Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(C(=O)COC(=O)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1Cl
InChiKey
KKGGOWMIJFBNMD-UHFFFAOYSA-N
Route Content Hash
7287c7e578a5b21f8ded7d13318a0224a51d7908ff1a7e0efa5e295c6ebc3a3e
Route Signature
8bfd921a516e27b885c4e0212d03eb03fe20ccdb387dca444853718cee6bf52d
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwug00mwzfdd9ro38paz",
"signature": "8bfd921a516e27b885c4e0212d03eb03fe20ccdb387dca444853718cee6bf52d",
"contentHash": "7287c7e578a5b21f8ded7d13318a0224a51d7908ff1a7e0efa5e295c6ebc3a3e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwug00mvzfddtcxkuzve",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-07078",
"moleculeId": "e1urlnm9a2uz713uhoxalucp",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "e1urlnm9a2uz713uhoxalucp",
"inchikey": "KKGGOWMIJFBNMD-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)COC(=O)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwug00mxzfddxb5i9by6",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "e1urlnm9a2uz713uhoxalucp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344467A1;0429;1794783\",\"rsmi\":\"Br[CH2:10][C:8]([c:7]1[cH:6][c:4]([Cl:5])[c:3]([O:2][CH3:1])[cH:34][cH:33]1)=[O:9].[OH:11][C:12](=[O:13])[CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[n:22][c:23]3[cH:24][cH:25][cH:26][cH:27][c:28]3[cH:29][cH:30]2)[cH:31][cH:32]1>CC#N.CCN(CC)CC>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][O:11][C:12](=[O:13])[CH2:14][c:15]2[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]3[n:22][c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[cH:29][cH:30]3)[cH:31][cH:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "e1urlnm9a2uz713uhoxalucp",
"inchikey": "KKGGOWMIJFBNMD-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)COC(=O)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1Cl"
},
"children": [
{
"id": "cmisbzwuh00myzfdda6cu2mdn",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "xehsjqls1oiqye4kr92pxyp0",
"parentId": "cmisbzwug00mxzfddxb5i9by6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344467A1;0427;1794782\",\"rsmi\":\"Br[Br:11].[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]([C:8](=[O:9])[CH3:10])[cH:12][cH:13]1>CO>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][Br:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "xehsjqls1oiqye4kr92pxyp0",
"inchikey": "OIMMLGVIZOHKSH-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)CBr)cc1Cl"
},
"children": [
{
"id": "cmisbzwuh00n0zfddmlbuuzl9",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzwuh00myzfdda6cu2mdn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisbzwuh00n1zfdd6hlybzxa",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "rkh5he99g5t97brgs22wz2q9",
"parentId": "cmisbzwuh00myzfdda6cu2mdn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rkh5he99g5t97brgs22wz2q9",
"inchikey": "QILWOKAXHOAFOF-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)=O)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisbzwuh00mzzfddm05v44an",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "k9rrm1v4np2nq3l1yu1aq2y2",
"parentId": "cmisbzwug00mxzfddxb5i9by6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344467A1;0362;1794752\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][c:11]2[n:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[cH:19][cH:20]2)[cH:21][cH:22]1>CO.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:8]([O:9][CH2:10][c:11]2[n:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "k9rrm1v4np2nq3l1yu1aq2y2",
"inchikey": "MYPFKEGUMKPGDR-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(OCc2ccc3ccccc3n2)cc1"
},
"children": [
{
"id": "cmisbzwuh00n2zfddjne05w12",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "kqvhfvk2thrp5u73yrwmlmvp",
"parentId": "cmisbzwuh00mzzfddm05v44an",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344467A1;0360;1794751\",\"rsmi\":\"Cl[CH2:12][c:13]1[n:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:23][cH:24]1>CC#N.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][c:13]2[n:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "kqvhfvk2thrp5u73yrwmlmvp",
"inchikey": "GXXWKRXZSYAXNX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1"
},
"children": [
{
"id": "cmisbzwuh00n3zfddiz207y0u",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "dd01hzgo3fyzfqqmrbs4xbyc",
"parentId": "cmisbzwuh00n2zfddjne05w12",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dd01hzgo3fyzfqqmrbs4xbyc",
"inchikey": "HYUPPKVFCGIMDB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisbzwuh00n4zfddhql4tp1e",
"routeId": "cmisbzwug00mwzfdd9ro38paz",
"moleculeId": "hjgbbyvfq94s9oo9pdz5vfwq",
"parentId": "cmisbzwuh00n2zfddjne05w12",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hjgbbyvfq94s9oo9pdz5vfwq",
"inchikey": "DDEAEWMDOSXKBX-UHFFFAOYSA-N",
"smiles": "ClCc1ccc2ccccc2n1"
},
"children": []
}
]
}
]
}
]
}
}