Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C
InChiKey
NCIOXAFPSLDAHM-UHFFFAOYSA-N
Route Signature
1ace1cab7c90811c45b6e6acde2b17c4cf39acb8dce49d2df6a03368a205254c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1be40336b2f5fc172d836b3d",
"signature": "1ace1cab7c90811c45b6e6acde2b17c4cf39acb8dce49d2df6a03368a205254c",
"contentHash": "faf3c647973abee0ac4dd0fe407d2145c4c0511313fc1c8f7be4ddf92d114a55",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fa05a39b7d2ca9a67fdb63bf",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08761",
"moleculeId": "sa_e670df21227e5922900e4269",
"smiles": "CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e670df21227e5922900e4269",
"inchikey": "NCIOXAFPSLDAHM-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8668",
"routeId": "sa_1be40336b2f5fc172d836b3d",
"moleculeId": "sa_e670df21227e5922900e4269",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e670df21227e5922900e4269",
"inchikey": "NCIOXAFPSLDAHM-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C",
"reactionStepId": "sa_9db9ed0dc5dd05ffb73b2868",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018368A1;0167;1473505\",\"rsmi\":\"O[C:13](=[O:14])[c:15]1[c:16]([Cl:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]1.[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:12])[cH:26]2)[O:27][C:28]1([CH3:29])[CH3:30]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[B-](F)(F)F>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH:12][C:13](=[O:14])[c:15]3[c:16]([Cl:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]3)[cH:26]2)[O:27][C:28]1([CH3:29])[CH3:30]\"},\"mapped_reaction_smiles\":\"O[C:13](=[O:14])[c:15]1[c:16]([Cl:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]1.[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:12])[cH:26]2)[O:27][C:28]1([CH3:29])[CH3:30]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[B-](F)(F)F>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH:12][C:13](=[O:14])[c:15]3[c:16]([Cl:17])[cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[cH:24][cH:25]3)[cH:26]2)[O:27][C:28]1([CH3:29])[CH3:30]\"}",
"reactionStep": {
"id": "sa_9db9ed0dc5dd05ffb73b2868",
"reactionHash": "74fa6d399325727f0752923043fa1eeee6b6c1e869b82ea5ce8ea0dee62e543d"
},
"children": [
{
"id": "8669",
"routeId": "sa_1be40336b2f5fc172d836b3d",
"moleculeId": "sa_41236462ea5bd83c0858746d",
"parentId": "8668",
"isLeaf": true,
"molecule": {
"id": "sa_41236462ea5bd83c0858746d",
"inchikey": "CTTWSFIIFMWHLQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
},
"smiles": "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8670",
"routeId": "sa_1be40336b2f5fc172d836b3d",
"moleculeId": "sa_d1918a4f27b5a43091f9564f",
"parentId": "8668",
"isLeaf": false,
"molecule": {
"id": "sa_d1918a4f27b5a43091f9564f",
"inchikey": "FOHPUXNZDZDYCG-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N)ccc2Cl)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc(N)ccc2Cl)OC1(C)C",
"reactionStepId": "sa_7fc6ee856f6d57edd5ed9b2b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140018368A1;0165;1473503\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:15]([CH3:16])([CH3:17])[O:14]2)OC1(C)C.I[c:6]1[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:12])[cH:13]1>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:12])[cH:13]2)[O:14][C:15]1([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:15]([CH3:16])([CH3:17])[O:14]2)OC1(C)C.I[c:6]1[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:12])[cH:13]1>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:12])[cH:13]2)[O:14][C:15]1([CH3:16])[CH3:17]\"}",
"reactionStep": {
"id": "sa_7fc6ee856f6d57edd5ed9b2b",
"reactionHash": "7c62c05940bd505e0f337b95766eb4b926a09114b1f1fcb8f8fea59abab2e1fe"
},
"children": [
{
"id": "8671",
"routeId": "sa_1be40336b2f5fc172d836b3d",
"moleculeId": "sa_7553d6d9e59caa7498101976",
"parentId": "8670",
"isLeaf": true,
"molecule": {
"id": "sa_7553d6d9e59caa7498101976",
"inchikey": "AWJWTZAGRWNBFC-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(I)c1"
},
"smiles": "Nc1ccc(Cl)c(I)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8672",
"routeId": "sa_1be40336b2f5fc172d836b3d",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "8670",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}