Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(F)ccc1Oc1ccc(C2=CC=CN3CCS(=O)(=O)N=C23)cc1
InChiKey
PVLCATOIAHTPNX-UHFFFAOYSA-N
Route Content Hash
a49aeca6f28d0c0d881c5b6194e359bd3c2f412c14bec7ba45ec4ededd6f60f2
Route Signature
f10b9d6aaa55c776d5a0e04ab4e75422d9b634247bd660df764e9a24fe1a03e6
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": "cmisc0a2800ng7qdd50u41mt2",
"signature": "f10b9d6aaa55c776d5a0e04ab4e75422d9b634247bd660df764e9a24fe1a03e6",
"contentHash": "a49aeca6f28d0c0d881c5b6194e359bd3c2f412c14bec7ba45ec4ededd6f60f2",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2800nf7qddqumlf8ez",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07984",
"moleculeId": "onx2eiy92elwocgoajjr8ar2",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "onx2eiy92elwocgoajjr8ar2",
"inchikey": "PVLCATOIAHTPNX-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)ccc1Oc1ccc(C2=CC=CN3CCS(=O)(=O)N=C23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2900nh7qddpu656no0",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "onx2eiy92elwocgoajjr8ar2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778934B2;1138;1482930\",\"rsmi\":\"Cl[CH2:14][CH2:15][S:16](Cl)(=[O:17])=[O:18].[CH3:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][n:13][c:20]3[NH2:19])[cH:21][cH:22]2)[cH:23][cH:24][c:25]([F:26])[cH:27]1>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][c:8]([C:9]3=[CH:10][CH:11]=[CH:12][N:13]4[CH2:14][CH2:15][S:16](=[O:17])(=[O:18])[N:19]=[C:20]34)[cH:21][cH:22]2)[cH:23][cH:24][c:25]([F:26])[cH:27]1\"}",
"molecule": {
"id": "onx2eiy92elwocgoajjr8ar2",
"inchikey": "PVLCATOIAHTPNX-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)ccc1Oc1ccc(C2=CC=CN3CCS(=O)(=O)N=C23)cc1"
},
"children": [
{
"id": "cmisc0a2900ni7qddv19uw3hq",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "ksrpr3lf5qj135bda0f1k25y",
"parentId": "cmisc0a2900nh7qddpu656no0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778934B2;1136;1482929\",\"rsmi\":\"I[c:3]1[c:2]([CH3:1])[cH:22][c:20]([F:21])[cH:19][cH:18]1.[OH:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][n:13][c:14]2[NH2:15])[cH:16][cH:17]1>CS(C)=O.O=C(O)c1ccccn1.O=P(O)(O)O.[Cu]I.[K+].[K+].[K+]>[CH3:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][n:13][c:14]3[NH2:15])[cH:16][cH:17]2)[cH:18][cH:19][c:20]([F:21])[cH:22]1\"}",
"molecule": {
"id": "ksrpr3lf5qj135bda0f1k25y",
"inchikey": "PEALYRTVJLGJCY-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)ccc1Oc1ccc(-c2cccnc2N)cc1"
},
"children": [
{
"id": "cmisc0a2900nk7qdd8xwc99yi",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "mau1uq1zjhxngzel7jgu7w6o",
"parentId": "cmisc0a2900ni7qddv19uw3hq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mau1uq1zjhxngzel7jgu7w6o",
"inchikey": "VWBMDRDQJLUMMS-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)ccc1I"
},
"children": []
},
{
"id": "cmisc0a2a00nl7qddqdntn0wu",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "ydobqe8z64uczulb6usszlhy",
"parentId": "cmisc0a2900ni7qddv19uw3hq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778934B2;0954;1482859\",\"rsmi\":\"Br[c:7]1[c:2]([NH2:1])[n:3][cH:4][cH:5][cH:6]1.OB(O)[c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1>CCOC(C)=O.COCCOC.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "ydobqe8z64uczulb6usszlhy",
"inchikey": "FPWAPXWDOARZNG-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1-c1ccc(O)cc1"
},
"children": [
{
"id": "cmisc0a2a00nm7qddua3ysj1a",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "h3bg84kebpsgrlldtr880jot",
"parentId": "cmisc0a2a00nl7qddqdntn0wu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h3bg84kebpsgrlldtr880jot",
"inchikey": "RBCARPJOEUEZLS-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1Br"
},
"children": []
},
{
"id": "cmisc0a2a00nn7qdd80hbzbl3",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "nb9f1yv56pehrx90hh4pqinq",
"parentId": "cmisc0a2a00nl7qddqdntn0wu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nb9f1yv56pehrx90hh4pqinq",
"inchikey": "COIQUVGFTILYGA-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(O)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a2900nj7qddizykjpse",
"routeId": "cmisc0a2800ng7qdd50u41mt2",
"moleculeId": "ob46u9iin0hntfywazhiithp",
"parentId": "cmisc0a2900nh7qddpu656no0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ob46u9iin0hntfywazhiithp",
"inchikey": "VHCSBTPOPKFYIU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)CCCl"
},
"children": []
}
]
}
}