1", "reference": "O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1cccc(-c2ccccc2)c1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a benzene ring. First, I need to understand the structure of the original molecule.
The input SMILES is O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1ccccc1. Breaking this down: there's a central structure. The "O=c1..." suggests a ketone or ami... | {"molecule_analysis": "The input molecule contains a central quinazolinone ring (O=C1N=C...N=C1), a thioether-linked fluorinated benzene (SCc2c(F)cccc2F), and a benzyl group (CCc1ccccc1). Key functional groups include ketone (quinazolinone), thioether, aromatic rings, and fluorine substituents.", "function_group_introd... | {"molecule": "O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1ccccc1.", "added_group": "benzene", "reference": "O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1cccc(-c2ccccc2)c1"} | mol_edit/add.json | O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1ccccc1 | O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1CCc1cccc(-c2ccccc2)c1 | |
116e6d72-2469-4c18-9388-69e07e7fd7fa | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)(C)C=CC1(OCC(=O)[O-])C2OC(C)(C)OC2OC1C1OC(C)(C)OC1O"} | {"source_smiles": "CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21", "reference": "CC(C)(C)C=CC1(OCC(=O)[O-])C2OC(C)(C)OC2OC1C1OC(C)(C)OC1O", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a hydroxyl group to the given SMILES string. First, I need to understand the structure of the molecule.
Looking at the SMILES: CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21. Breaking it down, the molecule has a double bond (C=C), which is ... | {"molecule_analysis": "The input molecule contains a cyclopropane ring fused with oxygen-containing rings (ethers and esters), a double bond, tert-butyl groups, and a carboxylate group. Key oxygen-rich regions include a cyclic ether (dioxolane/dioxane-like structure) and an ester-linked oxygen.", "function_group_introd... | {"molecule": "CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21.", "added_group": "hydroxyl", "reference": "CC(C)(C)C=CC1(OCC(=O)[O-])C2OC(C)(C)OC2OC1C1OC(C)(C)OC1O"} | mol_edit/add.json | CC(C)(C)C=CC1(OCC(=O)[O-])C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | CC(C)(C)C=CC1(OCC(=O)[O-])C2OC(C)(C)OC2OC1C1OC(C)(C)OC1O | |
d8fa23b7-ce3c-4dc9-8cdb-3dac36ccd75b | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCCN(c1ncc(N)cn1)C(C)Cc1ccccc1"} | {"source_smiles": "CCCCCN(c1ncc(N)cn1)C(C)C", "reference": "CCCCCN(c1ncc(N)cn1)C(C)Cc1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user wants to add a benzene ring to the molecule with the SMILES string CCCCCN(c1ncc(N)cn1)C(C)C. First, I need to analyze the original molecule's structure.
Looking at the SMILES: The main chain starts with five carbons (CCCCC), followed by a nitrogen atom (N) connected to two sub... | {"molecule_analysis": "The input molecule (SMILES: CCCCCN(c1ncc(N)cn1)C(C)C) contains a pentyl chain (CCCCC), a tertiary amine nitrogen connected to a pyrimidine ring (c1ncc(N)cn1) with an amino group (-NH2), and an isopropyl group (C(C)C). The pyrimidine ring is aromatic, and the central nitrogen is bonded to three su... | {"molecule": "CCCCCN(c1ncc(N)cn1)C(C)C", "added_group": "benzene", "reference": "CCCCCN(c1ncc(N)cn1)C(C)Cc1ccccc1"} | mol_edit/add.json | CCCCCN(c1ncc(N)cn1)C(C)C | CCCCCN(c1ncc(N)cn1)C(C)Cc1ccccc1 | |
223945db-ce29-4d2c-bf11-56cc3d6e1d39 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCCCCCCCCCCCCCCCCCSSN(Cc1ccccc1)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C"} | {"source_smiles": "CCCCCCCCCCCCCCCCCCSSN(C)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C", "reference": "CCCCCCCCCCCCCCCCCCSSN(Cc1ccccc1)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES string. The input molecule is CCCCCCCCCCCCCCCCCCSSN(C)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C. The functional group to add is benzene.
First, I need to analyze the existing functional groups in the molecule. Let me parse the ... | {"molecule_analysis": "The input molecule contains a long alkyl chain (CCCCC...), a disulfide group (SS), a tertiary amine (N(C)), a carbonyl group (C=O), a substituted thiazolidine ring (O[NH+]=C1SC(C)(C)C(=O)N1C), and an amide linkage. The nitrogen in the tertiary amine (N(C)) is a potential site for functionalizatio... | {"molecule": "CCCCCCCCCCCCCCCCCCSSN(C)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C.", "added_group": "benzene", "reference": "CCCCCCCCCCCCCCCCCCSSN(Cc1ccccc1)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C"} | mol_edit/add.json | CCCCCCCCCCCCCCCCCCSSN(C)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C | CCCCCCCCCCCCCCCCCCSSN(Cc1ccccc1)C(=O)O[NH+]=C1SC(C)(C)C(=O)N1C | |
309b1a3d-8d5e-4979-a731-1a46272a6cca | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC[NH2+]C1CC(C(CC)c2ccccc2)CN(C(C)C)C1"} | {"source_smiles": "CCCC1CC([NH2+]CC)CN(C(C)C)C1", "reference": "CC[NH2+]C1CC(C(CC)c2ccccc2)CN(C(C)C)C1", "added_group": "benzene"} | mol_edit | add | Okay, so I need to add a benzene ring to the given molecule. Let's start by looking at the SMILES string: CCCC1CC([NH2+]CC)CN(C(C)C)C1. Let me parse this structure step by step.
First, the main structure seems to be a cyclohexane ring. The SMILES starts with CCCC1, which probably forms part of the cyclohexane. Then we... | {"molecule_analysis": "The input molecule (CCCC1CC([NH2+]CC)CN(C(C)C)C1) contains a cyclohexane ring with two substituents: a protonated ethylamine group ([NH2+]CC) and a tertiary amine group (N(C(C)C)). The structure also includes alkyl chains (e.g., CCCC and C(C)C) attached to the ring and substituents.", "function_g... | {"molecule": "CCCC1CC([NH2+]CC)CN(C(C)C)C1", "added_group": "benzene", "reference": "CC[NH2+]C1CC(C(CC)c2ccccc2)CN(C(C)C)C1"} | mol_edit/add.json | CCCC1CC([NH2+]CC)CN(C(C)C)C1 | CC[NH2+]C1CC(C(CC)c2ccccc2)CN(C(C)C)C1 | |
945ee77f-8b15-427c-93a3-04829d4ef9bb | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CC(c3ccccc3)C2)CCC1"} | {"source_smiles": "CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CCC2)CCC1", "reference": "CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CC(c3ccccc3)C2)CCC1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided a SMILES string and wants to add a benzene ring. The given answer is CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CC(c3ccccc3)C2)CCC1, but I need to figure out how to get there without knowing that initially.
First, I'll analyze the original molecule. The S... | {"molecule_analysis": "The input molecule contains a tert-butyldimethylsilyl (TBDMS) ether group ([Si](C)(C)O), a cyclohexene ring (C1CCCC...), and two conjugated cyclopropane-containing substituents (=C2CCCC(=C3CCCC3)CCC2). The structure features multiple aliphatic chains and unsaturated bonds.", "function_group_intro... | {"molecule": "CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CCC2)CCC1.", "added_group": "benzene", "reference": "CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CC(c3ccccc3)C2)CCC1"} | mol_edit/add.json | CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CCC2)CCC1 | CC(C)(C)[Si](C)(C)OC1CCCC(=C2CCCC(=C3CCCC3)CC(c3ccccc3)C2)CCC1 | |
2e36010a-cbd1-4986-ad0e-34840c467473 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COc1cccc(C(=O)OC(C(=O)OC(C)c2ccccc2)c2ccc(Br)cc2F)c1OC"} | {"source_smiles": "CCOC(=O)C(OC(=O)c1cccc(OC)c1OC)c1ccc(Br)cc1F", "reference": "COc1cccc(C(=O)OC(C(=O)OC(C)c2ccccc2)c2ccc(Br)cc2F)c1OC", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem step by step. The user wants to add a benzene ring to the given SMILES structure. First, I need to understand the original molecule's structure. The SMILES is CCOC(=O)C(OC(=O)c1cccc(OC)c1OC)c1ccc(Br)cc1F. Breaking this down, the main chain starts with CCO (ethyl group) attached to a carb... | {"molecule_analysis": "The input molecule contains two ester groups (CCOC(=O) and OC(=O)), a bromo-fluorobenzene ring (c1ccc(Br)cc1F), and a dimethoxy-substituted aromatic ring (c1cccc(OC)c1OC). The central carbon is connected to the two ester groups and the bromo-fluorobenzene.", "function_group_introduce_strategy": "... | {"molecule": "CCOC(=O)C(OC(=O)c1cccc(OC)c1OC)c1ccc(Br)cc1F", "added_group": "benzene", "reference": "COc1cccc(C(=O)OC(C(=O)OC(C)c2ccccc2)c2ccc(Br)cc2F)c1OC"} | mol_edit/add.json | CCOC(=O)C(OC(=O)c1cccc(OC)c1OC)c1ccc(Br)cc1F | COc1cccc(C(=O)OC(C(=O)OC(C)c2ccccc2)c2ccc(Br)cc2F)c1OC | |
5751ef04-7746-416e-95cc-e58550b8036f | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "COc1ccc(O)cc1C=Cc1ccc2cccc(C(=O)[O-])c2n1"} | {"source_smiles": "COc1ccccc1C=Cc1ccc2cccc(C(=O)[O-])c2n1", "reference": "COc1ccc(O)cc1C=Cc1ccc2cccc(C(=O)[O-])c2n1", "added_group": "hydroxyl"} | mol_edit | add | Okay, let's tackle this problem step by step. The user provided a SMILES string and wants to add a hydroxyl group. The input molecule is COc1ccccc1C=Cc1ccc2cccc(C(=O)[O-])c2n1, and the functional group to add is hydroxyl.
First, I need to parse the SMILES to understand the structure. The molecule starts with a methoxy... | {"molecule_analysis": "The input molecule contains a methoxy-substituted benzene ring (COc1ccccc1) connected via a C=C double bond to a fused bicyclic system (quinoline derivative with a carboxylate group). The functional groups include methoxy, alkene, aromatic rings, and a deprotonated carboxylic acid group.", "funct... | {"molecule": "COc1ccccc1C=Cc1ccc2cccc(C(=O)[O-])c2n1", "added_group": "hydroxyl.", "reference": "COc1ccc(O)cc1C=Cc1ccc2cccc(C(=O)[O-])c2n1"} | mol_edit/add.json | COc1ccccc1C=Cc1ccc2cccc(C(=O)[O-])c2n1 | COc1ccc(O)cc1C=Cc1ccc2cccc(C(=O)[O-])c2n1 | |
87184ada-2f20-4da0-bd42-aaf549a66a78 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "NC(=O)C(CSc1nnc(-c2ccc[nH]2)o1)c1ccccc1"} | {"source_smiles": "NC(=O)CCSc1nnc(-c2ccc[nH]2)o1", "reference": "NC(=O)C(CSc1nnc(-c2ccc[nH]2)o1)c1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The input molecule is NC(=O)CCSc1nnc(-c2ccc[nH]2)o1, and we need to add a benzene ring. First, I need to analyze the existing structure.
Starting with the SMILES: NC(=O)CCSc1nnc(-c2ccc[nH]2)o1. Breaking it down, the molecule has an amide group (NC=O) attached to a two-carbon chain (CC)... | {"molecule_analysis": "The input molecule (NC(=O)CCSc1nnc(-c2ccc[nH]2)o1) contains an amide group (NC=O), a thioether linkage (S-C), a substituted 1,2,3-triazole ring (Sc1nnc...o1), and a pyridine ring (-c2ccc[nH]2). The ethyl chain (CC) connects the amide and sulfur atoms.", "function_group_introduce_strategy": "A ben... | {"molecule": "NC(=O)CCSc1nnc(-c2ccc[nH]2)o1", "added_group": "benzene", "reference": "NC(=O)C(CSc1nnc(-c2ccc[nH]2)o1)c1ccccc1"} | mol_edit/add.json | NC(=O)CCSc1nnc(-c2ccc[nH]2)o1 | NC(=O)C(CSc1nnc(-c2ccc[nH]2)o1)c1ccccc1 | |
46a1f668-bdc2-49c7-aa85-a10fc7f92586 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCC[NH2+]C(C)c1csc(C(CC)(OCC)C(C)C(=O)O)n1"} | {"source_smiles": "CCC[NH2+]C(C)c1csc(C(CC)(CC)OCC)n1", "reference": "CCC[NH2+]C(C)c1csc(C(CC)(OCC)C(C)C(=O)O)n1", "added_group": "carboxyl"} | mol_edit | add | Okay, let's see. The user wants to add a carboxyl group to the given SMILES string. The input molecule is CCC[NH2+]C(C)c1csc(C(CC)(CC)OCC)n1. First, I need to analyze the existing functional groups here.
Looking at the SMILES, the main structure seems to be a thiazole ring (c1csc...n1). The substituents on the thiazol... | {"molecule_analysis": "The input molecule contains a thiazole ring (c1csc...n1) with substituents. Key functional groups include a protonated amine ([NH2+]), an ether (OCC), and alkyl chains. The substituent on the sulfur atom of the thiazole is a tertiary carbon bonded to two ethyl groups (CC), an ethoxy group (OCC), ... | {"molecule": "CCC[NH2+]C(C)c1csc(C(CC)(CC)OCC)n1.", "added_group": "carboxyl", "reference": "CCC[NH2+]C(C)c1csc(C(CC)(OCC)C(C)C(=O)O)n1"} | mol_edit/add.json | CCC[NH2+]C(C)c1csc(C(CC)(CC)OCC)n1 | CCC[NH2+]C(C)c1csc(C(CC)(OCC)C(C)C(=O)O)n1 | |
61718d89-863a-493a-a1ff-521a7ecc02b5 | You are a chemical assistent. Given the SMILES structural formula of a molecule, help me add a specified functional group and output the improved SMILES sequence of the molecule. Input: Molecule SMILES string, Functional Group Name. Output: Modified Molecule SMILES string.
Your response must be directly parsable JSON f... | {"output": "CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)Cc1ccccc1"} | {"source_smiles": "CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)C", "reference": "CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)Cc1ccccc1", "added_group": "benzene"} | mol_edit | add | Okay, let's tackle this problem. The user provided a SMILES string and wants to add a benzene ring. The correct answer is given, but I need to figure out the steps to get there.
First, I'll analyze the original molecule. The SMILES is CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)C. Let me parse this. Br... | {"molecule_analysis": "The input molecule contains an ethyl carbonate group (CCOC(=O)O-), a central aromatic ring substituted with an isopropyl group (C(C)C), a linked secondary aromatic ring with an isopropyl and a urethane-like chain (OCCNC(=O)Cc3ccccc3), and additional ether/ester linkages. The structure is highly b... | {"molecule": "CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)C", "added_group": "benzene", "reference": "CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)Cc1ccccc1"} | mol_edit/add.json | CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)C | CCOC(=O)COc1ccc(-c2ccc(OCCNC(=O)Cc3ccccc3)c(C(C)C)c2)cc1C(C)Cc1ccccc1 |
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