NeMo Gym
Collection
Collection of RL verifiable data for NeMo Gym • 32 items • Updated • 61
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 five-membered rings in this molecule.\n\nCC(=O)Nc1ccc2[nH]cc(C3=CCCN(C)C3)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 fina... | 1 | count | Num5MemberRings | CHEMBL100814 | CC(=O)Nc1ccc2[nH]cc(C3=CCCN(C)C3)c2c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 77e150d4c2d46d579d46b36b5d44def4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of NH and OH groups in the following compound? Provide a whole number.\n\nCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC/N=C(/N)NC#N)C(C)C\n\nProvide your reasoning for the answer and state t... | 6 | count | NHOHCount | CHEMBL101873 | CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC/N=C(/N)NC#N)C(C)C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5ac3ba59c465e6620901fbfd4e58e921 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total allylic oxidation sites, excluding positions adjacent to heteroatoms (N, O, S) and steroid dienone motifs in the following compound?\n\nCC1(C)C=C(C(=O)O)C(=O)c2ccc3c(c21)OCC3\n\nProvide your reasoning for the answer and state the final result. ... | 1 | fragment | fr_allylic_oxid | CHEMBL105754 | CC1(C)C=C(C(=O)O)C(=O)c2ccc3c(c21)OCC3 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 4b9fb4d80726cc86523f54544c2674f0 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of saturated heterocyclic rings in the molecule below? Give your answer as an integer.\n\nO=c1c2ccccc2ncn1CC1(O)C[C@@H]2NCCC[C@@H]2O1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answe... | 2 | count | NumSaturatedHeterocycles | CHEMBL105789 | O=c1c2ccccc2ncn1CC1(O)C[C@@H]2NCCC[C@@H]2O1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f939f432f87f3f98770818e6d71585ca | [
"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 the molecule below?\n\nO=C(CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(F)cc1F\n\nRespond with a single ... | 10 | count | NumRotatableBonds | CHEMBL1075679 | O=C(CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(F)cc1F | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 997bd732d30bc82938984a346e3536ba | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of five-membered rings in this chemical structure?\n\nNc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(... | 32 | count | Num5MemberRings | CHEMBL1076507 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a30509027a106d8f008cdd3880728ea6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of aromatic heterocyclic rings in this chemical structure. Provide a whole number.\n\nNc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3... | 32 | count | NumAromaticHeterocycles | CHEMBL1076507 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 12e62374d0a1bffb03ae065df020571a | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many H-pyrrole nitrogens in this chemical structure? Give your answer as an integer.\n\nNc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@... | 12 | fragment | fr_Nhpyrrole | CHEMBL1076508 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 16fe3f3eef431e702a50c77f1aae6229 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of anilines (Ar-NH2) in this compound. Give your answer as an integer.\n\nNc1ccn([C@@H]2O[C@H](COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[... | 19 | fragment | fr_aniline | CHEMBL1076516 | Nc1ccn([C@@H]2O[C@H](COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4ccc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)nc(N)nc54)[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 96a5b35297df964cd7e7569430869bc4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of anilines in the following SMILES.\n\nNc1ccn([C@@H]2O[C@H](COP(=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](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]... | 16 | fragment | fr_aniline | CHEMBL1076524 | Nc1ccn([C@@H]2O[C@H](COP(=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](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 694b3902039100a40b906e82ed678a56 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of five-membered rings in this molecule?\n\nCc1cn([C@@H]2O[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(=O)[nH]c(N)nc54)O[... | 24 | count | Num5MemberRings | CHEMBL1076540 | Cc1cn([C@@H]2O[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(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 78da9cc1ae88edd52d1d01fe65feb33f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of phosphoric acid groups (P(=O)(OH)2) in this molecule?\n\nCc1cn([C@@H]2O[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(=O... | 15 | fragment | fr_phos_acid | CHEMBL1076540 | Cc1cn([C@@H]2O[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(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 1d5a708ca07dc952326e97cf25ea8780 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of non-hydrogen atoms in the following SMILES.\n\nCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1... | 100 | count | HeavyAtomCount | CHEMBL1076726 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 3004bf751a53a15933b0a8b723d382fd | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the fully saturated rings in the following SMILES.\n\nC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6[C@@H](O)[C@H](OC[C@H]7O[C@@H](O[C@@H]8[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10CO... | 14 | count | NumSaturatedRings | CHEMBL1076826 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6[C@@H](O)[C@H](OC[C@H]7O[C@@H](O[C@@H]8[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10CO)[C@@H]9O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)O[C@H](CO)[C@H]8O)[C@H](O)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@@H](CO)[C@... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a7b1bb57c13f14500de56da236eadd65 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of barbiturate groups in this compound.\n\nCN1C(=O)C(=C(/C=C/c2ccccc2)NCCNC(/C=C/c2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)N(C)C1=O\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer)... | 2 | fragment | fr_barbitur | CHEMBL1076923 | CN1C(=O)C(=C(/C=C/c2ccccc2)NCCNC(/C=C/c2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)N(C)C1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0bca3d4685064a884687c699871c8dd3 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aromatic all-carbon rings in this compound?\n\nO=C1/C(=C/c2ccc(OCc3cc(OCc4cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)cc(OCc4cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)c3)cc2)CCC/C1... | 32 | count | NumAromaticCarbocycles | CHEMBL1077008 | O=C1/C(=C/c2ccc(OCc3cc(OCc4cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)cc(OCc4cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(OCc5ccc(-n6c7ccccc7c7ccccc76)cc5)c4)c3)cc2)CCC/C1=C\c1ccc(OCc2cc(OCc3cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(OCc4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)cc(OCc3cc(OCc4ccc(-n5c6ccccc... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 926ed09cbb68dcf5b1d650ab19c6b1fa | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of aromatic NH groups in this compound? Give your answer as an integer.\n\nC=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C... | 21 | fragment | fr_Ar_NH | CHEMBL1077162 | C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 6745b260ba5977006a0aa41dcf20465a | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total H-pyrrole nitrogens (Ar-NH) in this compound?\n\nC=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H... | 21 | fragment | fr_Nhpyrrole | CHEMBL1077163 | C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23COCO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 4c1352fb9e252521f829defe3efb5322 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of imidazole rings in this compound.\n\nC=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O... | 18 | fragment | fr_imidazole | CHEMBL1077163 | C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23COCO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 4d2d26c55d6464c969a0c8d15f90dd7f | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of H-pyrrole nitrogens in the following compound? Give your answer as an integer.\n\nC=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=... | 21 | fragment | fr_Nhpyrrole | CHEMBL1077164 | C=C1NC(=O)C(C)=CN1[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 99bc86828109b4a47b233560df597c7e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many spiro atoms (shared between two rings at a single point) in this molecule?\n\nCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23\n\nRespond with a single integ... | 5 | count | NumSpiroAtoms | CHEMBL1079129 | COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 436ea48f7e0168ddedce4e27192bb89e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total guanidine groups (C(=NH)NH2) in the following SMILES? Provide a whole number.\n\nCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C... | 10 | fragment | fr_guanido | CHEMBL1082257 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | ef77b674a2eebe5d633987cbc4e11638 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aromatic NH groups (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)[C@H](CCCCN)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](... | 7 | fragment | fr_Ar_NH | CHEMBL1085695 | 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)[C@H](CCCCN)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)Cn2cnc3c(N)ncnc32)C(... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 00ebe68a4b8d7f6958040b670bd8f586 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of non-aromatic rings in the molecule below.\n\nCOc1nc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(OC)n1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in double parenthes... | 1 | count | NumAliphaticRings | CHEMBL1086374 | COc1nc(C)c(Nc2nc(C)nn(C(C)C3CC3)c2=O)c(OC)n1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 3323791b04b70c04d1c33bf415ce3398 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of phosphoric acid groups (P(=O)(OH)2) in this compound? Give your answer as an integer.\n\nN.O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1\n\nRespond with a single integer, and put the answer in \\boxed{...}."... | 2 | fragment | fr_phos_acid | CHEMBL1086489 | N.O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | a12ae1c78c534420a1c6f3709b8a4d15 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of oxazole rings, includes bicyclics in this compound?\n\nO=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2csc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) m... | 3 | fragment | fr_oxazole | CHEMBL1088721 | O=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2csc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c1d15b6de75723ceb7aaf2066da2b9b5 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of hydrogen bond donors in this molecule. Provide a whole number.\n\nC[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C... | 26 | count | NumHDonors | CHEMBL1089628 | C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 27271e35b08c05c0400492105f1fc554 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of amide groups matching the SMARTS pattern C(=O)N in the following SMILES.\n\nCN1C(=O)C(=C(NNC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)c2ccccc2)C(=O)N(C)C1=O\n\nProvide your reasoning for the answer and state the final result. Your final answ... | 8 | count | NumAmideMatches | CHEMBL1089719 | CN1C(=O)C(=C(NNC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)c2ccccc2)C(=O)N(C)C1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 9c30b6cf1845f77d3a03dccadfb1817e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the barbiturate groups in the following SMILES.\n\nCN1C(=O)C(=C(NNC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)c2ccccc2)C(=O)N(C)C1=O\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed i... | 2 | fragment | fr_barbitur | CHEMBL1089719 | CN1C(=O)C(=C(NNC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)c2ccccc2)C(=O)N(C)C1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 791424b854134d54bb45679a5fd428b7 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many carboxylic or carboxylate groups (COO-) in this compound?\n\nCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC... | 6 | fragment | fr_COO | CHEMBL1092706 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 383cd3c7e0fa97fd19725da7ecf9cfe4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many carboxylic, formic, (thio)carbonic, and carbamic acids or salts in the following SMILES?\n\nCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@... | 6 | fragment | fr_COO2 | CHEMBL1092707 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e4ed62adc25dd3085bafe5a1d07ffe7e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many five-membered rings in this molecule? Give your answer as an integer.\n\nCc1cn([C@@H]2O[C@]3(CO)CNO[C@@H]2[C@@H]3OP(O)(=S)OC[C@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[... | 19 | count | Num5MemberRings | CHEMBL1093002 | Cc1cn([C@@H]2O[C@]3(CO)CNO[C@@H]2[C@@H]3OP(O)(=S)OC[C@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d3ff5b1fbe3e7ecb3a427e4acb956c28 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of aromatic nitrogens (Ar-NH2) in this chemical structure? Provide a whole number.\n\nCc1cn([C@@H]2O[C@]3(CO)CNO[C@@H]2[C@@H]3OP(O)(=S)OC[C@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@... | 38 | fragment | fr_Ar_N | CHEMBL1093002 | Cc1cn([C@@H]2O[C@]3(CO)CNO[C@@H]2[C@@H]3OP(O)(=S)OC[C@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 31b67719ab0d50bd559fb7b9a8386205 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total oxazole rings, includes bicyclics in this molecule? Give your answer as an integer.\n\nO=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cc(OCCCN3C(=O)c4ccccc4C3=O)cc(n2)-c2nc(co2)-c2nc1co2\n\nRespond with a single integer inside a box, like this: \... | 4 | fragment | fr_oxazole | CHEMBL1094063 | O=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cc(OCCCN3C(=O)c4ccccc4C3=O)cc(n2)-c2nc(co2)-c2nc1co2 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d5501c4fb363bda85fb09505bc0a34b3 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of oxazole rings, includes bicyclics in the following SMILES? Provide a whole number.\n\nO=C1NCc2cc(Br)cc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cc(OCCCN3C(=O)c4ccccc4C3=O)cc(n2)-c2nc(co2)-c2nc1co2\n\nProvide your reasoning for the answer and stat... | 4 | fragment | fr_oxazole | CHEMBL1094064 | O=C1NCc2cc(Br)cc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cc(OCCCN3C(=O)c4ccccc4C3=O)cc(n2)-c2nc(co2)-c2nc1co2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | cb7079b81dbc55beb33c8f60a0968b63 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of phosphoric ester groups (P(=O)(OR)2) in this chemical structure? 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]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC... | 21 | fragment | fr_phos_ester | CHEMBL1094257 | 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]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[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[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@... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e82ccd7236b3005514b837b43eab9003 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many phosphoric acid groups (P(=O)(OH)2) in the molecule below? Give your answer as an integer.\n\nCSCCc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[... | 21 | fragment | fr_phos_acid | CHEMBL1094258 | CSCCc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | bab6f71f46eb5d4102c1e26c5a9e56e1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many five-membered rings in the molecule below? Provide a whole number.\n\nCSCCc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH... | 31 | count | Num5MemberRings | CHEMBL1094572 | CSCCc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f33f6f8960f003c66e4c0072fd0b1b0b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of stereocenters with unspecified configuration in the following SMILES. Provide a whole number.\n\nCC1CCC(C(C)C)C(OC(=O)C#CC(O/C=C/C(=O)OC2CC(C)CCC2C(C)C)C(C)C)C1\n\nProvide your reasoning for the answer and state the final result. Your f... | 7 | count | NumUnspecifiedAtomStereoCenters | CHEMBL1095067 | CC1CCC(C(C)C)C(OC(=O)C#CC(O/C=C/C(=O)OC2CC(C)CCC2C(C)C)C(C)C)C1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 99ca63adbe21580a9d09f293c34830c6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of aromatic hydroxyl groups in this molecule? Provide a whole number.\n\nO=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4... | 30 | fragment | fr_Ar_OH | CHEMBL1096302 | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2546efd30e4f282382885be8711e39a9 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many cyclic esters (lactones) in the following SMILES? Provide a whole number.\n\nO=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)... | 2 | fragment | fr_lactone | CHEMBL1096302 | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)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"
} | 0396e05580322046f2f6067a971f41f9 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of phenolic OH excluding ortho intramolecular Hbond substituents in the following SMILES.\n\nO=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O[... | 30 | fragment | fr_phenol_noOrthoHbond | CHEMBL1096302 | O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b3b8457a0c9712986e37386cc8b8ae07 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total H-pyrrole nitrogens (Ar-NH) in the molecule below? Provide a whole number.\n\nCc1cn([C@H]2C[C@H](OCCn3c(=O)n(CCO)c(=O)n(CCOP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]... | 16 | fragment | fr_Nhpyrrole | CHEMBL1096680 | Cc1cn([C@H]2C[C@H](OCCn3c(=O)n(CCO)c(=O)n(CCOP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5ccc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b80a69a26db775adb6c61d3c9c759c4e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total sulfur atoms in the following SMILES?\n\nCc1cn([C@H]2C[C@H](OCCOCCOCCOCCOP(=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](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... | 21 | count | NumS | CHEMBL1096993 | Cc1cn([C@H]2C[C@H](OCCOCCOCCOCCOP(=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](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]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3[C@@... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b6b288b1868f147abab88a98135c600e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of aromatic heterocyclic rings 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(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)... | 18 | count | NumAromaticHeterocycles | CHEMBL1097887 | 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(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8910f08d41baa93848a985f042246e05 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total H-pyrrole nitrogens 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(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc3cc(-c4c(OCCN)cccc4... | 13 | fragment | fr_Nhpyrrole | CHEMBL1097892 | 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(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc3cc(-c4c(OCCN)cccc4OCCN)[nH]c3nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc3cc(-c4c(OCCN)cccc4OCCN)[nH]c3nc2=O)C(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 3b110bad55b0cbe662e42537ff453e5c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many nitrogen and oxygen atoms combined in the molecule below?\n\nCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC... | 74 | count | NOCount | CHEMBL1097977 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | b6c6cb53caae737e7d95bbeb5d7a2fc5 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of aliphatic all-carbon rings in this molecule?\n\nCCCCCCCC/C=C/CCCCCCCC(=O)Oc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) mus... | 2 | count | NumAliphaticCarbocycles | CHEMBL1098261 | CCCCCCCC/C=C/CCCCCCCC(=O)Oc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 9c165976ed34f28e49059221aae39a21 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the aliphatic carboxylic acids or carboxylates in the following SMILES.\n\nCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](... | 7 | fragment | fr_Al_COO | CHEMBL1098961 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 6f422ce8c9199f983e8f2866c7b7bead | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of amides in the following SMILES. Provide a whole number.\n\nCC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2\n\nProvide your reasoning for the answer and state the fin... | 4 | fragment | fr_amide | CHEMBL1098979 | CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 1b33160ea576ce7a2412105786c09d90 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of bridgehead atoms (at junctions of three or more rings) in this compound. Give your answer as an integer.\n\nCC(C)(C)OC(=O)NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2\n\nRes... | 12 | count | NumBridgeheadAtoms | CHEMBL1098981 | CC(C)(C)OC(=O)NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | eb2ca8ce3aa06b82ef35ee5a56d79f48 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of oxazole rings, includes bicyclics (c1ocnc1) in this compound. Give your answer as an integer.\n\nNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2\n\nRespond with a single integer, and put the ans... | 6 | fragment | fr_oxazole | CHEMBL1098982 | NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5baae258023b95f0148951e173ac92c8 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of bridgehead atoms (at junctions of three or more rings) in the following compound?\n\nCC(=O)NCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCNC(C)=O)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2\n\nProvide your reasoning for the answer and stat... | 12 | count | NumBridgeheadAtoms | CHEMBL1098985 | CC(=O)NCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCNC(C)=O)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2a0960d46ac89a3209f4be22d1fa9634 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total amides (C(=O)N) in this molecule?\n\nCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C2(NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C3(NC(=O)[C@H]4CCCN4C1=O)[C@@H](c1ccccc1)[C@@H]3c1ccccc1)[C@@H](c1ccccc1)[... | 10 | fragment | fr_amide | CHEMBL1098994 | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C2(NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C3(NC(=O)[C@H]4CCCN4C1=O)[C@@H](c1ccccc1)[C@@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@H]2c1ccccc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 20f5e8b2e0cd3193ee166fc00ea64bfa | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of phosphoric ester groups in the molecule below?\n\nCSCCc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3... | 18 | fragment | fr_phos_ester | CHEMBL1099238 | CSCCc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(CCC#N)N(C(C)C)C(C)C)[C@@H](COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | ce9995266ab06f986dee8fd55a590b37 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of aryl methyl sites for hydroxylation (Ar-CH3) in the molecule below? Give your answer as an integer.\n\nCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C\n\nProvide your ... | 6 | fragment | fr_aryl_methyl | CHEMBL111091 | CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0fba9a7a9d557fc916dc5eedb960840e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of benzodiazepines with no additional fused rings in the following SMILES. Give your answer as an integer.\n\nCc1ccc(C)c(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)c1\n\nProvide your reasoning for the answer and state the final result. Your ... | 1 | fragment | fr_benzodiazepine | CHEMBL111886 | Cc1ccc(C)c(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 51cfa564323f6ed5829915ce491d9636 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total alkyl halides (C-X) in this chemical structure?\n\nNC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 13 | fragment | fr_alkyl_halide | CHEMBL1159442 | NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 2fb730896b021c27f395eac61794a164 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of phosphoric ester groups (P(=O)(OR)2) in this compound.\n\nCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS[C@@H]1CCCCC1C(=O)CCCc1c[nH]c2ccccc12\n\nRespond with a single integer inside a box, like t... | 3 | fragment | fr_phos_ester | CHEMBL1160538 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS[C@@H]1CCCCC1C(=O)CCCc1c[nH]c2ccccc12 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 56cddcce3b193188c7c64e15692f9dee | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of stereocenters with unspecified configuration in this chemical structure.\n\nO=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3NC3(COC4C3OC[C@H]4O)C1OC1C2OC[C@H]1O\n\nProvide your reasoning for the answer and state the final result. Your final answer... | 6 | count | NumUnspecifiedAtomStereoCenters | CHEMBL1161631 | O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3NC3(COC4C3OC[C@H]4O)C1OC1C2OC[C@H]1O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | be19ee63f42d5520e1affe8905cf1bd4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of imidazole rings in the following SMILES?\n\nNc1nc2c(ncn2[C@@H]2O[C@H](COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O... | 8 | fragment | fr_imidazole | CHEMBL1162213 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=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(=O)[nH]c4=O)O[C@@H... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 99b03803a270dfbd52bfdc538ede36c7 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total N functional groups attached to aromatics (ArN) in the following SMILES? Give your answer as an integer.\n\nNc1ccn([C@@H]2O[C@H](COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]... | 12 | fragment | fr_ArN | CHEMBL1162218 | Nc1ccn([C@@H]2O[C@H](COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)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](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(O)(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0fb7b7407149d790836c1edfba1a05e5 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of H-pyrrole nitrogens in this compound?\n\nCO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c... | 11 | fragment | fr_Nhpyrrole | CHEMBL1162244 | CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0e3d842af42b94a5a5d175ef1cb9608e | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of imidazole rings in this molecule? Give your answer as an integer.\n\nCO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)... | 5 | fragment | fr_imidazole | CHEMBL1162244 | CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | de7b64e3ceab90ccdbbc822026dff962 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of thiol groups in the following SMILES?\n\nCO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H... | 17 | fragment | fr_SH | CHEMBL1162249 | CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0b5025b8d0713f2ac1e36146b6c9f396 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of N functional groups attached to aromatics (ArN) in the following compound?\n\nCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H... | 13 | fragment | fr_ArN | CHEMBL1162254 | Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 136b387d2b2156f570a2645e4482bdc6 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many six-membered rings in the following compound?\n\nCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCCO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H... | 17 | count | Num6MemberRings | CHEMBL1162255 | Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1COCCCO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 60340ce3e6842ddfc78484e9c2f60bf1 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many H-pyrrole nitrogens (Ar-NH) in the following SMILES? Give your answer as an integer.\n\nCc1cn(CC(C)(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@... | 15 | fragment | fr_Nhpyrrole | CHEMBL1162307 | Cc1cn(CC(C)(COP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2OP(=O)(... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | f2c917db42c874019d7e2ffdd55ad4c4 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many sulfur atoms in the following compound? Provide a whole number.\n\nCc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]... | 17 | count | NumS | CHEMBL1162451 | Cc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d467889c4eddb85058fa5c2ddcd529cc | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of nitrogen atoms with exactly one hydrogen (NH), includes amide NH, sulfonamide NH, aromatic NH (pyrrole, indole), and secondary aliphatic amines ([NH1,nH1]) in this compound?\n\nCC[C@H](C)[C@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)N[C... | 12 | fragment | fr_NH1 | CHEMBL1162461 | CC[C@H](C)[C@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)[C@@H](C)CC)Cc1c[nH]c2cc(Cl)ccc12)[C@@H](C)CC)CC(C)C)NC(=O)C[C@H](CCCN)NC(=O)CCSCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 808768a391f195d8a8f9e7dd1c7039bd | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic groups in this chemical structure.\n\nN=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1C... | 7 | fragment | fr_HOCCN | CHEMBL1163319 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c632b312a8a4e1ab56e33488ec54b53c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of heavy (non-hydrogen) atoms in the following SMILES? Give your answer as an integer.\n\nCCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N\n\nRespond with a single integer, and put the answer in \\boxed{...}."
}
]
} | 28 | count | HeavyAtomCount | CHEMBL1165254 | CCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 5cbb4a2d134aa3396ad6c9e325890352 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Identify the number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic groups in this chemical structure.\n\nN=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)... | 7 | fragment | fr_HOCCN | CHEMBL1165392 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NC... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | cfcfb00a956b5b07c4e0037477969bec | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of NH and OH groups in the molecule below? Give your answer as an integer.\n\nCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O\n\nRespond with a single integer, and put the ... | 13 | count | NHOHCount | CHEMBL1170039 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 09fbfe9bb7fb2ea5bba1e241abb4f884 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of saturated heterocyclic rings in this compound.\n\nCOc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)... | 11 | count | NumSaturatedHeterocycles | CHEMBL1171252 | COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | d85e393e359ce23dfb55c60bbc5453f0 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of methoxy groups in this molecule?\n\nCOc1ccc(C(=O)OCC/C(SC(=O)c2ccc(OC)c(OC)c2OC)=C(\\C)N(C=O)CCCCCCCCCCCCN(C=O)/C(C)=C(/CCOC(=O)c2ccc(OC)c(OC)c2OC)SC(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1OC\n\nProvide your reasoning for the answer and state the ... | 12 | fragment | fr_methoxy | CHEMBL1171327 | COc1ccc(C(=O)OCC/C(SC(=O)c2ccc(OC)c(OC)c2OC)=C(\C)N(C=O)CCCCCCCCCCCCN(C=O)/C(C)=C(/CCOC(=O)c2ccc(OC)c(OC)c2OC)SC(=O)c2ccc(OC)c(OC)c2OC)c(OC)c1OC | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 8cdfc97c5d8de5596d236ca9e6839713 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of saturated heterocyclic rings in this molecule.\n\nC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O... | 7 | count | NumSaturatedHeterocycles | CHEMBL1171452 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | feb3d212ae5b775d33c15596c413546c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of imidazole rings in this chemical structure? Give your answer as an integer.\n\nCOC(=O)c1ccc2c(c1)nc(CCc1ccccn1)n2Cc1ccccc1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must ... | 1 | fragment | fr_imidazole | CHEMBL1173582 | COC(=O)c1ccc2c(c1)nc(CCc1ccccn1)n2Cc1ccccc1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 9e3df58c67047617a9d1ed994b64959a | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) in this compound?\n\nCCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O\n\nProvide your reasoning for the answer and state the final result. Your final an... | 2 | fragment | fr_Ndealkylation2 | CHEMBL1180340 | CCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0cb81019c51d198ccc9222757b0c62fd | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many nitrogen atoms with exactly one hydrogen (NH), includes amide NH, sulfonamide NH, aromatic NH (pyrrole, indole), and secondary aliphatic amines in the molecule below?\n\nCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3cc[nH]n3)c2)C(=O)O)c(C)c1\n\... | 4 | fragment | fr_NH1 | CHEMBL1181029 | Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3cc[nH]n3)c2)C(=O)O)c(C)c1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 74640f102936d40090c1be6653827c4b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Is this molecule compliant with Veber's oral bioavailability criteria (TPSA ≤ 140 Ų, rotatable bonds ≤ 10)?\n\nCc1cccc[n+]1CCCC#Cc1cccc(C#CCCC[n+]2ccccc2C)c1\n\nRespond with 0 or 1, and put the answer in \\boxed{...}. (1 = yes/passes, 0 = no/fails)"
}
... | 1 | bool | PassesVeber | CHEMBL1182435 | Cc1cccc[n+]1CCCC#Cc1cccc(C#CCCC[n+]2ccccc2C)c1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 90ac0ca1eea0e3442a607b3ef2fcff08 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) in this chemical structure? Give your answer as an integer.\n\nC(#CCN1CCCCC1)COC1=NOCC1\n\nProvide your reasoning for the answer and state the final result. Your final an... | 1 | fragment | fr_Ndealkylation2 | CHEMBL1182472 | C(#CCN1CCCCC1)COC1=NOCC1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 88f7946954fdc7abd40bdc718fd92573 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of amidine groups, excludes guanidine (C(=NH)NH2) in this chemical structure?\n\nN=C(N)c1ccc2nc3ccc4ccccc4n3c2c1\n\nProvide your reasoning for the answer and state the final result. Your final answer (and only the answer) must be enclosed in... | 1 | fragment | fr_amidine | CHEMBL1182484 | N=C(N)c1ccc2nc3ccc4ccccc4n3c2c1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | cf66327749d643b5fc01ed30252f1931 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the aromatic rings in the following compound. Give your answer as an integer.\n\nCOCCOCCOCC[N+]1(C)CC23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c(c2c2c%15c%16c%17c%18c%19c(c5c5c%20c%21c%22c%23c(c8C%22C65)c%10c5c%11c6c%13c8c(c%15%14)c%16c%10c%18c%11c(c%20%19)c%... | 19 | count | NumAromaticRings | CHEMBL1182761 | COCCOCCOCC[N+]1(C)CC23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c(c2c2c%15c%16c%17c%18c%19c(c5c5c%20c%21c%22c%23c(c8C%22C65)c%10c5c%11c6c%13c8c(c%15%14)c%16c%10c%18c%11c(c%20%19)c%21c%13c%23c5c5c%13c%11c%10c8c65)C%17C42)C%12C9C73C1COCCOCCOC | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | fef52d01d97cb4ede6826a7fe06c4ade | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total methoxy groups in this molecule?\n\nCOc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\\F)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2\n\nRespond with a single integer inside a box, like this: \\boxed{... | 11 | fragment | fr_methoxy | CHEMBL1182773 | COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\F)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 220f5b2ac2d9bb048880ba4a12ff3316 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total hydrogen bond donors in this chemical structure? Provide a whole number.\n\nN[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl\n\nRespond with a single integer, and put the answer in \\boxed... | 8 | count | NumHDonors | CHEMBL1183739 | N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 6342c8124968a05974e103f850e60535 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of N functional groups attached to aromatics (ArN) in the following SMILES. Provide a whole number.\n\nCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H... | 5 | fragment | fr_ArN | CHEMBL1185074 | COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | edd0a7d8b41d35b832a00c8e57012a69 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many primary amines (NH2) in this molecule? Provide a whole number.\n\nCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCN1C(=O)CC(SCC(N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=... | 12 | fragment | fr_NH2 | CHEMBL1185301 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCN1C(=O)CC(SCC(N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0fae8e292ed881c95540755ac84f24df | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the phosphoric acid groups (P(=O)(OH)2) in the following SMILES.\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](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H... | 5 | fragment | fr_phos_acid | CHEMBL1185374 | 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](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COCc3ccc(OCc4cccc... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c3921625ef9890e8687becf22fc61427 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the imidazole rings in the following SMILES.\n\nCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4... | 4 | fragment | fr_imidazole | CHEMBL1185446 | Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](COCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)O2)c(=O)[nH]c1=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 1917afce86a7d173a3480811f142535c | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of imine groups (C=N) in this chemical structure?\n\nCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSCC(N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C... | 5 | fragment | fr_Imine | CHEMBL1185660 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSCC(N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=... | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 64bd14e513242d2aac99ee95eee7a4ec | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of N functional groups attached to aromatics in the following SMILES?\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](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=... | 5 | fragment | fr_ArN | CHEMBL1185686 | 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](n4cnc5c(=O)[nH]c(N)nc54)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(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COC(c3ccccc3)c... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c701026dac35fa096b0f2d2f96b53217 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many total aromatic heterocyclic rings 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](n4cnc5c(=O)[nH]c(N)nc54)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](n4cnc... | 11 | count | NumAromaticHeterocycles | CHEMBL1185689 | 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](n4cnc5c(=O)[nH]c(N)nc54)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(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COCc3ccccc3)O2... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 519acc99388443f6d45d1b87b273b170 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the count of H-pyrrole nitrogens in the following SMILES? Give your answer as an integer.\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](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](... | 5 | fragment | fr_Nhpyrrole | CHEMBL1185886 | 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](n4cnc5c(=O)[nH]c(N)nc54)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(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COCc3cc(OCc4cc... | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 9997fbc50a75d8cf479aafe6ed22bbee | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "What is the number of halogen atoms (F, Cl, Br, I) in this compound?\n\nC[N+](C)(C/C=C/C[N+](C)(C)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F\n\nProvide your reasoning for the answer and state the ... | 26 | count | NumHalogens | CHEMBL1186156 | C[N+](C)(C/C=C/C[N+](C)(C)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 28ad860b1dccbcfa58d19971899e0558 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "How many benzene rings (c6h6) in the following compound?\n\nCCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C(=O)c1ccc2c(c1)c1cc(ccc1n2CC)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O\n\nProvide your reasoning for the answer and state... | 10 | fragment | fr_benzene | CHEMBL1187478 | CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C(=O)c1ccc2c(c1)c1cc(ccc1n2CC)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 3bbdea20aa2bf95d1bf935d2912a8af9 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Does this compound meet Lipinski's Rule of Five (MW ≤ 500, HBD ≤ 5, HBA ≤ 10, logP ≤ 5)?\n\nCCCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCCCC\n\nRespond with 0 or 1, and put the answer in \\boxed{...}. (1 = yes/passes, 0 = no/fails)"
}
]
} | 1 | bool | PassesRo5 | CHEMBL1188983 | CCCCCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCCCCC | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 70b43bd22d5310cba74c6e12179aaa24 | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of N atoms with an N-methyl or N-ethyl group adjacent to an activating group (carbonyl, aromatic, amine, or alkene) in the following compound.\n\nCOc1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1\n\nRespond with a single integer inside a box, like th... | 1 | fragment | fr_Ndealkylation1 | CHEMBL1189770 | COc1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | 0d6df84d41e43822e75f3aef000fbd5b | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Determine the number of NH and OH groups in this compound.\n\nN=C(N)Nc1nc(C(=O)Nc2nc3cc(F)cc(F)c3s2)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... | 5 | count | NHOHCount | CHEMBL1190255 | N=C(N)Nc1nc(C(=O)Nc2nc3cc(F)cc(F)c3s2)cs1 | direct | false | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | c912cd00aaab27f6b021ef8e1f2a159a | [
"ultra_v3"
] |
CC BY 4.0 | {
"input": [
{
"role": "user",
"content": "Count the hydroxylamine groups (N+–O−) in this compound. Provide a whole number.\n\nO=C(NOC1CCCCO1)Nc1csc(Cc2c(Cl)cccc2Cl)n1\n\nRespond with a single integer inside a box, like this: \\boxed{answer}, and nothing else."
}
]
} | 1 | fragment | fr_N_O | CHEMBL119041 | O=C(NOC1CCCCO1)Nc1csc(Cc2c(Cl)cccc2Cl)n1 | direct | true | [
{
"role": "user",
"content": "placeholder"
},
{
"role": "assistant",
"content": "placeholder"
}
] | {} | {
"type": "responses_api_agents",
"name": "rdkit_chemistry_agent"
} | e4315726a5c222f3a00107dc91038845 | [
"ultra_v3"
] |
End of preview. Expand in Data Studio
Dataset Description:
Litmus-Bench v0.1 is a training dataset of questions to improve the chemical understanding of reasoning models. Each question is short answer format and was created from the ChEMBL dataset with RDKit descriptors requiring short answers. The dataset is for RL training.
This dataset is released as part of NVIDIA NeMo-Gym, an open-source library within the NVIDIA NeMo framework, designed for large-scale, verifiable reinforcement-learning (RL) data used in post-training generativeAI models. It was utilized in the development of the NVIDIA Nemotron family of models.
NeMo Gym is a framework for building and serves as a unified hub for all RL data, environments, and reward signals tailored for post-training generativeAI models. Its purpose is to provide the simulation "worlds" in which AI agents can learn. Specifically, NeMo-Gym helps generate large-scale, high-quality data for a new training paradigm: Reinforcement Learning from Verifiable Reward (RLVR).
This dataset is part of the Hugging Face Org.
This dataset is ready for commercial or non-commercial uses.
Dataset Owner(s):
NVIDIA Corporation
Dataset Creation Date:
03/15/2026
Version:
v0.1
Previous Version(s): None
License/Terms of Use:
This dataset is licensed under CC BY 4.0.
Intended Usage:
To be used with NeMo-Gym for post-training LLMs.
Dataset Characterization
Data Collection Method
- [Human]
Labeling Method
- [Human]
Dataset Format
Text Only, Compatible with NeMo-Gym
Dataset Quantification
Record Count: 5232 (train), 482 (test)
Feature Count: 123 different properties across dataset, each record contains a SMILES and a single property value as the correct answer
Total Data Storage: 5.58 MB
Reference(s):
Ethical Considerations:
NVIDIA believes Trustworthy AI is a shared responsibility and we have established policies and practices to enable development for a wide array of AI applications. Developers should work with their internal developer teams to ensure this dataset meets requirements for the relevant industry and use case and addresses unforeseen product misuse.
Please report model quality, risk, security vulnerabilities or NVIDIA AI Concerns here.
- Downloads last month
- 105