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 Content Hash
66220a19c858b5aa5ea480f1ff391f063d2588bf0cec616aad96fec47828e26e
Route Signature
3b7e0036365be0369ee32aa1418166142d03edd5275f5afc77656a1439442ef3
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzr900e219ddwnbtyuqn",
"signature": "3b7e0036365be0369ee32aa1418166142d03edd5275f5afc77656a1439442ef3",
"contentHash": "66220a19c858b5aa5ea480f1ff391f063d2588bf0cec616aad96fec47828e26e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzr900e119ddjrfrh18l",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08761",
"moleculeId": "t1ikea924qlgsjuvwmoto7hg",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t1ikea924qlgsjuvwmoto7hg",
"inchikey": "NCIOXAFPSLDAHM-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzr900e319ddqybi09s4",
"routeId": "cmisbzzr900e219ddwnbtyuqn",
"moleculeId": "t1ikea924qlgsjuvwmoto7hg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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]\"}",
"molecule": {
"id": "t1ikea924qlgsjuvwmoto7hg",
"inchikey": "NCIOXAFPSLDAHM-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)OC1(C)C"
},
"children": [
{
"id": "cmisbzzr900e419ddk9m1hhjj",
"routeId": "cmisbzzr900e219ddwnbtyuqn",
"moleculeId": "eqdwnpcqlt77ue9s6spc0tzz",
"parentId": "cmisbzzr900e319ddqybi09s4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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]\"}",
"molecule": {
"id": "eqdwnpcqlt77ue9s6spc0tzz",
"inchikey": "FOHPUXNZDZDYCG-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N)ccc2Cl)OC1(C)C"
},
"children": [
{
"id": "cmisbzzr900e619dd74toncps",
"routeId": "cmisbzzr900e219ddwnbtyuqn",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzzr900e419ddk9m1hhjj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzzra00e719ddfg3e30rh",
"routeId": "cmisbzzr900e219ddwnbtyuqn",
"moleculeId": "qrq2zqzpbta7pzicef8a8pvx",
"parentId": "cmisbzzr900e419ddk9m1hhjj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qrq2zqzpbta7pzicef8a8pvx",
"inchikey": "AWJWTZAGRWNBFC-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(I)c1"
},
"children": []
}
]
},
{
"id": "cmisbzzr900e519ddvv49u723",
"routeId": "cmisbzzr900e219ddwnbtyuqn",
"moleculeId": "cvp33tuhbvibfll71ei4kdbj",
"parentId": "cmisbzzr900e319ddqybi09s4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvp33tuhbvibfll71ei4kdbj",
"inchikey": "CTTWSFIIFMWHLQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
},
"children": []
}
]
}
}