Cortexa research tool·structure·zinc

ZINC Search By Smiles

Search the ZINC database by SMILES structure string. Finds exact or similar compounds matching the given SMILES. Useful for finding purchasable analogs of a lead compound or checking if a specific structure is commercially available. Returns ZINC IDs, SMILES, and molecular properties.

Livelast probed 2026-04-30 23:07Z· 100msCortexa

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed: 1d ago
Last success: 1d ago
Last latency: 100ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "count": {
      "default": 10,
      "description": "Maximum number of results (default: 10, max: 100)",
      "maximum": 100,
      "minimum": 1,
      "type": "integer"
    },
    "operation": {
      "description": "Operation type",
      "enum": [
        "search_by_smiles"
      ],
      "type": "string"
    },
    "smiles": {
      "description": "SMILES string to search for. Examples: CC(=O)Oc1ccccc1C(=O)O (aspirin), Cn1c(=O)c2c(ncn2C)n(C)c1=O (caffeine), c1ccccc1 (benzene)",
      "type": "string"
    }
  },
  "required": [
    "operation",
    "smiles"
  ],
  "type": "object"
}

Examples (1)

Default ZINC Search By Smiles call

public-safeinput

{
  "count": 1,
  "operation": "",
  "smiles": "CC(=O)Oc1ccccc1C(=O)O"
}

Expected response keys: success

Anonymous-safe example. Rate-limited; no sign-in required.

Identifiers

Catalog ID: tu_ZINC_search_by_smiles
Tool name: ZINC_search_by_smiles
Added: 2026-04-30 22:47Z
Tags: tooluniverse

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