Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-n2cnnn2)ccc1C(C)C(=O)O
InChiKey
IYOCUVQGHGDSQI-UHFFFAOYSA-N
Route Content Hash
4c2ce1b00562695103fd607c2d6790268c9d49a3ebbe0510005ab947513b27a5
Route Signature
d8cf16f616be99c173c5e4fcb358e698d643d36394e5482f5e89a10fd28f9a2e
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3c00ro7qddqu2xzr6s",
"signature": "d8cf16f616be99c173c5e4fcb358e698d643d36394e5482f5e89a10fd28f9a2e",
"contentHash": "4c2ce1b00562695103fd607c2d6790268c9d49a3ebbe0510005ab947513b27a5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3b00rn7qdd8v56r62a",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07057",
"moleculeId": "v6989jltlafwf4n76vdu7veq",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v6989jltlafwf4n76vdu7veq",
"inchikey": "IYOCUVQGHGDSQI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cnnn2)ccc1C(C)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3c00rp7qddnvz87q2b",
"routeId": "cmisc0a3c00ro7qddqu2xzr6s",
"moleculeId": "v6989jltlafwf4n76vdu7veq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09206199B2;0524;1704800\",\"rsmi\":\"CC[O:17][C:15]([CH:13]([c:12]1[c:2]([CH3:1])[n:3][c:4](-[n:5]2[cH:6][n:7][n:8][n:9]2)[cH:10][cH:11]1)[CH3:14])=[O:16]>C1CCOC1.CO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li]O>[CH3:1][c:2]1[n:3][c:4](-[n:5]2[cH:6][n:7][n:8][n:9]2)[cH:10][cH:11][c:12]1[CH:13]([CH3:14])[C:15](=[O:16])[OH:17]\"}",
"molecule": {
"id": "v6989jltlafwf4n76vdu7veq",
"inchikey": "IYOCUVQGHGDSQI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cnnn2)ccc1C(C)C(=O)O"
},
"children": [
{
"id": "cmisc0a3c00rq7qdd2gel9377",
"routeId": "cmisc0a3c00ro7qddqu2xzr6s",
"moleculeId": "y94el66k4ov0fbjc2p748r6q",
"parentId": "cmisc0a3c00rp7qddnvz87q2b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09206199B2;0523;1704799\",\"rsmi\":\"CCO[CH:13](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([NH2:12])[n:17][c:18]1[CH3:19].[N-:14]=[N+:15]=[N-:16]>CC(=O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11](-[n:12]2[cH:13][n:14][n:15][n:16]2)[n:17][c:18]1[CH3:19]\"}",
"molecule": {
"id": "y94el66k4ov0fbjc2p748r6q",
"inchikey": "BPVQVNKXUFQLQG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)c1ccc(-n2cnnn2)nc1C"
},
"children": [
{
"id": "cmisc0a3c00rr7qdd7ejb708y",
"routeId": "cmisc0a3c00ro7qddqu2xzr6s",
"moleculeId": "g7kwmsjp9faqu57l63r0rl0d",
"parentId": "cmisc0a3c00rq7qdd2gel9377",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09206199B2;0522;1704798\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][cH:9][c:8]([CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7])[c:14]([CH3:15])[n:13]1>CC(=O)O.CO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([NH2:12])[n:13][c:14]1[CH3:15]\"}",
"molecule": {
"id": "g7kwmsjp9faqu57l63r0rl0d",
"inchikey": "BXQIZLWAXVRSET-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)c1ccc(N)nc1C"
},
"children": [
{
"id": "cmisc0a3d00ru7qddvl1sqadk",
"routeId": "cmisc0a3c00ro7qddqu2xzr6s",
"moleculeId": "hwfncpzcy8ispdlz6mj5gc55",
"parentId": "cmisc0a3c00rr7qdd7ejb708y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwfncpzcy8ispdlz6mj5gc55",
"inchikey": "JYJGAFFENPIKPF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)c1ccc([N+](=O)[O-])nc1C"
},
"children": []
}
]
},
{
"id": "cmisc0a3c00rs7qddeb40ok08",
"routeId": "cmisc0a3c00ro7qddqu2xzr6s",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc0a3c00rq7qdd2gel9377",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
},
{
"id": "cmisc0a3d00rt7qddbxd8n1gi",
"routeId": "cmisc0a3c00ro7qddqu2xzr6s",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0a3c00rq7qdd2gel9377",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
}