Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1
InChiKey
KAJRRQCVJBZDFA-INIZCTEOSA-N
Route Content Hash
aa9a5029ab085628fa65f0987c1047f62c6fe2952833f7126283b292cb14325c
Route Signature
6f0b49c85287df79d42f113c5aa05952af7278f1df29c59b16c98b12499db6b9
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": "cmisbzzsj00im19dd9ve8yqu5",
"signature": "6f0b49c85287df79d42f113c5aa05952af7278f1df29c59b16c98b12499db6b9",
"contentHash": "aa9a5029ab085628fa65f0987c1047f62c6fe2952833f7126283b292cb14325c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzsj00il19ddbn7ntrfb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04759",
"moleculeId": "uktpx9r9c0jwrk3hirrbihvn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uktpx9r9c0jwrk3hirrbihvn",
"inchikey": "KAJRRQCVJBZDFA-INIZCTEOSA-N",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzsj00in19ddz9bp378g",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "uktpx9r9c0jwrk3hirrbihvn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275069A1;0759;630289\",\"rsmi\":\"O=[CH:15][c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH2:8][CH2:7][N:6]2[CH2:5][CH2:4][CH2:3][C@H:2]([CH3:1])[CH2:30]2)[cH:29][cH:28]1.O[C:24]([c:18]1[c:17]([NH2:16])[cH:23][c:21]([Br:22])[cH:20][n:19]1)=[O:25].[NH2:26][CH3:27]>>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7][CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][c:17]4[c:18]([n:19][cH:20][c:21]([Br:22])[cH:23]4)[c:24](=[O:25])[n:26]3[CH3:27])[cH:28][cH:29]2)[CH2:30]1\"}",
"molecule": {
"id": "uktpx9r9c0jwrk3hirrbihvn",
"inchikey": "KAJRRQCVJBZDFA-INIZCTEOSA-N",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1"
},
"children": [
{
"id": "cmisbzzsk00io19dd9cly65wd",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzzsj00in19ddz9bp378g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisbzzsk00ip19dd2sick19n",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "jfw8h1sxt6fu6b4g04jkvhec",
"parentId": "cmisbzzsj00in19ddz9bp378g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080275069A1;0886;630339\",\"rsmi\":\"Cl[CH2:7][CH2:8][CH2:9]Br.[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][NH:6][CH2:19]1.[OH:10][c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1>>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7][CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]2)[CH2:19]1\"}",
"molecule": {
"id": "jfw8h1sxt6fu6b4g04jkvhec",
"inchikey": "HMFBUSMMRGDVNG-AWEZNQCLSA-N",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(C=O)cc2)C1"
},
"children": [
{
"id": "cmisbzzsk00ir19ddshpfh4jf",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "fqwfsj6cf0i36nq6d3dmyitl",
"parentId": "cmisbzzsk00ip19dd2sick19n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqwfsj6cf0i36nq6d3dmyitl",
"inchikey": "JEGMWWXJUXDNJN-LURJTMIESA-N",
"smiles": "C[C@H]1CCCNC1"
},
"children": []
},
{
"id": "cmisbzzsk00is19ddw3l19okn",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "wipmi8v2tqkl5hy3sshe5vyd",
"parentId": "cmisbzzsk00ip19dd2sick19n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wipmi8v2tqkl5hy3sshe5vyd",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"children": []
},
{
"id": "cmisbzzsk00it19dd03q3i6zi",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "mbtgobzykl39hmmfq44c172v",
"parentId": "cmisbzzsk00ip19dd2sick19n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbtgobzykl39hmmfq44c172v",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzzsk00iq19dd13q6rmts",
"routeId": "cmisbzzsj00im19dd9ve8yqu5",
"moleculeId": "h4pdnzytlkzfir2tta4kutke",
"parentId": "cmisbzzsj00in19ddz9bp378g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h4pdnzytlkzfir2tta4kutke",
"inchikey": "GXXIHPZAIYKHGG-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)cnc1C(=O)O"
},
"children": []
}
]
}
}