Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCc4cc(C(=O)O)ccc43)s2)c1
InChiKey
AYTXEKRLUZLIRO-UHFFFAOYSA-N
Route Content Hash
aef4f4705a5aaca63af6beb516abf7d236c8610197692d16f5c72f2891c43142
Route Signature
8493d0779bc889c2f2acb467fa702fbeabd0c9575df872923c134078709b1ab9
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9801cm7qddtohqldss",
"signature": "8493d0779bc889c2f2acb467fa702fbeabd0c9575df872923c134078709b1ab9",
"contentHash": "aef4f4705a5aaca63af6beb516abf7d236c8610197692d16f5c72f2891c43142",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9801cl7qddves2p82l",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02375",
"moleculeId": "is1jav9y8mw34xq62tt7nvdl",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "is1jav9y8mw34xq62tt7nvdl",
"inchikey": "AYTXEKRLUZLIRO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCc4cc(C(=O)O)ccc43)s2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9901cn7qdd1hx0wy9q",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "is1jav9y8mw34xq62tt7nvdl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323440A1;0653;1604458\",\"rsmi\":\"C[O:18][C:16]([c:15]1[cH:14][c:13]2[c:21]([cH:20][cH:19]1)[C:9]([c:8]1[n:7][cH:6][c:5](-[c:4]3[cH:3][c:2]([CH3:1])[cH:36][c:24]([NH:25][c:26]4[n:27][cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35]4)[n:23]3)[s:22]1)([OH:10])[CH2:11][CH2:12]2)=[O:17]>C1CCOC1.CO.O.[K+].O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][n:7][c:8]([C:9]3([OH:10])[CH2:11][CH2:12][c:13]4[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20][c:21]43)[s:22]2)[n:23][c:24]([NH:25][c:26]2[n:27][cH:28][cH:29][c:30]([C:31]([F:32])([F:33])[F:34])[cH:35]2)[cH:36]1\"}",
"molecule": {
"id": "is1jav9y8mw34xq62tt7nvdl",
"inchikey": "AYTXEKRLUZLIRO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCc4cc(C(=O)O)ccc43)s2)c1"
},
"children": [
{
"id": "cmisc0a9901co7qddpdwx0jv6",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "ujp3rq6afmd36ueu42af0uig",
"parentId": "cmisc0a9901cn7qdd1hx0wy9q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323440A1;0651;1604457\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][CH2:12][C:13]2=[O:14].[cH:15]1[n:16][cH:17][c:18](-[c:19]2[n:20][c:21]([NH:22][c:23]3[n:24][cH:25][cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32]3)[cH:33][c:34]([CH3:35])[cH:36]2)[s:37]1>C1CCOC1.CC(C)NC(C)C.[Li+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[CH2:11][CH2:12][C:13]2([OH:14])[c:15]1[n:16][cH:17][c:18](-[c:19]2[n:20][c:21]([NH:22][c:23]3[n:24][cH:25][cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32]3)[cH:33][c:34]([CH3:35])[cH:36]2)[s:37]1\"}",
"molecule": {
"id": "ujp3rq6afmd36ueu42af0uig",
"inchikey": "POSCJFQJRRZETF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)CCC2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1"
},
"children": [
{
"id": "cmisc0a9901cp7qddg8s008wt",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "ynarjcvbvdsruakcj5yf6v4l",
"parentId": "cmisc0a9901co7qddpdwx0jv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynarjcvbvdsruakcj5yf6v4l",
"inchikey": "YYKBHCRUMAMBPY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)CCC2=O"
},
"children": []
},
{
"id": "cmisc0a9901cq7qdd0o5imhde",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "juyths4dolggfv15h2b94o1h",
"parentId": "cmisc0a9901co7qddpdwx0jv6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323440A1;0511;1604432\",\"rsmi\":\"Br[c:17]1[n:16][c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]2)[cH:3][c:2]([CH3:1])[cH:23]1.[cH:18]1[cH:19][n:20][cH:21][s:22]1>C=CC.C=CC.CC(=O)N(C)C.CC(C)(C)C(=O)O.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cl[Pd+].Cl[Pd+].O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]2)[n:16][c:17](-[c:18]2[cH:19][n:20][cH:21][s:22]2)[cH:23]1\"}",
"molecule": {
"id": "juyths4dolggfv15h2b94o1h",
"inchikey": "WFRKJXXQHKZGRD-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cncs2)c1"
},
"children": [
{
"id": "cmisc0a9a01cr7qddh0ihlck1",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "pa05byhch6tm3put9cgjx1s1",
"parentId": "cmisc0a9901cq7qdd0o5imhde",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140323440A1;0509;1604431\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[cH:19][c:17]([Br:18])[n:16]1.[NH2:5][c:6]1[n:7][cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]1>C1COCCO1.CC(C)(C)O.Cl[Pd]Cl.N#N.[Fe+2].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]2)[n:16][c:17]([Br:18])[cH:19]1\"}",
"molecule": {
"id": "pa05byhch6tm3put9cgjx1s1",
"inchikey": "CHUJHHQJUKDECG-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(Nc2cc(C(F)(F)F)ccn2)c1"
},
"children": [
{
"id": "cmisc0a9a01ct7qddejsuw71n",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "mfo17zx1h4dps36o2l0ffw7i",
"parentId": "cmisc0a9a01cr7qddh0ihlck1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mfo17zx1h4dps36o2l0ffw7i",
"inchikey": "OHBIPNNTWKNAGC-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(Br)c1"
},
"children": []
},
{
"id": "cmisc0a9a01cu7qdd1yfw9gmw",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "j30vxaxt0695a5afzyx11qy6",
"parentId": "cmisc0a9a01cr7qddh0ihlck1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j30vxaxt0695a5afzyx11qy6",
"inchikey": "RWGBXAQMUBGGKQ-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ccn1"
},
"children": []
}
]
},
{
"id": "cmisc0a9a01cs7qddvgvd7j18",
"routeId": "cmisc0a9801cm7qddtohqldss",
"moleculeId": "ja5mq3nwbqwnkig029d6snaj",
"parentId": "cmisc0a9901cq7qdd0o5imhde",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ja5mq3nwbqwnkig029d6snaj",
"inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N",
"smiles": "c1cscn1"
},
"children": []
}
]
}
]
}
]
}
}