Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc(Cl)c1O
InChiKey
XQQBELJGSUPMQV-UHFFFAOYSA-N
Route Content Hash
20f17851e1aa94061f5483e95164fcdd4d9f91b1886acc9b4d2a81a7736bb8eb
Route Signature
fd5f694d7d3f7629d8bd1c7804eb80877dba872789127e260f073bfadc66fcac
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwty00krzfdd2lqivwrv",
"signature": "fd5f694d7d3f7629d8bd1c7804eb80877dba872789127e260f073bfadc66fcac",
"contentHash": "20f17851e1aa94061f5483e95164fcdd4d9f91b1886acc9b4d2a81a7736bb8eb",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwty00kqzfdd7ygvv0ps",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-02035",
"moleculeId": "x5u1barqbihltdxfwk7p0mhe",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x5u1barqbihltdxfwk7p0mhe",
"inchikey": "XQQBELJGSUPMQV-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc(Cl)c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwtz00kszfddfcpnzi3z",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "x5u1barqbihltdxfwk7p0mhe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006236A1;0741;124219\",\"rsmi\":\"O[C:5]([c:4]1[cH:3][c:2]([CH3:1])[c:26]([OH:27])[c:24]([Cl:25])[cH:23]1)=[O:6].[NH2:7][CH2:8][c:9]1[cH:10][c:11]([O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21][cH:22]1>CCN(C(C)C)C(C)C.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[NH:7][CH2:8][c:9]2[cH:10][c:11]([O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21][cH:22]2)[cH:23][c:24]([Cl:25])[c:26]1[OH:27]\"}",
"molecule": {
"id": "x5u1barqbihltdxfwk7p0mhe",
"inchikey": "XQQBELJGSUPMQV-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc(Cl)c1O"
},
"children": [
{
"id": "cmisbzwtz00ktzfddcf8kzo5j",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "j60htxn3iszdvo5ybnes0zv0",
"parentId": "cmisbzwtz00kszfddfcpnzi3z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006236A1;0652;124196\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16]1>CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][cH:12][c:13]([CH2:14][NH2:15])[cH:16]1\"}",
"molecule": {
"id": "j60htxn3iszdvo5ybnes0zv0",
"inchikey": "GMWGOKDYTQHLRL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1cccc(CN)c1"
},
"children": [
{
"id": "cmisbzwu000kvzfdd3xb5imz5",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "wxn9ell0a63ln3hcdtoudg02",
"parentId": "cmisbzwtz00ktzfddcf8kzo5j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006236A1;0650;124195\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16]1>CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16]1\"}",
"molecule": {
"id": "wxn9ell0a63ln3hcdtoudg02",
"inchikey": "NFYVSBBZWOIZDU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1cccc(C#N)c1"
},
"children": [
{
"id": "cmisbzwu000kyzfddb8y3abf3",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzwu000kvzfdd3xb5imz5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzwu000kzzfddiptvh8vn",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "n6ujk79hc6myl6h5jhcmku9m",
"parentId": "cmisbzwu000kvzfdd3xb5imz5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n6ujk79hc6myl6h5jhcmku9m",
"inchikey": "SGHBRHKBCLLVCI-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwtz00kuzfddhem92zgp",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "hsluqyiqyyjrvom1hv3mzl8h",
"parentId": "cmisbzwtz00kszfddfcpnzi3z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006236A1;0739;124218\",\"rsmi\":\"CC(C)(C)[OH:7].[CH3:1][c:2]1[cH:3][c:4]([CH:5]=[O:6])[cH:8][c:9]([Cl:10])[c:11]1[OH:12]>NS(=O)(=O)O.O.[Na+].[O-][Cl+]O>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9]([Cl:10])[c:11]1[OH:12]\"}",
"molecule": {
"id": "hsluqyiqyyjrvom1hv3mzl8h",
"inchikey": "VNYDGBJJSKBZKW-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)cc(Cl)c1O"
},
"children": [
{
"id": "cmisbzwu000kwzfddp60nkjav",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzwtz00kuzfddhem92zgp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisbzwu000kxzfdd6v0fsvys",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "j41jv29kocoev1e1iyk3vlv0",
"parentId": "cmisbzwtz00kuzfddhem92zgp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040006236A1;0737;124217\",\"rsmi\":\"O[C:5](C(F)(F)F)=[O:6].[CH3:1][c:2]1[cH:3][cH:4][cH:7][c:8]([Cl:9])[c:10]1[OH:11]>C1N2CN3CN1CN(C2)C3>[CH3:1][c:2]1[cH:3][c:4]([CH:5]=[O:6])[cH:7][c:8]([Cl:9])[c:10]1[OH:11]\"}",
"molecule": {
"id": "j41jv29kocoev1e1iyk3vlv0",
"inchikey": "UFWGXFOKGNJAOS-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=O)cc(Cl)c1O"
},
"children": [
{
"id": "cmisbzwu000l0zfddc5vfflfr",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "d39od8v3erkr32ei9qauqy0o",
"parentId": "cmisbzwu000kxzfdd6v0fsvys",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d39od8v3erkr32ei9qauqy0o",
"inchikey": "YPNZJHFXFVLXSE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1O"
},
"children": []
},
{
"id": "cmisbzwu000l1zfddezy81usa",
"routeId": "cmisbzwty00krzfdd2lqivwrv",
"moleculeId": "unzifj0005h7i0iuhm3qhr0b",
"parentId": "cmisbzwu000kxzfdd6v0fsvys",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "unzifj0005h7i0iuhm3qhr0b",
"inchikey": "DTQVDTLACAAQTR-UHFFFAOYSA-N",
"smiles": "O=C(O)C(F)(F)F"
},
"children": []
}
]
}
]
}
]
}
}