license stringclasses 1
value | responses_create_params dict | expected_answer float64 0 1.47k | property_type stringclasses 4
values | property stringclasses 123
values | chembl_id stringlengths 8 13 | smiles stringlengths 3 2.05k | method stringclasses 1
value | use_box_format bool 2
classes | messages listlengths 2 2 | metadata unknown | agent_ref dict | uuid stringlengths 32 32 | used_in listlengths 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of para-hydroxylation sites in the molecule below. Provide a whole number.\n\nO=C1CN2Cc3ccsc3N=C2N1\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 0 | fragment | fr_para_hydroxylation | CHEMBL1190662 | O=C1CN2Cc3ccsc3N=C2N1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5073b8c847075b768315c08c7c06f1f5 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of rotatable bonds (acyclic single bonds; excludes bonds to terminal CH₃, amide C(=O)–N, and sulfonamide S–N) in the following compound.\n\nCN(CCN(C)c1nc2ccccc2n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1\n\nProvide your reasoning for the answer and st... | 7 | count | NumRotatableBonds | CHEMBL1190932 | CN(CCN(C)c1nc2ccccc2n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | ab812a0e593ac7ce756f39881a7ce6c2 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of pyridine rings in this molecule? Give your answer as an integer.\n\nNC1CCN(c2cc(Cl)c3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be e... | 2 | fragment | fr_pyridine | CHEMBL1191526 | NC1CCN(c2cc(Cl)c3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d96a246fb82dd9190ae041e56ac6821f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of five-membered rings in this molecule.\n\nN=C(N)Nc1nc(C(=O)Nc2nc3ccc(Cl)cc3s2)cs1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses. The fi... | 2 | count | Num5MemberRings | CHEMBL1192147 | N=C(N)Nc1nc(C(=O)Nc2nc3ccc(Cl)cc3s2)cs1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8ea3d78550620bbcdc392b18d47be7e3 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many thiophene rings, including bicyclics in the following SMILES?\n\nCOCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1\n\nRespond with a single integer inside a box, like this: \\boxed{answer}, and nothing else."
}
]
} | 2 | fragment | fr_thiophene | CHEMBL1192338 | COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d8f5ce82a277501b9db1c65df3934484 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of piperdine rings in this molecule.\n\nO=C1c2cccc3c2[C@H](CCC3)CN1[C@H]1CN2CCC1CC2\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses. The f... | 3 | fragment | fr_piperdine | CHEMBL1194190 | O=C1c2cccc3c2[C@H](CCC3)CN1[C@H]1CN2CCC1CC2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 61c44306a3e8394a817910dbd38c2000 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of diazo groups (C=N2 or (C-)-N2) in this compound.\n\nO=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in d... | 0 | fragment | fr_diazo | CHEMBL1196954 | O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | bc6580a7d3af84e7750f9f5a3ef63631 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of rings in this molecule? Provide a whole number.\n\nCC(C)(C)OC(=O)N[C@@H](CCCN)CC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](... | 21 | count | RingCount | CHEMBL1197234 | CC(C)(C)OC(=O)N[C@@H](CCCN)CC(=O)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CNC(O)[C@H](CCCN)NC(=O)OC(C)(C)C)O[C@@H]7CNC(=O)[C@H](... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 21a72f23c63a9f1e882382ab59aca3e3 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many thiazole rings, including bicyclics in this molecule?\n\nCc1cn(C)/c(=N/C=c2\\s/c(=C\\c3sc4ccc(F)cc4[n+]3C)n(C)c2=O)s1\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 3 | fragment | fr_thiazole | CHEMBL1197343 | Cc1cn(C)/c(=N/C=c2\s/c(=C\c3sc4ccc(F)cc4[n+]3C)n(C)c2=O)s1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | df31cef792bd2843f0c49da9e8e952ce | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of N functional groups attached to aromatics in this compound?\n\nN=C(N)c1cccc(-n2cc(-c3cc(C(=N)N)ccc3O)nn2)c1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in ... | 2 | fragment | fr_ArN | CHEMBL1197403 | N=C(N)c1cccc(-n2cc(-c3cc(C(=N)N)ccc3O)nn2)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e67c5efac7ab0dd23092fbed83a95ac3 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of pyridine rings in this molecule.\n\nCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1\n\nProvide your reasoning... | 10 | fragment | fr_pyridine | CHEMBL1198928 | CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 7a547dd919a8a7f684016fa65a345a58 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of alkyl halides in the molecule below.\n\nFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double... | 18 | fragment | fr_alkyl_halide | CHEMBL1200866 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 73e6ae26a1228a1e9e0e3b15b93c943e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of oxime groups (C=N-OH) in the following SMILES.\n\nCC(C)(O/N=C(\\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O.CO/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)[C@@H]([C@@H](O)c3ccccc3)[C@H]2S1(=O)=O\n\nRespond with a single int... | 2 | fragment | fr_oxime | CHEMBL1204859 | CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O.CO/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)[C@@H]([C@@H](O)c3ccccc3)[C@H]2S1(=O)=O | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8721f5afd2ee55adc53cb60347fb1623 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of beta lactams in the following SMILES. Provide a whole number.\n\nCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12\n\nRespond with a single intege... | 2 | fragment | fr_lactam | CHEMBL1206640 | CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c2b3f3ab082f9ce7a63c1e2505faabd4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of phosphoric ester groups in this chemical structure.\n\nCCCCCCCCCCCCCC[C@]1(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1\n\nProvide your reasoning for the answer and s... | 3 | fragment | fr_phos_ester | CHEMBL12070 | CCCCCCCCCCCCCC[C@]1(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5306be8091ad5a667273686812d840a2 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aliphatic carboxylic acids or carboxylates in the following compound? Provide a whole number.\n\nO=C(O)CC(SCCCOCC1OC(OCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)C1COCC1OC(COCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)... | 16 | fragment | fr_Al_COO | CHEMBL1207271 | O=C(O)CC(SCCCOCC1OC(OCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)C1COCC1OC(COCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)C(OCCCSC(CC(=O)O)C(=O)O)C1OCCCSC(CC(=O)O)C(=O)O)C(=O)O | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 3d81ef6f21d5ed8e808494bbea075ac7 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of aliphatic hydroxyl groups excluding tert-OH in the molecule below.\n\nO=C(O)CCc1cccc(SCC2O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@@H]9C(CO)O[C@H](O[C@@H]%10C(CO)O[C@... | 23 | fragment | fr_Al_OH_noTert | CHEMBL1207539 | O=C(O)CCc1cccc(SCC2O[C@@H]3O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CO)O[C@H](O[C@@H]7C(CO)O[C@H](O[C@@H]8C(CO)O[C@H](O[C@@H]9C(CO)O[C@H](O[C@@H]%10C(CO)O[C@H](O[C@H]2C(O)C3O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0ca1b140b416e8858cd087e0e686138e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of ether oxygens (including phenoxy) (C-O-C) in this chemical structure?\n\nCCCCOC(=O)/C=C(\\COC(=O)CCC)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)OCCCC)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)OCCCC)C(OC5OC(COS(=O)(=O)O)C(O)C(OC(=O)CCC)C5NC(C)=O)C(OC(=O)CCC... | 19 | fragment | fr_ether | CHEMBL1207560 | CCCCOC(=O)/C=C(\COC(=O)CCC)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)OCCCC)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)OCCCC)C(OC5OC(COS(=O)(=O)O)C(O)C(OC(=O)CCC)C5NC(C)=O)C(OC(=O)CCC)C4OS(=O)(=O)O)C(OC(=O)CCC)C3NC(C)=O)C(OC(=O)CCC)C2OS(=O)(=O)O)C(OC(=O)CCC)C1NC(C)=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2b4165848d0cfc085cb53a953f938965 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the saturated heterocyclic rings in the molecule below. Give your answer as an integer.\n\nCCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2cc(C(=O)O)nn2)[C@H](C(=O)O)C2C(=O)CC2S1(=O)=O\n\nRespond with a sing... | 4 | count | NumSaturatedHeterocycles | CHEMBL1207704 | CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2cc(C(=O)O)nn2)[C@H](C(=O)O)C2C(=O)CC2S1(=O)=O | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b715a253fe9cb98fba8ff999146d55ca | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many sulfur atoms in this compound?\n\nO=S(=O)(O)OCC1O[C@H]2O[C@@H]3C(COS(=O)(=O)O)O[C@H](O[C@@H]4C(COS(=O)(=O)O)O[C@H](O[C@@H]5C(COS(=O)(=O)O)O[C@H](O[C@@H]6C(COS(=O)(=O)O)O[C@@H](O[C@@H]7C(COS(=O)(=O)O)O[C@H](O[C@@H]8C(COS(=O)(=O)O)O[C@H](O[C@H]1C(OS(=O... | 16 | count | NumS | CHEMBL1207792 | O=S(=O)(O)OCC1O[C@H]2O[C@@H]3C(COS(=O)(=O)O)O[C@H](O[C@@H]4C(COS(=O)(=O)O)O[C@H](O[C@@H]5C(COS(=O)(=O)O)O[C@H](O[C@@H]6C(COS(=O)(=O)O)O[C@@H](O[C@@H]7C(COS(=O)(=O)O)O[C@H](O[C@@H]8C(COS(=O)(=O)O)O[C@H](O[C@H]1C(OS(=O)(=O)O)C2O)C(OCc1ccccc1)C8OS(=O)(=O)O)C(O)C7OS(=O)(=O)O)C(OCc1ccccc1)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 7e28fe6a901b2e746826a42bf1aae41e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of carboxylic or carboxylate groups (COO-) in the molecule below.\n\nO=C(O)/C=C(\\COC(=O)CCC(=O)O)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(OC(=O)CCC(=O)O)C5NS(=O)(=O)O)C(OC(=O)CCC(=O... | 9 | fragment | fr_COO | CHEMBL1207811 | O=C(O)/C=C(\COC(=O)CCC(=O)O)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(OC(=O)CCC(=O)O)C5NS(=O)(=O)O)C(OC(=O)CCC(=O)O)C4OS(=O)(=O)O)C(OC(=O)CCC(=O)O)C3NS(=O)(=O)O)C(OC(=O)CCC(=O)O)C2OS(=O)(=O)O)C(OC(=O)CCC(=O)O)C1NS(=O)(=O)O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2ccb4193d7a0ec59a4e8b1a7ea604d73 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the saturated all-carbon rings in the following compound. Provide a whole number.\n\nCO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CC[C@]89C(=O)O[C@@](C)(/C=C/C=C(C)C)[C@H]8[C@@H](OC(C)... | 3 | count | NumSaturatedCarbocycles | CHEMBL1208220 | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CC[C@]89C(=O)O[C@@](C)(/C=C/C=C(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](COS(=O)(=O)O)[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | edf0b07604c445650aa8379a6bb10ea6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of benzene rings (c6h6) in this compound? Provide a whole number.\n\nCCCCN(CP(=O)(O)O)C(c1ccc(OP(=S)(Oc2ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc5)Oc5ccc(C(N(CCCC)C... | 18 | fragment | fr_benzene | CHEMBL1208327 | CCCCN(CP(=O)(O)O)C(c1ccc(OP(=S)(Oc2ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc5)Oc5ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc5)Oc5ccc(C(N(CCCC)CP(=O)(O)O)P(=O)(O)O)cc5)cc4)(Oc4ccc(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 85c5cca525d160293bc9840d1b2e4bf7 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of primary amines in the molecule below. Provide a whole number.\n\nCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCSC)C(=O)N[... | 7 | fragment | fr_NH2 | CHEMBL1213241 | CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e867ecfdb8477bcd592220975d8d320a | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of phenols in this molecule?\n\nOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)... | 19 | fragment | fr_phenol | CHEMBL1213879 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 80a9f90a3e4e493859ae3c81e1de3455 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of phenolic OH excluding ortho intramolecular Hbond substituents in this molecule.\n\nOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c... | 19 | fragment | fr_phenol_noOrthoHbond | CHEMBL1213879 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 11db1d686c761ef2cf1a5463f968236e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of phenols (Ar-OH) in this molecule? Give your answer as an integer.\n\nOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O... | 23 | fragment | fr_phenol | CHEMBL1213880 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2eb00d473ac1a169d0662a0db0d40912 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many amide groups matching the SMARTS pattern C(=O)N in this molecule?\n\nCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc... | 8 | count | NumAmideMatches | CHEMBL1214025 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f0b0206fb0ae2c0ab84862495300b71d | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total pyridine rings in the molecule below?\n\nNC(=O)c1ccnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c1C(F)(F)F\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parent... | 4 | fragment | fr_pyridine | CHEMBL1214339 | NC(=O)c1ccnc(-c2ccc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c1C(F)(F)F | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5e56929abd253d8c9e575cf0618f09e9 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total rotatable bonds (acyclic single bonds; excludes bonds to terminal CH₃, amide C(=O)–N, and sulfonamide S–N) in this chemical structure? Provide a whole number.\n\nCCC(C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H]... | 13 | count | NumRotatableBonds | CHEMBL1215013 | CCC(C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H](C(=O)[O-])C(C)CC)c4c3O)c(O)c12)C(=O)[O-].[Na+].[Na+] | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d2df0343a27f9f7363e8828821cc5c86 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of allylic oxidation sites, excluding positions adjacent to heteroatoms (N, O, S) and steroid dienone motifs in the following SMILES.\n\nC=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC(O)C(C)(C)O)(C(=O)C(C(=O)c3ccc(O)c(O)c3)... | 7 | fragment | fr_allylic_oxid | CHEMBL1215428 | C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC(O)C(C)(C)O)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | cc46d046daf43b8a327b4e4479211f15 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the aliphatic hydroxyl groups in this chemical structure. Provide a whole number.\n\nC=C(CCC(O)C1OC(CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)/C=C/CC(O)CO)C(O)C(O)C1O)C(O)C(O)C1CC(O)C(O)C(C(O)C(O)/C=C/CCCCCCCCCC/C=C/C=C/Cl)O1\n\nP... | 22 | fragment | fr_Al_OH | CHEMBL1215985 | C=C(CCC(O)C1OC(CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)/C=C/CC(O)CO)C(O)C(O)C1O)C(O)C(O)C1CC(O)C(O)C(C(O)C(O)/C=C/CCCCCCCCCC/C=C/C=C/Cl)O1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0d9582e5dc95314429c98c15e3b5339f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total atoms in the largest ring in this molecule?\n\nCOc1ccc([C@H]2CC(=O)O[C@@H](C)C[C@@H](C)/C=C(\\C)CCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc3c(Br)[nH]c4ccccc34)C(=O)N2)cc1\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 19 | count | MaxRingSize | CHEMBL1222577 | COc1ccc([C@H]2CC(=O)O[C@@H](C)C[C@@H](C)/C=C(\C)CCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc3c(Br)[nH]c4ccccc34)C(=O)N2)cc1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5be6e3a58120ae562587d4e9df119157 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the carboxylic, formic, (thio)carbonic, and carbamic acids or salts in the following compound.\n\nCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)... | 9 | fragment | fr_COO2 | CHEMBL1229206 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)O)[C@@H](CS(=O)(=O)O)[C@@H](O[C@H]5[C@H](OC)... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 3932346063e2d1fdf793cba19725f45f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of primary amides in the following SMILES?\n\nCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCC... | 8 | fragment | fr_priamide | CHEMBL1229207 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)O)[C@@H](CS(=O)(=O)O... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | db2257c34ecd7e8f1cb78922a9c478af | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the N atoms with an N-methyl or N-ethyl group adjacent to an activating group (carbonyl, aromatic, amine, or alkene) in this chemical structure.\n\nCN1C(=O)C2NC(SSC3=NC4C(N3)C(=O)N(C)C(=O)N4C)=NC2N(C)C1=O\n\nProvide your reasoning for the answer and sta... | 4 | fragment | fr_Ndealkylation1 | CHEMBL123250 | CN1C(=O)C2NC(SSC3=NC4C(N3)C(=O)N(C)C(=O)N4C)=NC2N(C)C1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f0f3b5471979a3b04b11be1d1a14d28c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of aromatic nitrogens in this compound. Provide a whole number.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN... | 52 | fragment | fr_Ar_N | CHEMBL1241079 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 83cee47423c3ddacebefec5d8d2e6cd1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the imidazole rings in the following SMILES. Provide a whole number.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(... | 14 | fragment | fr_imidazole | CHEMBL1241081 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f2120e8fd033807556b1171baa14c501 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the aromatic nitrogens (Ar-NH2) in this chemical structure. Give your answer as an integer.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNCC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(C... | 54 | fragment | fr_Ar_N | CHEMBL1241086 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNCC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)Cn2c(N)ccnc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3nc(N)[nH]c(=O)c32)C(=O)Cn2cnc3c(N)ncnc32... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f721a74fd8c190e801dea3b60ce2182c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of stereocenters (specified and unspecified) in this molecule.\n\nCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)[C@H](CS)NC(=O)[C@H](CCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c... | 41 | count | NumAtomStereoCenters | CHEMBL1241321 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)[C@H](CS)NC(=O)[C@H](CCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 98e06e87c4ec831d48305f119b87445a | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aliphatic hydroxyl groups excluding tert-OH (Al-OH) in this molecule? Provide a whole number.\n\nCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CNC(=... | 17 | fragment | fr_Al_OH_noTert | CHEMBL1241323 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 00be0ef6a459944dd940ff7658452e34 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of aliphatic rings in this compound. Give your answer as an integer.\n\nCOc1ccc(CCN(Cc2ccccc2)Cc2c(O)ccc3c(=O)cc(C)oc23)cc1OC\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must... | 0 | count | NumAliphaticRings | CHEMBL1241931 | COc1ccc(CCN(Cc2ccccc2)Cc2c(O)ccc3c(=O)cc(C)oc23)cc1OC | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f7e7620f80ef50b8a9571f413e570516 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the aromatic all-carbon rings in the molecule below.\n\nO=C(Nc1ccc2c[nH]nc2c1)Nc1cc2c(cc1CN1CCC(Cc3ccccc3)CC1)OCO2\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double pa... | 3 | count | NumAromaticCarbocycles | CHEMBL124966 | O=C(Nc1ccc2c[nH]nc2c1)Nc1cc2c(cc1CN1CCC(Cc3ccccc3)CC1)OCO2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 56824736b8100185136dae47e48eb1a4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of phosphoric ester groups in the following SMILES?\n\nCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(... | 19 | fragment | fr_phos_ester | CHEMBL1253222 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 860670cb3178b0a892b724e053641007 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of aromatic NH groups in this molecule. Give your answer as an integer.\n\nCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C... | 8 | fragment | fr_Ar_NH | CHEMBL1253224 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2307d4d640599fafce6c09f05b0b5e33 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of anilines (Ar-NH2) in the following compound.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)C... | 15 | fragment | fr_aniline | CHEMBL1253226 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a6265dcdec1f647188df0f9c8ed988e7 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of aromatic heterocyclic rings in the molecule below. Give your answer as an integer.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN... | 29 | count | NumAromaticHeterocycles | CHEMBL1253229 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | eb20bd3dcc9313c59192e5d25762dbe9 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of anilines (Ar-NH2) in this molecule.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O... | 15 | fragment | fr_aniline | CHEMBL1253232 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(=... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | cc3826760f165b5b22d6d8791820e01c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of N functional groups attached to aromatics (ArN) in this compound.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)C... | 14 | fragment | fr_ArN | CHEMBL1253235 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 902454820b67cee92e82fb9921ea6981 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of N functional groups attached to aromatics (ArN) in this compound? Give your answer as an integer.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CC... | 12 | fragment | fr_ArN | CHEMBL1253236 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | da9c7183b0ff2235963066a3286a026f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of N functional groups attached to aromatics in this compound? Give your answer as an integer.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)... | 16 | fragment | fr_ArN | CHEMBL1253243 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 03e2c96df8c000a05e84c7ac4aaf0c6d | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aromatic heterocyclic rings in this chemical structure? Provide a whole number.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC... | 33 | count | NumAromaticHeterocycles | CHEMBL1253244 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)n... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 01cd388c528b5395d6195c792c7f66ab | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of imidazole rings in this chemical structure?\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(C... | 12 | fragment | fr_imidazole | CHEMBL1253244 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)n... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e92ed30f984555578b6ea5aa73d11beb | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total phosphoric acid groups in the following compound?\n\nCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@... | 20 | fragment | fr_phos_acid | CHEMBL1253246 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d94e396ff8377fe7c02ed54a6c8426b1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the aliphatic (non-aromatic) rings in this chemical structure. Provide a whole number.\n\nCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)... | 19 | count | NumAliphaticRings | CHEMBL1253247 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | bf0a9ffae84f8c79ed9d40ab444d99e6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of aromatic heterocyclic rings in the following compound?\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(... | 25 | count | NumAromaticHeterocycles | CHEMBL1253251 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d04dc1967a53ed41a7bd5ff5927de6ff | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aromatic nitrogens (Ar-NH2) in the molecule below?\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(... | 72 | fragment | fr_Ar_N | CHEMBL1253252 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)n... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0f6f832d3c17e2b8a8bb980b381c7e6d | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of H-pyrrole nitrogens (Ar-NH) in this molecule?\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN... | 17 | fragment | fr_Nhpyrrole | CHEMBL1253252 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)n... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | beb018b64f6992f87e01c7214437d755 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many aromatic rings in this compound?\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CC... | 25 | count | NumAromaticRings | CHEMBL1253253 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 280ba498fa3e3405a708f355d2e873b7 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total heterocyclic rings (containing at least one heteroatom) in the molecule below?\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(... | 25 | count | NumHeterocycles | CHEMBL1253253 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 9e9985adca87a00e77bc2e55f8d5a0e1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total N functional groups attached to aromatics in the molecule below? Give your answer as an integer.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)C... | 16 | fragment | fr_ArN | CHEMBL1253253 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8a620a3397f4934d6b4b8942c6f67a5f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aromatic NH groups (Ar-NH) in the molecule below? Provide a whole number.\n\nCc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN... | 12 | fragment | fr_Ar_NH | CHEMBL1253257 | Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN)C(=O)Cn2ccc(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 6a1a2a8a8ba653f7f6c114512c24ba41 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total nitrogen atoms with exactly one hydrogen (NH), includes amide NH, sulfonamide NH, aromatic NH (pyrrole, indole), and secondary aliphatic amines in this chemical structure? Provide a whole number.\n\nCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O... | 20 | fragment | fr_NH1 | CHEMBL1253461 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a7bd733dd861f6d75a4002f8673dd9fc | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of aromatic heterocyclic rings in this chemical structure?\n\nCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3CCOCCOCCn3cc(NC=O)cc3C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n3)cn2C)cn1C\n\nProvide your reasoning for the answer and sta... | 6 | count | NumAromaticHeterocycles | CHEMBL1253597 | CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3CCOCCOCCn3cc(NC=O)cc3C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n3)cn2C)cn1C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 52b4490058d269092e79f6acac617961 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the saturated all-carbon rings in the following SMILES.\n\nCC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@]4(CC[C@@]32C)OO[C@]2(CC[C@@]3(C)[C@H](CC[C@@H]5[C@@H]3C[C@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)N6CCCCC6)CC[C@@H]53)C2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(... | 8 | count | NumSaturatedCarbocycles | CHEMBL1253647 | CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@]4(CC[C@@]32C)OO[C@]2(CC[C@@]3(C)[C@H](CC[C@@H]5[C@@H]3C[C@H](OC(C)=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)N6CCCCC6)CC[C@@H]53)C2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N3CCCCC3)[C@@]12C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 00e5be4800bb2eb6e2d256638e382ed5 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many unbranched alkanes of at least 4 members (excluding halogenated alkanes) in this chemical structure? Provide a whole number.\n\nCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1\n\nProvide your reasoning for the answer and state the final result. Your f... | 1 | fragment | fr_unbrch_alkane | CHEMBL1254100 | COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | df98ead4e25ae7c8f5a69ce44684c868 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Would this compound pass quantitative estimate of drug-likeness (QED) score > 0.6?\n\nCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3cnc4c(=S)nc[nH]c43)CCC12\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) m... | 1 | bool | PassesQED | CHEMBL1254103 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3cnc4c(=S)nc[nH]c43)CCC12 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b412a1add1fd81e189c7f46e25c14749 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many spiro atoms (shared between two rings at a single point) in this chemical structure?\n\nCl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4\n\nProvide your reasoning for the ... | 2 | count | NumSpiroAtoms | CHEMBL1255661 | Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a6cafb12e5075ea63720b6887bbbf2fc | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of saturated heterocyclic rings in this molecule?\n\nCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@... | 20 | count | NumSaturatedHeterocycles | CHEMBL1255951 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | dcd5f40d3d89206d3443fb8e9ac47923 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many imidazole rings in the following compound?\n\nCc1cn([C@H]2C[C@H](OP(O)(O)=S)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@... | 7 | fragment | fr_imidazole | CHEMBL1255952 | Cc1cn([C@H]2C[C@H](OP(O)(O)=S)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 24084d907dfd44b7f76fb068cd0e2806 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of N functional groups attached to aromatics (ArN) in this chemical structure.\n\nCc1cn([C@H]2C[C@H](OP(O)(O)=S)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO... | 10 | fragment | fr_ArN | CHEMBL1255957 | Cc1cn([C@H]2C[C@H](OP(O)(O)=S)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c6f9b09a631d6449d4687a8796d01e7f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of saturated all-carbon rings in the molecule below.\n\nc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)cc1\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 5 | count | NumSaturatedCarbocycles | CHEMBL1256980 | c1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)cc1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c8f0095ccd23a48f869846eb468bd3b1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the alkyl halides in this chemical structure.\n\nO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be... | 9 | fragment | fr_alkyl_halide | CHEMBL1258399 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a0be8a17b28f64f10248b95757168f02 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of amidine groups, excludes guanidine (C(=NH)NH2) in this chemical structure. Provide a whole number.\n\nCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21\n\nProvide your reasoning for the answer and state the f... | 0 | fragment | fr_amidine | CHEMBL1269263 | CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f5be41000ea72600b8b4ad8e43127d8c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic groups in this chemical structure? Give your answer as an integer.\n\nCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(Cc4ccccc4)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(Cc2ccccc2)CC1\n\nProvide your reasoning for the answer and ... | 2 | fragment | fr_HOCCN | CHEMBL1269375 | Cc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CCN(Cc4ccccc4)CC3)c(C)c2)cc(C)c1OCC(O)CN1CCN(Cc2ccccc2)CC1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 1eb6fb3b22475cdfb2702a00aa023bc6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of aliphatic hydroxyl groups in this chemical structure. Give your answer as an integer.\n\nCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[... | 5 | fragment | fr_Al_OH | CHEMBL1269445 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e247f29193e81ca8b119b7b27d9350a8 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of primary amides (CONH2) in the molecule below.\n\nN#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(N)=O\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed i... | 1 | fragment | fr_priamide | CHEMBL1271087 | N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(N)=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 7bd137ea545f85cb5e93662690a5b078 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of oxime groups (C=N-OH) in the molecule below?\n\nCCO/N=C1\\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1/C(N)=N\\O\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in... | 2 | fragment | fr_oxime | CHEMBL1290236 | CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1/C(N)=N\O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0602cf7faa2a45e8b1916689e9507e1e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of aromatic heterocyclic rings in the following compound.\n\nO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be... | 2 | count | NumAromaticHeterocycles | CHEMBL1290440 | O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8de34cae39e676aeef09bf99456b4a3b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the piperdine rings in this molecule.\n\nO=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccccc1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses. The final result shoul... | 0 | fragment | fr_piperdine | CHEMBL129163 | O=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccccc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 82151e2ab45f6398f0d8fba030f35217 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total hydroxylamine groups (N+–O−) in the following SMILES?\n\nCc1ccc(OCCCON/C(N)=N/C(N)=N/C(C)C)cc1C\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses.... | 1 | fragment | fr_N_O | CHEMBL129714 | Cc1ccc(OCCCON/C(N)=N/C(N)=N/C(C)C)cc1C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 247bb1789ab133fac1d937b8fa39f37b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of N functional groups attached to aromatics in the following SMILES.\n\nNc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in ... | 2 | fragment | fr_ArN | CHEMBL1301573 | Nc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 6e101058a5eea99d47c123caf76d726b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many non-aromatic rings in the following compound?\n\nCCC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses. The final result s... | 0 | count | NumAliphaticRings | CHEMBL1303736 | CCC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 12525c6265601fa9fa2449c6e16cd8ad | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many N functional groups attached to aromatics in this chemical structure?\n\nO=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2ccccc2s1\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 0 | fragment | fr_ArN | CHEMBL1305584 | O=S(=O)(c1ccc(Cl)cc1)N1CCCC1c1nc2ccccc2s1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a680422c0b93e86c3b35c8f1bdcabf6f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Would this compound pass quantitative estimate of drug-likeness (QED) score > 0.6?\n\nCCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1\n\nRespond with 0 or 1, and put the answer in \\boxed{...}. (1 = yes/passes, 0 = no/fails)"
}
]
} | 1 | bool | PassesQED | CHEMBL1310649 | CCOC(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f6e43c12c98461560a806f3f8362482f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of diazo groups (C=N2 or (C-)-N2) in the following compound.\n\nCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)nc1C\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in doub... | 0 | fragment | fr_diazo | CHEMBL1312505 | CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)nc1C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8b69bbf60c6ad1bbef0f234fe6097b79 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of saturated heterocyclic rings in the following compound?\n\nCCC(=O)c1ccc(OCC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed ... | 0 | count | NumSaturatedHeterocycles | CHEMBL1314559 | CCC(=O)c1ccc(OCC(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | ebf40d645e760b582ddd55cb52127db6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total alkyl halides (C-X) in the following SMILES?\n\nCOc1cc(NCCCC(C)=O)c2nccc(Cl)c2c1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses. The final resu... | 0 | fragment | fr_alkyl_halide | CHEMBL1317471 | COc1cc(NCCCC(C)=O)c2nccc(Cl)c2c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 63e5dfc13482f02e1c52d0fb409872aa | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of unbranched alkanes of at least 4 members (excluding halogenated alkanes) in the following compound.\n\nCc1cc(C)n(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1\n\nProvide your reasoning for the answer and state the final result. Your final answ... | 0 | fragment | fr_unbrch_alkane | CHEMBL1321281 | Cc1cc(C)n(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a922fa18b8042a6bb30641522db9bb47 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many phenols in the following compound?\n\nO=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) mus... | 13 | fragment | fr_phenol | CHEMBL1325390 | O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8b7e8aa5a76d365b464a6b753fcf746c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total thiol groups (SH) in this chemical structure?\n\nCN1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double p... | 0 | fragment | fr_SH | CHEMBL1326130 | CN1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 216cc0f135c0c827047bc77e21c9f7c8 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of N functional groups attached to aromatics in this chemical structure.\n\nCCOC(=O)CN1C(=O)C2Cc3ccccc3CN2C1=S\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed i... | 0 | fragment | fr_ArN | CHEMBL1331158 | CCOC(=O)CN1C(=O)C2Cc3ccccc3CN2C1=S | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b8bcadb3bec7cfdc0dc4e59af28023b3 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Does this compound have an amide group (C(=O)N)?\n\nCC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parentheses. The... | 0 | presence | HasAmide | CHEMBL1333508 | CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | ede66596a941d1a57ac4b286eb42e28b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of atoms in total (including implicit hydrogens) in this molecule.\n\nCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)c1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be... | 57 | count | NumAtoms | CHEMBL1339354 | COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCOCC3)c(C)o2)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8f34485b57f2d0901fd5e6377bd138ce | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of hydrogen bond acceptors in the molecule below? Provide a whole number.\n\nCc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed i... | 2 | count | NumHAcceptors | CHEMBL1345197 | Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc[nH]1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 18d4473da75c12e5e745464bb3f06a06 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the para-hydroxylation sites in the following compound. Give your answer as an integer.\n\nCOc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enc... | 4 | fragment | fr_para_hydroxylation | CHEMBL1345424 | COc1ccccc1NC(=O)CSc1nnc(Cn2cnc3ccccc32)o1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e256787963c65338c9756718a99adca1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of amides in the molecule below.\n\nCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(N)=O\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the ans... | 7 | fragment | fr_amide | CHEMBL134673 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(N)=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 89495a0e81bc34bf9e565281c425ac60 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the oxazole rings, includes bicyclics in the following SMILES. Give your answer as an integer.\n\nO=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 1 | fragment | fr_oxazole | CHEMBL1347482 | O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 65b26b7015497b8947e62d557a81bf63 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Does this molecule pass Lipinski's Rule of Five (MW ≤ 500, HBD ≤ 5, HBA ≤ 10, logP ≤ 5)?\n\nCCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the an... | 1 | bool | PassesRo5 | CHEMBL1348556 | CCOC(=O)C1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b51416099201c5f26c359169f0c37035 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the benzodiazepines with no additional fused rings in this chemical structure. Give your answer as an integer.\n\nCCOc1ccc(CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1\n\nProvide your reasoning for the answer and state the final result. Your final... | 0 | fragment | fr_benzodiazepine | CHEMBL1355692 | CCOc1ccc(CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)cc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 95f8ca9449cf8714406f5a5647a0a8b8 | [
"ultra_v3"
] |
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