Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1cc2c(cn1)cc(-c1cc(OC)cc(C(=O)NOC)c1)c(=O)n2CC
InChiKey
REDVDZRSTIZFLN-UHFFFAOYSA-N
Route Content Hash
18fc3713784e1dabf18bf9b48aa1883f97aa290c6c896b450a273ecce3f16417
Route Signature
d65bc77ab129286b6bc6cd4d8a14d3513846ac6e74ccf0ad955f68ebd282fe53
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": "cmisc09zt00f97qddntfsbsge",
"signature": "d65bc77ab129286b6bc6cd4d8a14d3513846ac6e74ccf0ad955f68ebd282fe53",
"contentHash": "18fc3713784e1dabf18bf9b48aa1883f97aa290c6c896b450a273ecce3f16417",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zt00f87qdduo96yza1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08144",
"moleculeId": "jcndtzp7cqxwld7kkb7tltqr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jcndtzp7cqxwld7kkb7tltqr",
"inchikey": "REDVDZRSTIZFLN-UHFFFAOYSA-N",
"smiles": "CCNc1cc2c(cn1)cc(-c1cc(OC)cc(C(=O)NOC)c1)c(=O)n2CC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zt00fa7qdduso3q4lv",
"routeId": "cmisc09zt00f97qddntfsbsge",
"moleculeId": "jcndtzp7cqxwld7kkb7tltqr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312321A1;0231;805570\",\"rsmi\":\"O[C:17]([c:16]1[cH:15][c:12]([O:13][CH3:14])[cH:11][c:10](-[c:9]2[cH:8][c:7]3[cH:6][n:5][c:4]([NH:3][CH2:2][CH3:1])[cH:29][c:28]3[n:25]([CH2:26][CH3:27])[c:23]2=[O:24])[cH:22]1)=[O:18].[NH2:19][O:20][CH3:21]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][NH:3][c:4]1[n:5][cH:6][c:7]2[cH:8][c:9](-[c:10]3[cH:11][c:12]([O:13][CH3:14])[cH:15][c:16]([C:17](=[O:18])[NH:19][O:20][CH3:21])[cH:22]3)[c:23](=[O:24])[n:25]([CH2:26][CH3:27])[c:28]2[cH:29]1\"}",
"molecule": {
"id": "jcndtzp7cqxwld7kkb7tltqr",
"inchikey": "REDVDZRSTIZFLN-UHFFFAOYSA-N",
"smiles": "CCNc1cc2c(cn1)cc(-c1cc(OC)cc(C(=O)NOC)c1)c(=O)n2CC"
},
"children": [
{
"id": "cmisc09zt00fb7qddb1e019tz",
"routeId": "cmisc09zt00f97qddntfsbsge",
"moleculeId": "m0lubsynpggfuhyrkri3vvrp",
"parentId": "cmisc09zt00fa7qdduso3q4lv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312321A1;0229;805569\",\"rsmi\":\"Cl[c:4]1[n:5][cH:6][c:7]2[cH:8][c:9](-[c:10]3[cH:11][c:12]([O:13][CH3:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20]3)[c:21](=[O:22])[n:23]([CH2:24][CH3:25])[c:26]2[cH:27]1.[CH3:1][CH2:2][NH2:3]>COCCO>[CH3:1][CH2:2][NH:3][c:4]1[n:5][cH:6][c:7]2[cH:8][c:9](-[c:10]3[cH:11][c:12]([O:13][CH3:14])[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20]3)[c:21](=[O:22])[n:23]([CH2:24][CH3:25])[c:26]2[cH:27]1\"}",
"molecule": {
"id": "m0lubsynpggfuhyrkri3vvrp",
"inchikey": "JVNACDRXJCVZNY-UHFFFAOYSA-N",
"smiles": "CCNc1cc2c(cn1)cc(-c1cc(OC)cc(C(=O)O)c1)c(=O)n2CC"
},
"children": [
{
"id": "cmisc09zt00fd7qddp0592p2y",
"routeId": "cmisc09zt00f97qddntfsbsge",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc09zt00fb7qddb1e019tz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisc09zu00fe7qdddazo4zqo",
"routeId": "cmisc09zt00f97qddntfsbsge",
"moleculeId": "wzdc7456arxj0z5e70r9qkuu",
"parentId": "cmisc09zt00fb7qddb1e019tz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wzdc7456arxj0z5e70r9qkuu",
"inchikey": "IQSWFAGDNLVBES-UHFFFAOYSA-N",
"smiles": "CCn1c(=O)c(-c2cc(OC)cc(C(=O)O)c2)cc2cnc(Cl)cc21"
},
"children": []
}
]
},
{
"id": "cmisc09zt00fc7qddhq1tnzai",
"routeId": "cmisc09zt00f97qddntfsbsge",
"moleculeId": "exvpt7vdoclnt5381ftn5heu",
"parentId": "cmisc09zt00fa7qdduso3q4lv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "exvpt7vdoclnt5381ftn5heu",
"inchikey": "GMPKIPWJBDOURN-UHFFFAOYSA-N",
"smiles": "CON"
},
"children": []
}
]
}
}