Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1
InChiKey
ZQYHILSCFABYEV-UHFFFAOYSA-N
Route Content Hash
d5cce37d21bde892aaf1ae55cde767935edc8830b9634893e2d6d7d1da84c23f
Route Signature
6bc11ead2306e878c3592c82816806eb2442e2f54c2b0f5cb7ca75606e2be48c
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": "cmisc0aau01ij7qddc76d2dif",
"signature": "6bc11ead2306e878c3592c82816806eb2442e2f54c2b0f5cb7ca75606e2be48c",
"contentHash": "d5cce37d21bde892aaf1ae55cde767935edc8830b9634893e2d6d7d1da84c23f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aau01ii7qddse6xikk6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03475",
"moleculeId": "ernulscicsk7fws2i4gey017",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ernulscicsk7fws2i4gey017",
"inchikey": "ZQYHILSCFABYEV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aav01ik7qddrec114b8",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "ernulscicsk7fws2i4gey017",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127544;;486082\",\"rsmi\":\"O[CH2:28][CH2:29][OH:30].[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]=[O:27])[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]32)[cH:37][cH:38]1>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]3[O:27][CH2:28][CH2:29][O:30]3)[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]32)[cH:37][cH:38]1\"}",
"molecule": {
"id": "ernulscicsk7fws2i4gey017",
"inchikey": "ZQYHILSCFABYEV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC3OCCO3)c3ccccc32)cc1"
},
"children": [
{
"id": "cmisc0aav01il7qdd10qemiak",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "jhba61yztvauffhfglr0knmw",
"parentId": "cmisc0aav01ik7qddrec114b8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127544;;486081\",\"rsmi\":\"CCO[CH:26]([CH2:25][N:24]1[C:22](=[O:23])[C:10]([CH2:9][C:7]([NH:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:35][cH:34]2)=[O:8])([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]2)[c:33]2[c:28]1[cH:29][cH:30][cH:31][cH:32]2)[O:27]CC>CC(C)=O.Cl.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][C:10]2([NH:11][C:12](=[O:13])[NH:14][c:15]3[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]3)[C:22](=[O:23])[N:24]([CH2:25][CH:26]=[O:27])[c:28]3[cH:29][cH:30][cH:31][cH:32][c:33]32)[cH:34][cH:35]1\"}",
"molecule": {
"id": "jhba61yztvauffhfglr0knmw",
"inchikey": "LKJUFEITHSFFGR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)CC2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC=O)c3ccccc32)cc1"
},
"children": [
{
"id": "cmisc0aav01in7qdd1ssxjof2",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "knc3p7gog5vucrpx4pigvapx",
"parentId": "cmisc0aav01il7qdd10qemiak",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127544;;486090\",\"rsmi\":\"O[C:11]([CH2:10][C:9]1([NH:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]2)[C:7](=[O:8])[N:6]([CH2:5][CH:4]([O:3][CH2:2][CH3:1])[O:38][CH2:39][CH3:40])[c:37]2[c:32]1[cH:33][cH:34][cH:35][cH:36]2)=[O:12].[NH2:13][c:14]1[cH:15][cH:16][c:17]([CH3:18])[cH:19][cH:20]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:7](=[O:8])[C:9]([CH2:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][cH:16][c:17]([CH3:18])[cH:19][cH:20]2)([NH:21][C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH3:29])[cH:30][cH:31]2)[c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]21)[O:38][CH2:39][CH3:40]\"}",
"molecule": {
"id": "knc3p7gog5vucrpx4pigvapx",
"inchikey": "KOLPMNSDISYEBU-UHFFFAOYSA-N",
"smiles": "CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC"
},
"children": [
{
"id": "cmisc0aav01io7qdd45sgb5ly",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "zu84o1n59d5md05gw9siwxmk",
"parentId": "cmisc0aav01in7qdd1ssxjof2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06127544;;486084\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][C:9]1([NH:14][C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[C:7](=[O:8])[N:6]([CH2:5][CH:4]([O:3][CH2:2][CH3:1])[O:31][CH2:32][CH3:33])[c:30]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2)=[O:12]>CO.[K+].O>[CH3:1][CH2:2][O:3][CH:4]([CH2:5][N:6]1[C:7](=[O:8])[C:9]([CH2:10][C:11](=[O:12])[OH:13])([NH:14][C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21)[O:31][CH2:32][CH3:33]\"}",
"molecule": {
"id": "zu84o1n59d5md05gw9siwxmk",
"inchikey": "WBCDXSYIOZCQCR-UHFFFAOYSA-N",
"smiles": "CCOC(CN1C(=O)C(CC(=O)O)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC"
},
"children": [
{
"id": "cmisc0aaw01iq7qdd4tth9hxe",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "uxwkloiondk0cion5cm9om2t",
"parentId": "cmisc0aav01io7qdd45sgb5ly",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uxwkloiondk0cion5cm9om2t",
"inchikey": "QVVYUGPIARNCSE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(NC(=O)Nc2ccc(C)cc2)C(=O)N(CC(OCC)OCC)c2ccccc21"
},
"children": []
}
]
},
{
"id": "cmisc0aaw01ip7qdd5fil2gxu",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "anqjuzxm7s0lawefkczyo5g2",
"parentId": "cmisc0aav01in7qdd1ssxjof2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "anqjuzxm7s0lawefkczyo5g2",
"inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aav01im7qdd1qnspq7i",
"routeId": "cmisc0aau01ij7qddc76d2dif",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc0aav01ik7qddrec114b8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
}