Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC(Oc1ccccc1Br)C(C)=O
InChiKey
JFOZDQFFHITSHB-UHFFFAOYSA-N
Route Signature
5d31e4df424b0af42e96f7b298d95e0f0a08602ebe4fadf3ab0efab62c2880c9
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aih02a77qddhdjlx97z",
"signature": "5d31e4df424b0af42e96f7b298d95e0f0a08602ebe4fadf3ab0efab62c2880c9",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aih02a67qddlfwdwwv2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00206",
"moleculeId": "we70rclsbxno4jxoq8dsgcr8",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "we70rclsbxno4jxoq8dsgcr8",
"inchikey": "JFOZDQFFHITSHB-UHFFFAOYSA-N",
"smiles": "CCCC(Oc1ccccc1Br)C(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aii02a87qddo5emv102",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "we70rclsbxno4jxoq8dsgcr8",
"parentId": null,
"reactionStepId": "cpsfv7bruz864sjck0uolikb",
"isLeaf": false,
"molecule": {
"id": "we70rclsbxno4jxoq8dsgcr8",
"inchikey": "JFOZDQFFHITSHB-UHFFFAOYSA-N",
"smiles": "CCCC(Oc1ccccc1Br)C(C)=O"
},
"reactionStep": {
"id": "cpsfv7bruz864sjck0uolikb",
"reactionHash": "639582c55f1d37e31eeb8f6d239014018bb49639257f7519faf4eff31d0324ee",
"template": null,
"metadata": "{\"ID\":\"US06063810;;473207\",\"rsmi\":\"Br[Mg][CH3:14].CON(C)[C:13]([CH:4]([CH2:3][CH2:2][CH3:1])[O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)=[O:15]>C1CCOC1.CCOCC.Cl>[CH3:1][CH2:2][CH2:3][CH:4]([O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)[C:13]([CH3:14])=[O:15]\"}"
},
"children": [
{
"id": "cmisc0aii02a97qddw1how1wn",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "pcrvd83cf526ywiicwn03d6c",
"parentId": "cmisc0aii02a87qddo5emv102",
"reactionStepId": "jwz7oumu59xf5u1f9djle7lj",
"isLeaf": false,
"molecule": {
"id": "pcrvd83cf526ywiicwn03d6c",
"inchikey": "MGRCKMIJIIOEHK-UHFFFAOYSA-N",
"smiles": "CCCC(Oc1ccccc1Br)C(=O)N(C)OC"
},
"reactionStep": {
"id": "jwz7oumu59xf5u1f9djle7lj",
"reactionHash": "4dcbe29b33876974eaa4ae92fefaaf2f8c6af0fa5a2d9c72bbf04fd89483c047",
"template": null,
"metadata": "{\"ID\":\"US06063810;;473206\",\"rsmi\":\"Cl[C:13]([CH:4]([CH2:3][CH2:2][CH3:1])[O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)=[O:14].[NH:15]([CH3:16])[O:17][CH3:18]>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][CH2:3][CH:4]([O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)[C:13](=[O:14])[N:15]([CH3:16])[O:17][CH3:18]\"}"
},
"children": [
{
"id": "cmisc0aij02ab7qddjq9c2gyc",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "mi8ot0znw1qjtt0qnsw7ob4x",
"parentId": "cmisc0aii02a97qddw1how1wn",
"reactionStepId": "fena1kgfbampoqx3p7j8xksa",
"isLeaf": false,
"molecule": {
"id": "mi8ot0znw1qjtt0qnsw7ob4x",
"inchikey": "UYHYVPAXSDCSAQ-UHFFFAOYSA-N",
"smiles": "CCCC(Oc1ccccc1Br)C(=O)Cl"
},
"reactionStep": {
"id": "fena1kgfbampoqx3p7j8xksa",
"reactionHash": "4e0cb2224e5705e5a9a5ca357b033798dfe6cf69aeb4ee110806f02089581fc9",
"template": null,
"metadata": "{\"ID\":\"US06063810;;473205\",\"rsmi\":\"O=S(Cl)[Cl:15].O[C:13]([CH:4]([CH2:3][CH2:2][CH3:1])[O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)=[O:14]>>[CH3:1][CH2:2][CH2:3][CH:4]([O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)[C:13](=[O:14])[Cl:15]\"}"
},
"children": [
{
"id": "cmisc0aij02ad7qddbksr4wnl",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "nq41fqfsxovgxlg0eb01slua",
"parentId": "cmisc0aij02ab7qddjq9c2gyc",
"reactionStepId": "we698tcy5bhab50hfv8fcapp",
"isLeaf": false,
"molecule": {
"id": "nq41fqfsxovgxlg0eb01slua",
"inchikey": "AFHOUQCMBFHADU-UHFFFAOYSA-N",
"smiles": "CCCC(Oc1ccccc1Br)C(=O)O"
},
"reactionStep": {
"id": "we698tcy5bhab50hfv8fcapp",
"reactionHash": "dc59ff773a27ee07d321fb0af31d3b669a2468d57e09b3d2f0d56cb95e1e3ac6",
"template": null,
"metadata": "{\"ID\":\"US06063810;;473204\",\"rsmi\":\"CC[O:15][C:13]([CH:4]([CH2:3][CH2:2][CH3:1])[O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)=[O:14]>CO.O.[Na+].O>[CH3:1][CH2:2][CH2:3][CH:4]([O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)[C:13](=[O:14])[OH:15]\"}"
},
"children": [
{
"id": "cmisc0aij02af7qddvd2bz8kq",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "v3agek56f413phwdsjgi4p4n",
"parentId": "cmisc0aij02ad7qddbksr4wnl",
"reactionStepId": "p5v6arno6a7vp0yuudsjod2m",
"isLeaf": false,
"molecule": {
"id": "v3agek56f413phwdsjgi4p4n",
"inchikey": "MSWPPDWDKORPNJ-UHFFFAOYSA-N",
"smiles": "CCCC(Oc1ccccc1Br)C(=O)OCC"
},
"reactionStep": {
"id": "p5v6arno6a7vp0yuudsjod2m",
"reactionHash": "cdc9757aa8d2d7eeb18d4224f075d0411a9439dc41da890ccec661609d58ca6e",
"template": null,
"metadata": "{\"ID\":\"US06063810;;473203\",\"rsmi\":\"Br[CH:4]([CH2:3][CH2:2][CH3:1])[C:13](=[O:14])[O:15][CH2:16][CH3:17].[OH:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1>CN(C)C=O.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH:4]([O:5][c:6]1[c:7]([Br:8])[cH:9][cH:10][cH:11][cH:12]1)[C:13](=[O:14])[O:15][CH2:16][CH3:17]\"}"
},
"children": [
{
"id": "cmisc0aij02ag7qddy5apvt08",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "greqllbcpu8u822yd8fcnn8c",
"parentId": "cmisc0aij02af7qddvd2bz8kq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "greqllbcpu8u822yd8fcnn8c",
"inchikey": "ORSIRXYHFPHWTN-UHFFFAOYSA-N",
"smiles": "CCCC(Br)C(=O)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aik02ah7qddos9o21pf",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "rqm4dzu2a3so25p7lnnnhol5",
"parentId": "cmisc0aij02af7qddvd2bz8kq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rqm4dzu2a3so25p7lnnnhol5",
"inchikey": "VADKRMSMGWJZCF-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0aij02ae7qdd3ejvgvoy",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0aij02ab7qddjq9c2gyc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aij02ac7qddra1xwqnf",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc0aii02a97qddw1how1wn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aii02aa7qddsjhava2e",
"routeId": "cmisc0aih02a77qddhdjlx97z",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisc0aii02a87qddo5emv102",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"reactionStep": null,
"children": []
}
]
}
}