Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1
InChiKey
VUGNEZBUJIAOSE-UHFFFAOYSA-N
Route Signature
77e99426a2404b53f6df7cf19fddd02ecb122c3f956e04fb4eb5db8fd7d4d1e3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_11644e8dd9e72655859857e6",
"signature": "77e99426a2404b53f6df7cf19fddd02ecb122c3f956e04fb4eb5db8fd7d4d1e3",
"contentHash": "97f147252f6d81c30b959a7f2f2e150af180d534978206d8a8858859a490fc28",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c1092ae02dddb60866dab4b5",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04454",
"moleculeId": "sa_e427b2d90bba06de250cf4f2",
"smiles": "O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e427b2d90bba06de250cf4f2",
"inchikey": "VUGNEZBUJIAOSE-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7316",
"routeId": "sa_11644e8dd9e72655859857e6",
"moleculeId": "sa_e427b2d90bba06de250cf4f2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e427b2d90bba06de250cf4f2",
"inchikey": "VUGNEZBUJIAOSE-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1"
},
"smiles": "O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1",
"reactionStepId": "sa_50ee41ee4cd5f21753fdf7f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062348A1;0445;676001\",\"rsmi\":\"C1C[O:1][CH:2]([c:3]2[cH:4][c:5]3[c:6]([cH:7][cH:8]2)[o:9][c:10]([CH2:11][c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[cH:19]3)O1>BrC(Br)(Br)Br.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]([CH2:11][c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[cH:19]2\"},\"mapped_reaction_smiles\":\"C1C[O:1][CH:2]([c:3]2[cH:4][c:5]3[c:6]([cH:7][cH:8]2)[o:9][c:10]([CH2:11][c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[cH:19]3)O1>BrC(Br)(Br)Br.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]([CH2:11][c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[cH:19]2\"}",
"reactionStep": {
"id": "sa_50ee41ee4cd5f21753fdf7f8",
"reactionHash": "8cc9f76fb77d3cd4faeda8f80a989e2f5412d7a1da00999eb4428f720efdc0e3"
},
"children": [
{
"id": "7317",
"routeId": "sa_11644e8dd9e72655859857e6",
"moleculeId": "sa_f75b0d611541cc54916e7004",
"parentId": "7316",
"isLeaf": false,
"molecule": {
"id": "sa_f75b0d611541cc54916e7004",
"inchikey": "CRBDUBHARIRLKP-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Cc2cc3cc(C4OCCO4)ccc3o2)cc1"
},
"smiles": "Fc1ccc(Cc2cc3cc(C4OCCO4)ccc3o2)cc1",
"reactionStepId": "sa_70bee8b536c7feb6d4c765ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062348A1;0444;676000\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:22][cH:21]1)[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12][c:13]([CH:14]3[O:15][CH2:16][CH2:17][O:18]3)[cH:19]2)[o:20]1>NN.O.OCCO.Cl.[K+].[Na+].O>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12][c:13]([CH:14]4[O:15][CH2:16][CH2:17][O:18]4)[cH:19]3)[o:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:22][cH:21]1)[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12][c:13]([CH:14]3[O:15][CH2:16][CH2:17][O:18]3)[cH:19]2)[o:20]1>NN.O.OCCO.Cl.[K+].[Na+].O>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12][c:13]([CH:14]4[O:15][CH2:16][CH2:17][O:18]4)[cH:19]3)[o:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_70bee8b536c7feb6d4c765ca",
"reactionHash": "db4988839d785b60ab4dbb709de873fcc32e3d818c1ef390c78b4b91125accbb"
},
"children": [
{
"id": "7318",
"routeId": "sa_11644e8dd9e72655859857e6",
"moleculeId": "sa_d9c64b6ff528ffc056a577cd",
"parentId": "7317",
"isLeaf": false,
"molecule": {
"id": "sa_d9c64b6ff528ffc056a577cd",
"inchikey": "LCGAHGHIBANCCL-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)c1cc2cc(C3OCCO3)ccc2o1"
},
"smiles": "O=C(c1ccc(F)cc1)c1cc2cc(C3OCCO3)ccc2o1",
"reactionStepId": "sa_eba558848cbf3bc997da3c1d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062348A1;0443;675999\",\"rsmi\":\"O[CH2:19][CH2:20][OH:21].[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15][c:16]([CH:17]=[O:18])[cH:22]2)[o:23]1>CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.Cc1ccccc1.O=C(O)O.[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15][c:16]([CH:17]3[O:18][CH2:19][CH2:20][O:21]3)[cH:22]2)[o:23]1\"},\"mapped_reaction_smiles\":\"O[CH2:19][CH2:20][OH:21].[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15][c:16]([CH:17]=[O:18])[cH:22]2)[o:23]1>CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.Cc1ccccc1.O=C(O)O.[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15][c:16]([CH:17]3[O:18][CH2:19][CH2:20][O:21]3)[cH:22]2)[o:23]1\"}",
"reactionStep": {
"id": "sa_eba558848cbf3bc997da3c1d",
"reactionHash": "2caa073783c599438516dbcab04989dfe4775bcfdf37cf63d51608618168beba"
},
"children": [
{
"id": "7319",
"routeId": "sa_11644e8dd9e72655859857e6",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "7318",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7320",
"routeId": "sa_11644e8dd9e72655859857e6",
"moleculeId": "sa_d0421d610d7a9fa86684d981",
"parentId": "7318",
"isLeaf": true,
"molecule": {
"id": "sa_d0421d610d7a9fa86684d981",
"inchikey": "QZUPNKHXOIBWRD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2oc(C(=O)c3ccc(F)cc3)cc2c1"
},
"smiles": "O=Cc1ccc2oc(C(=O)c3ccc(F)cc3)cc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}