Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[C@H]1CC[C@H](c2ccc(CC(=O)O)cc2)CC1
InChiKey
DHROMRFXWBYCFF-CTYIDZIISA-N
Route Content Hash
92f98c77cf2b00ee6788ab6c307eb04cda75f2495db2442edc4ff0e56f98e033
Route Signature
8d5d438a92d162837dbf3f67badce01af63276a81ef71b88839cdb7c4988337b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ev02wd19ddelxkfi54",
"signature": "8d5d438a92d162837dbf3f67badce01af63276a81ef71b88839cdb7c4988337b",
"contentHash": "92f98c77cf2b00ee6788ab6c307eb04cda75f2495db2442edc4ff0e56f98e033",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00ev02wc19ddq1xb2o78",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00726",
"moleculeId": "ahbj33tz9edfko1j8u0nti91",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ahbj33tz9edfko1j8u0nti91",
"inchikey": "DHROMRFXWBYCFF-CTYIDZIISA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(CC(=O)O)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ew02we19ddy3s5f3t5",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "ahbj33tz9edfko1j8u0nti91",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05200110;;269026\",\"rsmi\":\"C[OH:15].N#[C:13][CH2:12][c:11]1[cH:10][cH:9][c:8]([C@H:7]2[CH2:6][CH2:5][C@H:4]([CH2:3][CH2:2][CH3:1])[CH2:19][CH2:18]2)[cH:17][cH:16]1.[OH2:14]>O.[K+]>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "ahbj33tz9edfko1j8u0nti91",
"inchikey": "DHROMRFXWBYCFF-CTYIDZIISA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(CC(=O)O)cc2)CC1"
},
"children": [
{
"id": "cmisc00ew02wf19dd2ut0xluk",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "sqzzxk7n534kpnew1anerlvk",
"parentId": "cmisc00ew02we19ddy3s5f3t5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05200110;;269025\",\"rsmi\":\"Cl[CH2:12][c:11]1[cH:10][cH:9][c:8]([C@H:7]2[CH2:6][CH2:5][C@H:4]([CH2:3][CH2:2][CH3:1])[CH2:18][CH2:17]2)[cH:16][cH:15]1.[CH:13]#[N:14]>CS(C)=O.O.[Na+]>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][C:13]#[N:14])[cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "sqzzxk7n534kpnew1anerlvk",
"inchikey": "NIJAAKODRUQBOT-KOMQPUFPSA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(CC#N)cc2)CC1"
},
"children": [
{
"id": "cmisc00ex02wi19dd51uq695w",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00ew02wf19dd2ut0xluk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc00ex02wj19ddabcu7946",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "owntbyek0o48bkyfrn2r3pvd",
"parentId": "cmisc00ew02wf19dd2ut0xluk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05200110;;269024\",\"rsmi\":\"O=S(Cl)[Cl:13].O[CH2:12][c:11]1[cH:10][cH:9][c:8]([C@H:7]2[CH2:6][CH2:5][C@H:4]([CH2:3][CH2:2][CH3:1])[CH2:17][CH2:16]2)[cH:15][cH:14]1>>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][Cl:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "owntbyek0o48bkyfrn2r3pvd",
"inchikey": "URVRNMKFCPQSSN-CTYIDZIISA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(CCl)cc2)CC1"
},
"children": [
{
"id": "cmisc00ex02wk19ddq7y7k0a2",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "kfag0sxw9g902i7pc7x85q94",
"parentId": "cmisc00ex02wj19ddabcu7946",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05200110;;269023\",\"rsmi\":\"Cl[C:12]([c:11]1[cH:10][cH:9][c:8]([C@H:7]2[CH2:6][CH2:5][C@H:4]([CH2:3][CH2:2][CH3:1])[CH2:17][CH2:16]2)[cH:15][cH:14]1)=[O:13]>Cc1ccccc1.Cl>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "kfag0sxw9g902i7pc7x85q94",
"inchikey": "ZCSFOVAZLIDVCW-CTYIDZIISA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(CO)cc2)CC1"
},
"children": [
{
"id": "cmisc00ex02wm19ddtcoq4j9o",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "m4to03imm275hm3w1rmflpg1",
"parentId": "cmisc00ex02wk19ddq7y7k0a2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05200110;;269022\",\"rsmi\":\"O=S(Cl)[Cl:14].O[C:12]([c:11]1[cH:10][cH:9][c:8]([C@H:7]2[CH2:6][CH2:5][C@H:4]([CH2:3][CH2:2][CH3:1])[CH2:18][CH2:17]2)[cH:16][cH:15]1)=[O:13]>>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([c:8]2[cH:9][cH:10][c:11]([C:12](=[O:13])[Cl:14])[cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "m4to03imm275hm3w1rmflpg1",
"inchikey": "OEABBNGVFWXEJP-JOCQHMNTSA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(C(=O)Cl)cc2)CC1"
},
"children": [
{
"id": "cmisc00ex02wn19ddeh6f5s8a",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "uetqpkigsb4kttyeuhpk3jdw",
"parentId": "cmisc00ex02wm19ddtcoq4j9o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uetqpkigsb4kttyeuhpk3jdw",
"inchikey": "VACLULPMEXHBMD-JOCQHMNTSA-N",
"smiles": "CCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1"
},
"children": []
},
{
"id": "cmisc00ex02wo19ddwzz27g8x",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00ex02wm19ddtcoq4j9o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ex02wl19ddnp64g53v",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00ex02wj19ddabcu7946",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ew02wg19ddg52uqaz9",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00ew02we19ddy3s5f3t5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc00ew02wh19dd05qfkeq2",
"routeId": "cmisc00ev02wd19ddelxkfi54",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc00ew02we19ddy3s5f3t5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
}