Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12
InChiKey
BBZDYGLGTCPHHQ-UHFFFAOYSA-N
Route Content Hash
5539cd8b3653e91cedaf87ea4af15b5669a384e44eaab7f068558c4585c2c234
Route Signature
987596884bbeb0584c7707cc98e7668151dcaf863cf191d8f337703ca00d9041
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07lp00ac5iddaollqmsw",
"signature": "987596884bbeb0584c7707cc98e7668151dcaf863cf191d8f337703ca00d9041",
"contentHash": "5539cd8b3653e91cedaf87ea4af15b5669a384e44eaab7f068558c4585c2c234",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07lp00ab5iddcf1kq8nw",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07516",
"moleculeId": "okv5d5p977eixph8ag9yz76k",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "okv5d5p977eixph8ag9yz76k",
"inchikey": "BBZDYGLGTCPHHQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07lq00ad5idd9iwymuha",
"routeId": "cmisc07lp00ac5iddaollqmsw",
"moleculeId": "okv5d5p977eixph8ag9yz76k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120316126A1;1150;1311980\",\"rsmi\":\"O[C:25]([c:24]1[cH:23][cH:22][c:20]([CH3:21])[c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:39][cH:38]2)[cH:37]1)=[O:26].[NH2:27][C:28]1([c:29]2[n:30][cH:31][c:32]([CH3:33])[o:34]2)[CH2:35][CH2:36]1>CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[c:20]([CH3:21])[cH:22][cH:23][c:24]([C:25](=[O:26])[NH:27][C:28]3([c:29]4[n:30][cH:31][c:32]([CH3:33])[o:34]4)[CH2:35][CH2:36]3)[cH:37]1)[cH:38][cH:39]2\"}",
"molecule": {
"id": "okv5d5p977eixph8ag9yz76k",
"inchikey": "BBZDYGLGTCPHHQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)o5)CC4)ccc3C)cc12"
},
"children": [
{
"id": "cmisc07lq00ae5iddbbli150n",
"routeId": "cmisc07lp00ac5iddaollqmsw",
"moleculeId": "hwo6l1zx1149cilyxn42ma3a",
"parentId": "cmisc07lq00ad5idd9iwymuha",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120316126A1;0530;1311925\",\"rsmi\":\"C[O:27][C:25]([c:24]1[cH:23][cH:22][c:20]([CH3:21])[c:19](-[c:18]2[cH:17][c:16]3[c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:6](-[c:7]4[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]4)[o:14][c:15]3[cH:30][cH:29]2)[cH:28]1)=[O:26]>C1CCOC1.CO.[Na+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18](-[c:19]1[c:20]([CH3:21])[cH:22][cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28]1)[cH:29][cH:30]2\"}",
"molecule": {
"id": "hwo6l1zx1149cilyxn42ma3a",
"inchikey": "CCDUGSFHJUWUPF-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)O)ccc3C)cc12"
},
"children": [
{
"id": "cmisc07lq00ag5idd9nvscfip",
"routeId": "cmisc07lp00ac5iddaollqmsw",
"moleculeId": "i7w86lhtedmn9p1hkatao3bk",
"parentId": "cmisc07lq00ae5iddbbli150n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i7w86lhtedmn9p1hkatao3bk",
"inchikey": "XUIOBHYIJWLBML-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)OC)ccc3C)cc12"
},
"children": []
}
]
},
{
"id": "cmisc07lq00af5iddragggdrk",
"routeId": "cmisc07lp00ac5iddaollqmsw",
"moleculeId": "lln3amcnxajqhzrclx1zpjjz",
"parentId": "cmisc07lq00ad5idd9iwymuha",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120316126A1;1047;1311973\",\"rsmi\":\"Br[Mg][CH2:8][CH3:9].[CH3:1][c:2]1[cH:3][n:4][c:5]([C:6]#[N:7])[o:10]1>C1CCOC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.FB(F)F.[Na+].O.[Ti+4]>[CH3:1][c:2]1[cH:3][n:4][c:5]([C:6]2([NH2:7])[CH2:8][CH2:9]2)[o:10]1\"}",
"molecule": {
"id": "lln3amcnxajqhzrclx1zpjjz",
"inchikey": "UIJJNOYJCVUDLX-UHFFFAOYSA-N",
"smiles": "Cc1cnc(C2(N)CC2)o1"
},
"children": [
{
"id": "cmisc07lq00ah5iddokslowjc",
"routeId": "cmisc07lp00ac5iddaollqmsw",
"moleculeId": "eg5mfzti5kntx75odg6yn918",
"parentId": "cmisc07lq00af5iddragggdrk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eg5mfzti5kntx75odg6yn918",
"inchikey": "TWTWFMUQSOFTRN-UHFFFAOYSA-M",
"smiles": "C[CH2][Mg][Br]"
},
"children": []
},
{
"id": "cmisc07lq00ai5idd332qt405",
"routeId": "cmisc07lp00ac5iddaollqmsw",
"moleculeId": "pbw72b25ydefi6g2pq6z81or",
"parentId": "cmisc07lq00af5iddragggdrk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pbw72b25ydefi6g2pq6z81or",
"inchikey": "OFYFJUOJQJZEFF-UHFFFAOYSA-N",
"smiles": "Cc1cnc(C#N)o1"
},
"children": []
}
]
}
]
}
}