Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCOCCOCCN
InChiKey
UWGKBPIURBIGKJ-UHFFFAOYSA-N
Route Content Hash
37bae244d67f8f22015b15fbcfd3c22933cd8f692b744dfa103e1ba5a7df6bf5
Route Signature
ce5dbceecb2bc059314601dc989386ddf53fd6b4e4f4d7fda01b12c279e5ec3e
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": "cmisbzzww00yo19dd75ughyc2",
"signature": "ce5dbceecb2bc059314601dc989386ddf53fd6b4e4f4d7fda01b12c279e5ec3e",
"contentHash": "37bae244d67f8f22015b15fbcfd3c22933cd8f692b744dfa103e1ba5a7df6bf5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzww00yn19ddq41hmct9",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02507",
"moleculeId": "cx1f1gqhibzxmy9cdlixzw3n",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cx1f1gqhibzxmy9cdlixzw3n",
"inchikey": "UWGKBPIURBIGKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCN"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzwx00yp19ddx3c6blff",
"routeId": "cmisbzzww00yo19dd75ughyc2",
"moleculeId": "cx1f1gqhibzxmy9cdlixzw3n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022642A1;0481;1825518\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1]>C1COCCO1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH2:13]\"}",
"molecule": {
"id": "cx1f1gqhibzxmy9cdlixzw3n",
"inchikey": "UWGKBPIURBIGKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCN"
},
"children": [
{
"id": "cmisbzzwx00yq19dd2qy8jiub",
"routeId": "cmisbzzww00yo19dd75ughyc2",
"moleculeId": "rqjyafrqh8rejhs4n3gyz3hr",
"parentId": "cmisbzzwx00yp19ddx3c6blff",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022642A1;0479;1825517\",\"rsmi\":\"I[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]\"}",
"molecule": {
"id": "rqjyafrqh8rejhs4n3gyz3hr",
"inchikey": "ZFHHUYLCTIBKHC-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzzwx00yr19ddv8x8d6hm",
"routeId": "cmisbzzww00yo19dd75ughyc2",
"moleculeId": "gr9uj8wpemkv111gdisjttz4",
"parentId": "cmisbzzwx00yq19dd2qy8jiub",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022642A1;0458;1825512\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]\"}",
"molecule": {
"id": "gr9uj8wpemkv111gdisjttz4",
"inchikey": "KSFVNEXYCULLEJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCO"
},
"children": [
{
"id": "cmisbzzwx00yt19ddhobtwdcq",
"routeId": "cmisbzzww00yo19dd75ughyc2",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzzwx00yr19ddv8x8d6hm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzzwx00yu19ddcg85em84",
"routeId": "cmisbzzww00yo19dd75ughyc2",
"moleculeId": "aj62wtmn8p0vk20k3v1486l4",
"parentId": "cmisbzzwx00yr19ddv8x8d6hm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aj62wtmn8p0vk20k3v1486l4",
"inchikey": "GIAFURWZWWWBQT-UHFFFAOYSA-N",
"smiles": "NCCOCCO"
},
"children": []
}
]
},
{
"id": "cmisbzzwx00ys19ddgrq0mzqj",
"routeId": "cmisbzzww00yo19dd75ughyc2",
"moleculeId": "h3f01xqkgl2ysuqyiioo376e",
"parentId": "cmisbzzwx00yq19dd2qy8jiub",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h3f01xqkgl2ysuqyiioo376e",
"inchikey": "ANOOTOPTCJRUPK-UHFFFAOYSA-N",
"smiles": "CCCCCCI"
},
"children": []
}
]
}
]
}
}