Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChiKey
OTJMKEWWEYCUIA-UHFFFAOYSA-N
Route Content Hash
585d1b5965c8a45882b5da46ac99872bef798fe5eae33aadf648ef111e3456ea
Route Signature
3af0d4e0fae938a104681a28a904c7c51b90149916c467bbde1d25969e242edc
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzznj001u19dd1pp69zy5",
"signature": "3af0d4e0fae938a104681a28a904c7c51b90149916c467bbde1d25969e242edc",
"contentHash": "585d1b5965c8a45882b5da46ac99872bef798fe5eae33aadf648ef111e3456ea",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0coq0014a8dd17zuzkpn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05943",
"moleculeId": "g931t31vhcsu4unre69z11iy",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g931t31vhcsu4unre69z11iy",
"inchikey": "OTJMKEWWEYCUIA-UHFFFAOYSA-N",
"smiles": "CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzznk001v19ddwp2w6qvh",
"routeId": "cmisbzznj001u19dd1pp69zy5",
"moleculeId": "g931t31vhcsu4unre69z11iy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05079248;;243345\",\"rsmi\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1)[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1)[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "g931t31vhcsu4unre69z11iy",
"inchikey": "OTJMKEWWEYCUIA-UHFFFAOYSA-N",
"smiles": "CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisbzznk001w19ddp25hmdcl",
"routeId": "cmisbzznj001u19dd1pp69zy5",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisbzznk001v19ddwp2w6qvh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisbzznk001x19ddy5d024x0",
"routeId": "cmisbzznj001u19dd1pp69zy5",
"moleculeId": "v42liipbxqi0vvjuzrq2zua1",
"parentId": "cmisbzznk001v19ddwp2w6qvh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05079248;;243344\",\"rsmi\":\"Br[CH2:9][CH2:8][c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:23][cH:22]1.[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][CH2:9][NH:10][CH2:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "v42liipbxqi0vvjuzrq2zua1",
"inchikey": "SONHEJIGRVFZHK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CCNCCc2ccc([N+](=O)[O-])cc2)cc1"
},
"children": [
{
"id": "cmisbzznk001y19dd2mppnq7q",
"routeId": "cmisbzznj001u19dd1pp69zy5",
"moleculeId": "titu0sinmrmdmoem8aixw7c0",
"parentId": "cmisbzznk001x19ddy5d024x0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "titu0sinmrmdmoem8aixw7c0",
"inchikey": "IOXOZOPLBFXYLM-UHFFFAOYSA-N",
"smiles": "NCCc1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisbzznk001z19ddon5d03zu",
"routeId": "cmisbzznj001u19dd1pp69zy5",
"moleculeId": "i2nycj3sca676wxw8guv0dbf",
"parentId": "cmisbzznk001x19ddy5d024x0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i2nycj3sca676wxw8guv0dbf",
"inchikey": "NTURQZFFJDCTMZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CCBr)cc1"
},
"children": []
}
]
}
]
}
}