Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(Oc1ccc(OC(F)(F)F)cc1)C(=O)N1CC(=O)Nc2ccc(C)nc21
InChiKey
PBTQEXCOQTYRJS-UHFFFAOYSA-N
Route Content Hash
64d8773980b8d6414ad3a73f90c92545c81a3940a1451c6e4b11204c3baff4f7
Route Signature
96b981e00efa9cfae21ae4a9220c6db389fa3775304456d6273837709f635801
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": "cmisc07s400wu5iddhrlvhpee",
"signature": "96b981e00efa9cfae21ae4a9220c6db389fa3775304456d6273837709f635801",
"contentHash": "64d8773980b8d6414ad3a73f90c92545c81a3940a1451c6e4b11204c3baff4f7",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07s400wt5iddkhx45i4d",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07765",
"moleculeId": "f1wzvx2gxltoyryyfq4loiez",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "f1wzvx2gxltoyryyfq4loiez",
"inchikey": "PBTQEXCOQTYRJS-UHFFFAOYSA-N",
"smiles": "CCC(Oc1ccc(OC(F)(F)F)cc1)C(=O)N1CC(=O)Nc2ccc(C)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07s500wv5iddqdvge49f",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "f1wzvx2gxltoyryyfq4loiez",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150158863A1;0668;1702583\",\"rsmi\":\"O[C:16]([CH:3]([CH2:2][CH3:1])[O:4][c:5]1[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1)=[O:17].[NH:18]1[CH2:19][C:20](=[O:21])[NH:22][c:23]2[c:24]1[n:25][c:26]([CH3:27])[cH:28][cH:29]2>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O.On1nnc2ccccc21>[CH3:1][CH2:2][CH:3]([O:4][c:5]1[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1)[C:16](=[O:17])[N:18]1[CH2:19][C:20](=[O:21])[NH:22][c:23]2[c:24]1[n:25][c:26]([CH3:27])[cH:28][cH:29]2\"}",
"molecule": {
"id": "f1wzvx2gxltoyryyfq4loiez",
"inchikey": "PBTQEXCOQTYRJS-UHFFFAOYSA-N",
"smiles": "CCC(Oc1ccc(OC(F)(F)F)cc1)C(=O)N1CC(=O)Nc2ccc(C)nc21"
},
"children": [
{
"id": "cmisc07s500ww5idd0u9g6t7m",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "tmzeidqv3o086xywpijvaqc1",
"parentId": "cmisc07s500wv5iddqdvge49f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150158863A1;0645;1702573\",\"rsmi\":\"CC[O:18][C:16]([CH:3]([CH2:2][CH3:1])[O:4][c:5]1[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1)=[O:17]>CO.O.[Li+].O>[CH3:1][CH2:2][CH:3]([O:4][c:5]1[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1)[C:16](=[O:17])[OH:18]\"}",
"molecule": {
"id": "tmzeidqv3o086xywpijvaqc1",
"inchikey": "APUHBYAHXXSBFK-UHFFFAOYSA-N",
"smiles": "CCC(Oc1ccc(OC(F)(F)F)cc1)C(=O)O"
},
"children": [
{
"id": "cmisc07s500wy5iddzxdiklry",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "t1pxkjy4vg3b1l5pr75gcq1v",
"parentId": "cmisc07s500ww5idd0u9g6t7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150158863A1;0643;1702572\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH3:8].[OH:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH3:8])[O:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "t1pxkjy4vg3b1l5pr75gcq1v",
"inchikey": "LYABHUBCCACPRR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC)Oc1ccc(OC(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc07s600x05idd1fw2k7n8",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "bqq0bin4uvut30w8rmtqhpif",
"parentId": "cmisc07s500wy5iddzxdiklry",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bqq0bin4uvut30w8rmtqhpif",
"inchikey": "XIMFCGSNSKXPBO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Br)CC"
},
"children": []
},
{
"id": "cmisc07s600x15iddszphbdz5",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "k54eldr3dn04fpf8ue2p1pc4",
"parentId": "cmisc07s500wy5iddzxdiklry",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k54eldr3dn04fpf8ue2p1pc4",
"inchikey": "WDRJNKMAZMEYOF-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07s500wx5iddjydj890i",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "hpri7kqliro05huy788k0dyy",
"parentId": "cmisc07s500wv5iddqdvge49f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150158863A1;0666;1702582\",\"rsmi\":\"CO[C:9](=[O:10])[CH2:11][NH:12][c:4]1[n:3][c:2]([CH3:1])[cH:7][cH:6][c:5]1[N+:8](=O)[O-]>C.CCO.[Pd]>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:10])[CH2:11][NH:12]2\"}",
"molecule": {
"id": "hpri7kqliro05huy788k0dyy",
"inchikey": "UKTYMXRERGTZAV-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(n1)NCC(=O)N2"
},
"children": [
{
"id": "cmisc07s600wz5idddlno0chc",
"routeId": "cmisc07s400wu5iddhrlvhpee",
"moleculeId": "we7ruynu0f9z2o10v1ri3t9r",
"parentId": "cmisc07s500wx5iddjydj890i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "we7ruynu0f9z2o10v1ri3t9r",
"inchikey": "ZSTDJRYXYBLLML-UHFFFAOYSA-N",
"smiles": "COC(=O)CNc1nc(C)ccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
}