Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1
InChiKey
MDVCHLUMBDXWFR-UHFFFAOYSA-N
Route Content Hash
4e5a424a7ef2934f90a70fb9c87bfb5a7ca678b3a77308e19969f75df48f38b6
Route Signature
67c2e323aa371d6b1dd756ab7f9bc90d2574f1467f25ef6fb80e167fe3cb3e5a
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc001j01fx19ddxugeyn3a",
"signature": "67c2e323aa371d6b1dd756ab7f9bc90d2574f1467f25ef6fb80e167fe3cb3e5a",
"contentHash": "4e5a424a7ef2934f90a70fb9c87bfb5a7ca678b3a77308e19969f75df48f38b6",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxk00wia8ddyfk92q8w",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02675",
"moleculeId": "iwz9nb5d4ix5uoszjgbvo71w",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iwz9nb5d4ix5uoszjgbvo71w",
"inchikey": "MDVCHLUMBDXWFR-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001k01fy19ddvgybn7gv",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "iwz9nb5d4ix5uoszjgbvo71w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04472412;;123456\",\"rsmi\":\"Br[CH2:16][C:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1.[NH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][N:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1\"}",
"molecule": {
"id": "iwz9nb5d4ix5uoszjgbvo71w",
"inchikey": "MDVCHLUMBDXWFR-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CN1CCCC1"
},
"children": [
{
"id": "cmisc001k01fz19dd3xe4wgbs",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc001k01fy19ddvgybn7gv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc001k01g019ddzdmtmjr6",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "inx06g9tn9djt240lfshnb24",
"parentId": "cmisc001k01fy19ddvgybn7gv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04472412;;123455\",\"rsmi\":\"BrP(Br)[Br:17].O[CH2:16][C:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1>ClC(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][Br:17]\"}",
"molecule": {
"id": "inx06g9tn9djt240lfshnb24",
"inchikey": "OOSZHNGKRXOOJE-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CBr"
},
"children": [
{
"id": "cmisc001k01g119ddcel5vf93",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc001k01g019ddzdmtmjr6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc001k01g219ddmuplx9o2",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "hmkvhnr8bd13sqrranqznhao",
"parentId": "cmisc001k01g019ddzdmtmjr6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04472412;;123454\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH:16]=[O:17]>CO.B.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6](=[CH:7][c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[CH2:16][OH:17]\"}",
"molecule": {
"id": "hmkvhnr8bd13sqrranqznhao",
"inchikey": "LZFGQSIVBSHZAC-UHFFFAOYSA-N",
"smiles": "CCCCCC(=Cc1ccc(Cl)cc1Cl)CO"
},
"children": [
{
"id": "cmisc001k01g319ddltu2vu0l",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "ewl8ycpayftn2mppmsiholv1",
"parentId": "cmisc001k01g219ddmuplx9o2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04472412;;123453\",\"rsmi\":\"O=[CH:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH:7]=[O:8]>CC(=O)O.CO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]([CH:7]=[O:8])=[CH:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "ewl8ycpayftn2mppmsiholv1",
"inchikey": "FWPYVCOXHUHTHM-UHFFFAOYSA-N",
"smiles": "CCCCCC(C=O)=Cc1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc001k01g419dddulqv0tf",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "dnlsoh6p4gcqm3yspwr5vaq7",
"parentId": "cmisc001k01g319ddltu2vu0l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dnlsoh6p4gcqm3yspwr5vaq7",
"inchikey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N",
"smiles": "CCCCCCC=O"
},
"children": []
},
{
"id": "cmisc001l01g519ddbz2e481k",
"routeId": "cmisc001j01fx19ddxugeyn3a",
"moleculeId": "dpb3u7pqtoc7s1ycw9r7dqiq",
"parentId": "cmisc001k01g319ddltu2vu0l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dpb3u7pqtoc7s1ycw9r7dqiq",
"inchikey": "YSFBEAASFUWWHU-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}