Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1
InChiKey
PZTAMYVDDKMLHV-UHFFFAOYSA-N
Route Content Hash
137e4f9bf797b061084b2a07b9ba19c6b68dcb6732bf9b82eeea41765579678a
Route Signature
668855e0ea6a0070e08c8641ac45ed5793cdac19df2d839053bc08a00d66093b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0agv024o7qddsihds4l3",
"signature": "668855e0ea6a0070e08c8641ac45ed5793cdac19df2d839053bc08a00d66093b",
"contentHash": "137e4f9bf797b061084b2a07b9ba19c6b68dcb6732bf9b82eeea41765579678a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0agv024n7qdd3xtmc16g",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01489",
"moleculeId": "jibnz78cazui2v9uahpns6cr",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jibnz78cazui2v9uahpns6cr",
"inchikey": "PZTAMYVDDKMLHV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0agw024p7qddo09oihnc",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "jibnz78cazui2v9uahpns6cr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04182776;;62816\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1>CCO.Cl.O.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "jibnz78cazui2v9uahpns6cr",
"inchikey": "PZTAMYVDDKMLHV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0agw024q7qdd4or61sqs",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "difw0mnxmdyka47z4gfc0ab9",
"parentId": "cmisc0agw024p7qddo09oihnc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04182776;;62813\",\"rsmi\":\"CS(=O)(=O)O[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:29][cH:30]1>CCO.CN(C)P(=O)(N(C)C)N(C)C.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "difw0mnxmdyka47z4gfc0ab9",
"inchikey": "AGVFWQPBGRCYBY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0agw024r7qddz01lj5jv",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "sn01eci9579ph5zci8gvq2oy",
"parentId": "cmisc0agw024q7qdd4or61sqs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sn01eci9579ph5zci8gvq2oy",
"inchikey": "BLFLLBZGZJTVJG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(N)cc1"
},
"children": []
},
{
"id": "cmisc0agw024s7qddcbbglnfd",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "y8qkgbe9h7gwks41lyhp45l4",
"parentId": "cmisc0agw024q7qdd4or61sqs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04182776;;62812\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "y8qkgbe9h7gwks41lyhp45l4",
"inchikey": "XIWVTXCMAXCPCT-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCCCCCCCCCCOc1ccccc1"
},
"children": [
{
"id": "cmisc0agw024t7qdd4e0wjmbl",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0agw024s7qddcbbglnfd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0agw024u7qddefmwadwd",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "w9qnrtyo41bdpty9hmhobotd",
"parentId": "cmisc0agw024s7qddcbbglnfd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04182776;;62811\",\"rsmi\":\"O=[C:2]([OH:1])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>B#B.C1CCOC1>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "w9qnrtyo41bdpty9hmhobotd",
"inchikey": "PVPXWOAAXYWGNN-UHFFFAOYSA-N",
"smiles": "OCCCCCCCCCCCOc1ccccc1"
},
"children": [
{
"id": "cmisc0agx024v7qdd84strpsh",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "aa1k5fzin2hvxrv92sh8ej6b",
"parentId": "cmisc0agw024u7qddefmwadwd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04182776;;62810\",\"rsmi\":\"Br[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][C:2](=[O:1])[OH:3].[OH:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>CN(C)P(=O)(N(C)C)N(C)C.CO.Cl.O.[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "aa1k5fzin2hvxrv92sh8ej6b",
"inchikey": "FRSQLPPSRJNREN-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCCCCCCCOc1ccccc1"
},
"children": [
{
"id": "cmisc0agx024w7qddoxblglio",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "bajd6df9q7ro11pz594px3go",
"parentId": "cmisc0agx024v7qdd84strpsh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bajd6df9q7ro11pz594px3go",
"inchikey": "IUDGNRWYNOEIKF-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCCCCCCCBr"
},
"children": []
},
{
"id": "cmisc0agx024x7qddw6fw6b4x",
"routeId": "cmisc0agv024o7qddsihds4l3",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisc0agx024v7qdd84strpsh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}