Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21
InChiKey
SYZHDOIULHXBNL-OAQYLSRUSA-N
Route Signature
95f38ada7bc634502a2a8631d4c97a6cf345d5a8a0c3e647b731258a0bae4dca
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_372cb983fa61313beeb40af7",
"signature": "95f38ada7bc634502a2a8631d4c97a6cf345d5a8a0c3e647b731258a0bae4dca",
"contentHash": "3aea5c6e68dc0068d5024c1180523eec761b20a4148058fa9cf315a52731d5f6",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_fab7f7689a8c2a700539a154",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07572",
"moleculeId": "sa_553c61c81885d25755da5866",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_553c61c81885d25755da5866",
"inchikey": "SYZHDOIULHXBNL-OAQYLSRUSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11762",
"routeId": "sa_372cb983fa61313beeb40af7",
"moleculeId": "sa_553c61c81885d25755da5866",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_553c61c81885d25755da5866",
"inchikey": "SYZHDOIULHXBNL-OAQYLSRUSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21"
},
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@@H](O)c3ccco3)sc21",
"reactionStepId": "sa_41098c791040630376838957",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050049245A1;0393;232879\",\"rsmi\":\"Cl[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:34]1.[NH:24]([CH3:25])[CH2:26][C@@H:27]([OH:28])[c:29]1[cH:30][cH:31][cH:32][o:33]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][N:24]([CH3:25])[CH2:26][C@@H:27]([OH:28])[c:29]1[cH:30][cH:31][cH:32][o:33]1)[cH:34]2\"},\"mapped_reaction_smiles\":\"Cl[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:34]1.[NH:24]([CH3:25])[CH2:26][C@@H:27]([OH:28])[c:29]1[cH:30][cH:31][cH:32][o:33]1>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][N:24]([CH3:25])[CH2:26][C@@H:27]([OH:28])[c:29]1[cH:30][cH:31][cH:32][o:33]1)[cH:34]2\"}",
"reactionStep": {
"id": "sa_41098c791040630376838957",
"reactionHash": "551a1db5dcb1fcb95a5224570966e779d2fb5c3db27b0e1d712bedb15cf30a67"
},
"children": [
{
"id": "11763",
"routeId": "sa_372cb983fa61313beeb40af7",
"moleculeId": "sa_0ab4ca8618d896e77f2b2b21",
"parentId": "11762",
"isLeaf": false,
"molecule": {
"id": "sa_0ab4ca8618d896e77f2b2b21",
"inchikey": "PLZGRWOGYMZWLZ-ZCFIWIBFSA-N",
"smiles": "CNC[C@@H](O)c1ccco1"
},
"smiles": "CNC[C@@H](O)c1ccco1",
"reactionStepId": "sa_62ae7f01c2e98e9daf7589b2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050049245A1;0278;232836\",\"rsmi\":\"O=C1[N:2]([CH3:1])[CH2:3][C@H:4]([c:6]2[cH:7][cH:8][cH:9][o:10]2)[O:5]1>COC(C)(C)C.Cl.[K+].[Na+].O>[CH3:1][NH:2][CH2:3][C@@H:4]([OH:5])[c:6]1[cH:7][cH:8][cH:9][o:10]1\"},\"mapped_reaction_smiles\":\"O=C1[N:2]([CH3:1])[CH2:3][C@H:4]([c:6]2[cH:7][cH:8][cH:9][o:10]2)[O:5]1>COC(C)(C)C.Cl.[K+].[Na+].O>[CH3:1][NH:2][CH2:3][C@@H:4]([OH:5])[c:6]1[cH:7][cH:8][cH:9][o:10]1\"}",
"reactionStep": {
"id": "sa_62ae7f01c2e98e9daf7589b2",
"reactionHash": "c203c2702c607da99ca96e0e36c48f20e16ffd868707704fce25f1c360a05324"
},
"children": [
{
"id": "11764",
"routeId": "sa_372cb983fa61313beeb40af7",
"moleculeId": "sa_4013b0af53dae99d1502126c",
"parentId": "11763",
"isLeaf": true,
"molecule": {
"id": "sa_4013b0af53dae99d1502126c",
"inchikey": "BKQZAGYYCYACKB-SSDOTTSWSA-N",
"smiles": "CN1C[C@H](c2ccco2)OC1=O"
},
"smiles": "CN1C[C@H](c2ccco2)OC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11765",
"routeId": "sa_372cb983fa61313beeb40af7",
"moleculeId": "sa_cd1d8484bb08508b2b694476",
"parentId": "11762",
"isLeaf": false,
"molecule": {
"id": "sa_cd1d8484bb08508b2b694476",
"inchikey": "UPWNAMQTLQURGO-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCl)sc21"
},
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCl)sc21",
"reactionStepId": "sa_d8c99bfa81b5b654b1f9a1d4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050049245A1;0256;232829\",\"rsmi\":\"CS(=O)(=O)[Cl:24].O[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:25]1>CN(C)C=O.Cc1cc(C)nc(C)c1.O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][Cl:24])[cH:25]2\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)[Cl:24].O[CH2:23][c:22]1[s:21][c:20]2[n:3]([CH2:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]3)[c:17](=[O:18])[c:19]2[cH:25]1>CN(C)C=O.Cc1cc(C)nc(C)c1.O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]1[s:21][c:22]([CH2:23][Cl:24])[cH:25]2\"}",
"reactionStep": {
"id": "sa_d8c99bfa81b5b654b1f9a1d4",
"reactionHash": "f95bb9a146f7c338c3ee5347335c082fccfd55ce108503415abde86015ca3736"
},
"children": [
{
"id": "11766",
"routeId": "sa_372cb983fa61313beeb40af7",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "11765",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11767",
"routeId": "sa_372cb983fa61313beeb40af7",
"moleculeId": "sa_78cf1b7fe863685923f6f3fc",
"parentId": "11765",
"isLeaf": true,
"molecule": {
"id": "sa_78cf1b7fe863685923f6f3fc",
"inchikey": "RBNYNODMUZWWPT-UHFFFAOYSA-N",
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CO)sc21"
},
"smiles": "CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CO)sc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}