Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChiKey
GDGAAKCUOQETJA-DCGLDWPTSA-N
Route Signature
6c6bf259429d580e9f8cbe571e0e93c6c68460136a81629650dc209d67a2d757
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7cd23427b4aab1c8002d5b1d",
"signature": "6c6bf259429d580e9f8cbe571e0e93c6c68460136a81629650dc209d67a2d757",
"contentHash": "a42271cc1ad74980701dd7cdfc13269c697e489e67e384ae3100dc779c6cc6cb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_292a179817cb72b154c7a31f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09296",
"moleculeId": "sa_7df6626feb8b96a767064e9a",
"smiles": "O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7df6626feb8b96a767064e9a",
"inchikey": "GDGAAKCUOQETJA-DCGLDWPTSA-N",
"smiles": "O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16564",
"routeId": "sa_7cd23427b4aab1c8002d5b1d",
"moleculeId": "sa_7df6626feb8b96a767064e9a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7df6626feb8b96a767064e9a",
"inchikey": "GDGAAKCUOQETJA-DCGLDWPTSA-N",
"smiles": "O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"smiles": "O=C(NCCCCC(=O)ON1C(=O)CCC1=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21",
"reactionStepId": "sa_b10d36664d3e36f81b280dd5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190268A1;0120;1396396\",\"rsmi\":\"O[C:8]([CH2:7][CH2:6][CH2:5][CH2:4][NH:3][C:2](=[O:1])[NH:18][CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[S:24][CH2:25][C@@H:26]2[NH:27][C:28](=[O:29])[NH:30][C@H:31]12)=[O:9].[OH:10][N:11]1[C:12](=[O:13])[CH2:14][CH2:15][C:16]1=[O:17]>CCN(CC)CC.CCOC(=O)Cl.CN(C)C=O>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][N:11]1[C:12](=[O:13])[CH2:14][CH2:15][C:16]1=[O:17])[NH:18][CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[S:24][CH2:25][C@@H:26]2[NH:27][C:28](=[O:29])[NH:30][C@H:31]12\"},\"mapped_reaction_smiles\":\"O[C:8]([CH2:7][CH2:6][CH2:5][CH2:4][NH:3][C:2](=[O:1])[NH:18][CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[S:24][CH2:25][C@@H:26]2[NH:27][C:28](=[O:29])[NH:30][C@H:31]12)=[O:9].[OH:10][N:11]1[C:12](=[O:13])[CH2:14][CH2:15][C:16]1=[O:17]>CCN(CC)CC.CCOC(=O)Cl.CN(C)C=O>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[O:10][N:11]1[C:12](=[O:13])[CH2:14][CH2:15][C:16]1=[O:17])[NH:18][CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[S:24][CH2:25][C@@H:26]2[NH:27][C:28](=[O:29])[NH:30][C@H:31]12\"}",
"reactionStep": {
"id": "sa_b10d36664d3e36f81b280dd5",
"reactionHash": "a359e2168dfbc98c5b9bfc673837daeaba488955c207dd8f31247f10b862b17f"
},
"children": [
{
"id": "16565",
"routeId": "sa_7cd23427b4aab1c8002d5b1d",
"moleculeId": "sa_7115ff34a78af3f36581b332",
"parentId": "16564",
"isLeaf": true,
"molecule": {
"id": "sa_7115ff34a78af3f36581b332",
"inchikey": "NQTADLQHYWFPDB-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1O"
},
"smiles": "O=C1CCC(=O)N1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16566",
"routeId": "sa_7cd23427b4aab1c8002d5b1d",
"moleculeId": "sa_f692fb82dfa7ef616e4221ba",
"parentId": "16564",
"isLeaf": false,
"molecule": {
"id": "sa_f692fb82dfa7ef616e4221ba",
"inchikey": "PQHAKIBHJQHMBB-GVXVVHGQSA-N",
"smiles": "O=C(O)CCCCNC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"smiles": "O=C(O)CCCCNC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21",
"reactionStepId": "sa_d33ea2f9c152482b6fee7488",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190268A1;0118;1396395\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:16]1[S:17][CH2:18][C@@H:19]2[NH:20][C:21](=[O:22])[NH:23][C@H:24]12>O=CO>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:16]1[S:17][CH2:18][C@@H:19]2[NH:20][C:21](=[O:22])[NH:23][C@H:24]12\"},\"mapped_reaction_smiles\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:16]1[S:17][CH2:18][C@@H:19]2[NH:20][C:21](=[O:22])[NH:23][C@H:24]12>O=CO>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C@@H:16]1[S:17][CH2:18][C@@H:19]2[NH:20][C:21](=[O:22])[NH:23][C@H:24]12\"}",
"reactionStep": {
"id": "sa_d33ea2f9c152482b6fee7488",
"reactionHash": "ac82e7fd6225d3b3ac0ebe7e517138c6bb255d1c08450a23cc6586c0500db18c"
},
"children": [
{
"id": "16567",
"routeId": "sa_7cd23427b4aab1c8002d5b1d",
"moleculeId": "sa_71650b9688c461c75668d2ff",
"parentId": "16566",
"isLeaf": false,
"molecule": {
"id": "sa_71650b9688c461c75668d2ff",
"inchikey": "PYXXGWGFNIPAMZ-DZKIICNBSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCNC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"smiles": "CC(C)(C)OC(=O)CCCCNC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21",
"reactionStepId": "sa_c3e304b15d1708f1b0b44ca8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130190268A1;0116;1396394\",\"rsmi\":\"[C:13](=[O:14])=[N:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:20]1[S:21][CH2:22][C@@H:23]2[NH:24][C:25](=[O:26])[NH:27][C@H:28]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][NH2:12]>CC#N.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.O.N=C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[NH:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:20]1[S:21][CH2:22][C@@H:23]2[NH:24][C:25](=[O:26])[NH:27][C@H:28]12\"},\"mapped_reaction_smiles\":\"[C:13](=[O:14])=[N:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:20]1[S:21][CH2:22][C@@H:23]2[NH:24][C:25](=[O:26])[NH:27][C@H:28]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][NH2:12]>CC#N.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.O.N=C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[NH:15][CH2:16][CH2:17][CH2:18][CH2:19][C@@H:20]1[S:21][CH2:22][C@@H:23]2[NH:24][C:25](=[O:26])[NH:27][C@H:28]12\"}",
"reactionStep": {
"id": "sa_c3e304b15d1708f1b0b44ca8",
"reactionHash": "81bf8fa5483284ce99dea62a8ef39af0bc7cd9b1df56f0eba81e59cafee85dfe"
},
"children": [
{
"id": "16568",
"routeId": "sa_7cd23427b4aab1c8002d5b1d",
"moleculeId": "sa_0ff3e3e17d8c7288a2441508",
"parentId": "16567",
"isLeaf": true,
"molecule": {
"id": "sa_0ff3e3e17d8c7288a2441508",
"inchikey": "MUUKULDYHRWFRY-CIUDSAMLSA-N",
"smiles": "O=C=NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21"
},
"smiles": "O=C=NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16569",
"routeId": "sa_7cd23427b4aab1c8002d5b1d",
"moleculeId": "sa_0ebc26f50cb30e050fa9e71b",
"parentId": "16567",
"isLeaf": true,
"molecule": {
"id": "sa_0ebc26f50cb30e050fa9e71b",
"inchikey": "ZJUJPZBBBNJPTI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCN"
},
"smiles": "CC(C)(C)OC(=O)CCCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}