Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl
InChiKey
FXACDCOBRFHXGD-UHFFFAOYSA-N
Route Signature
c370a1a9721203c84d42377e4c19689617f86a0607cfea91fbbd07a86031fda0
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4a4f4ebe05c811629eb49014",
"signature": "c370a1a9721203c84d42377e4c19689617f86a0607cfea91fbbd07a86031fda0",
"contentHash": "3f962f20fdb08af715b1bcc08dfe0f5af4b458d01f34339635fbeee04f8eb435",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c4682621cdb55801b76b8acc",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07770",
"moleculeId": "sa_d13d612d09368c3bd5bbab29",
"smiles": "CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d13d612d09368c3bd5bbab29",
"inchikey": "FXACDCOBRFHXGD-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16259",
"routeId": "sa_4a4f4ebe05c811629eb49014",
"moleculeId": "sa_d13d612d09368c3bd5bbab29",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d13d612d09368c3bd5bbab29",
"inchikey": "FXACDCOBRFHXGD-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl"
},
"smiles": "CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl",
"reactionStepId": "sa_2c77f509ae81655e3ed3bb30",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04859229;;197625\",\"rsmi\":\"I[CH3:17].[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[c:11]3[c:12]([nH:16][c:18]2=[O:19])[CH2:13][CH2:14][CH2:15]3)[c:20]([F:21])[cH:22][c:23]1[Cl:24]>CO.CO.[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[c:11]3[c:12]([n:16]([CH3:17])[c:18]2=[O:19])[CH2:13][CH2:14][CH2:15]3)[c:20]([F:21])[cH:22][c:23]1[Cl:24]\"},\"mapped_reaction_smiles\":\"I[CH3:17].[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[c:11]3[c:12]([nH:16][c:18]2=[O:19])[CH2:13][CH2:14][CH2:15]3)[c:20]([F:21])[cH:22][c:23]1[Cl:24]>CO.CO.[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[c:11]3[c:12]([n:16]([CH3:17])[c:18]2=[O:19])[CH2:13][CH2:14][CH2:15]3)[c:20]([F:21])[cH:22][c:23]1[Cl:24]\"}",
"reactionStep": {
"id": "sa_2c77f509ae81655e3ed3bb30",
"reactionHash": "b6f08f6ba05fa81361467430afb9b18390cdc20fadcc87f0b3792a051e38680b"
},
"children": [
{
"id": "16260",
"routeId": "sa_4a4f4ebe05c811629eb49014",
"moleculeId": "sa_b6a16b3660a59f0bc26156f0",
"parentId": "16259",
"isLeaf": false,
"molecule": {
"id": "sa_b6a16b3660a59f0bc26156f0",
"inchikey": "IIBJNFQJQNIZBU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(-n2c(=O)[nH]c3c(c2=O)CCC3)c(F)cc1Cl"
},
"smiles": "CC(C)Oc1cc(-n2c(=O)[nH]c3c(c2=O)CCC3)c(F)cc1Cl",
"reactionStepId": "sa_f2df5ccac54b4b1a447c1e5f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04859229;;197615\",\"rsmi\":\"CCO[C:17]([C:13]1=[C:12]([NH:11][C:9]([NH:8][c:7]2[cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[c:22]([Cl:23])[cH:21][c:19]2[F:20])=[O:10])[CH2:16][CH2:15][CH2:14]1)=[O:18]>CO.CO.Cl.[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[nH:11][c:12]3[c:13]([c:17]2=[O:18])[CH2:14][CH2:15][CH2:16]3)[c:19]([F:20])[cH:21][c:22]1[Cl:23]\"},\"mapped_reaction_smiles\":\"CCO[C:17]([C:13]1=[C:12]([NH:11][C:9]([NH:8][c:7]2[cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[c:22]([Cl:23])[cH:21][c:19]2[F:20])=[O:10])[CH2:16][CH2:15][CH2:14]1)=[O:18]>CO.CO.Cl.[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[nH:11][c:12]3[c:13]([c:17]2=[O:18])[CH2:14][CH2:15][CH2:16]3)[c:19]([F:20])[cH:21][c:22]1[Cl:23]\"}",
"reactionStep": {
"id": "sa_f2df5ccac54b4b1a447c1e5f",
"reactionHash": "cc3825782a5afc009a0e6463e91e6f883eab669c622559646e16030c9f347a8b"
},
"children": [
{
"id": "16261",
"routeId": "sa_4a4f4ebe05c811629eb49014",
"moleculeId": "sa_35f2cace63ffe06dd98e4a1c",
"parentId": "16260",
"isLeaf": false,
"molecule": {
"id": "sa_35f2cace63ffe06dd98e4a1c",
"inchikey": "MEMWCZXFBHLEOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(NC(=O)Nc2cc(OC(C)C)c(Cl)cc2F)CCC1"
},
"smiles": "CCOC(=O)C1=C(NC(=O)Nc2cc(OC(C)C)c(Cl)cc2F)CCC1",
"reactionStepId": "sa_b7fdebd4a8e4fb73d2199769",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04859229;;197614\",\"rsmi\":\"O=[C:7]1[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:26][CH2:25][CH2:24]1.[NH2:8][C:9](=[O:10])[NH:11][c:12]1[c:13]([F:14])[cH:15][c:16]([Cl:17])[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23]1>Cc1ccc(S(=O)(=O)O)cc1.O.c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[c:13]([F:14])[cH:15][c:16]([Cl:17])[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23]2)[CH2:24][CH2:25][CH2:26]1\"},\"mapped_reaction_smiles\":\"O=[C:7]1[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:26][CH2:25][CH2:24]1.[NH2:8][C:9](=[O:10])[NH:11][c:12]1[c:13]([F:14])[cH:15][c:16]([Cl:17])[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23]1>Cc1ccc(S(=O)(=O)O)cc1.O.c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[c:13]([F:14])[cH:15][c:16]([Cl:17])[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23]2)[CH2:24][CH2:25][CH2:26]1\"}",
"reactionStep": {
"id": "sa_b7fdebd4a8e4fb73d2199769",
"reactionHash": "78e6e6d2b2d34c8c020cc84ce8812d7b6168d74d44be6e5a2b218af43d2f7217"
},
"children": [
{
"id": "16262",
"routeId": "sa_4a4f4ebe05c811629eb49014",
"moleculeId": "sa_566e4c34e57a255a4ec334f0",
"parentId": "16261",
"isLeaf": true,
"molecule": {
"id": "sa_566e4c34e57a255a4ec334f0",
"inchikey": "JHZPNBKZPAWCJD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCC1=O"
},
"smiles": "CCOC(=O)C1CCCC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16263",
"routeId": "sa_4a4f4ebe05c811629eb49014",
"moleculeId": "sa_ca7cda5dcd159a9d515939b0",
"parentId": "16261",
"isLeaf": true,
"molecule": {
"id": "sa_ca7cda5dcd159a9d515939b0",
"inchikey": "PEVOELWEQZGEPS-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(NC(N)=O)c(F)cc1Cl"
},
"smiles": "CC(C)Oc1cc(NC(N)=O)c(F)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16264",
"routeId": "sa_4a4f4ebe05c811629eb49014",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "16259",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}