Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12
InChiKey
ADFLVWPXOOBTEA-GUUHALQZSA-N
Route Signature
d3644950971bddd8c23715723b6c49e00da7f11bc4b535295ce127a7cb399785
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1385a9ac56b7680931d943d5",
"signature": "d3644950971bddd8c23715723b6c49e00da7f11bc4b535295ce127a7cb399785",
"contentHash": "71b8b5fdb4c698639d2ebbceafbe41ef07d39903518fc0eb71037c99b7931c0f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_2a32167a0eb2333cf0a881be",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01391",
"moleculeId": "sa_585a8316ad72790d66c707a7",
"smiles": "NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_585a8316ad72790d66c707a7",
"inchikey": "ADFLVWPXOOBTEA-GUUHALQZSA-N",
"smiles": "NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14292",
"routeId": "sa_1385a9ac56b7680931d943d5",
"moleculeId": "sa_585a8316ad72790d66c707a7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_585a8316ad72790d66c707a7",
"inchikey": "ADFLVWPXOOBTEA-GUUHALQZSA-N",
"smiles": "NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12"
},
"smiles": "NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12",
"reactionStepId": "sa_a472f7e00cd3dbce89e687bb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04118563;;47429\",\"rsmi\":\"[N-]=[N+]=[N:1][CH2:2][c:3]1[c:4]([CH2:5][C:6](=[O:7])[NH:8][CH:9]2[C:10](=[O:11])[N:12]3[C:13]([C:14](=[O:15])[OH:16])=[C:17]([CH:18]([CH2:19][C:20](=[O:21])[OH:22])[S:23][c:24]4[n:25][n:26][n:27][nH:28]4)[CH2:29][S:30][C@H:31]23)[cH:32][cH:33][cH:34][cH:35]1>CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3CN=[N+]=[N-])[C@H]2SC1.O.O=C(O)Cn1nnnc1S.O=C(O)O.[H][H].[Na+].[Na][Na].[Ni]>[NH2:1][CH2:2][c:3]1[c:4]([CH2:5][C:6](=[O:7])[NH:8][CH:9]2[C:10](=[O:11])[N:12]3[C:13]([C:14](=[O:15])[OH:16])=[C:17]([CH:18]([CH2:19][C:20](=[O:21])[OH:22])[S:23][c:24]4[n:25][n:26][n:27][nH:28]4)[CH2:29][S:30][C@H:31]23)[cH:32][cH:33][cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"[N-]=[N+]=[N:1][CH2:2][c:3]1[c:4]([CH2:5][C:6](=[O:7])[NH:8][CH:9]2[C:10](=[O:11])[N:12]3[C:13]([C:14](=[O:15])[OH:16])=[C:17]([CH:18]([CH2:19][C:20](=[O:21])[OH:22])[S:23][c:24]4[n:25][n:26][n:27][nH:28]4)[CH2:29][S:30][C@H:31]23)[cH:32][cH:33][cH:34][cH:35]1>CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3CN=[N+]=[N-])[C@H]2SC1.O.O=C(O)Cn1nnnc1S.O=C(O)O.[H][H].[Na+].[Na][Na].[Ni]>[NH2:1][CH2:2][c:3]1[c:4]([CH2:5][C:6](=[O:7])[NH:8][CH:9]2[C:10](=[O:11])[N:12]3[C:13]([C:14](=[O:15])[OH:16])=[C:17]([CH:18]([CH2:19][C:20](=[O:21])[OH:22])[S:23][c:24]4[n:25][n:26][n:27][nH:28]4)[CH2:29][S:30][C@H:31]23)[cH:32][cH:33][cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_a472f7e00cd3dbce89e687bb",
"reactionHash": "3987e47ddd2a463053d9669e94ec25d2635949911407098eaf20edd6e85338ee"
},
"children": [
{
"id": "14293",
"routeId": "sa_1385a9ac56b7680931d943d5",
"moleculeId": "sa_58c437e401a740069c8efc25",
"parentId": "14292",
"isLeaf": false,
"molecule": {
"id": "sa_58c437e401a740069c8efc25",
"inchikey": "HWAGFOUFDTTZEK-GUUHALQZSA-N",
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12"
},
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12",
"reactionStepId": "sa_1d917f4ee5f8dab4f3952b02",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04118563;;47430\",\"rsmi\":\"Cl[C:8]([CH2:7][c:6]1[c:5]([CH2:4][N:3]=[N+:2]=[N-:1])[cH:37][cH:36][cH:35][cH:34]1)=[O:9].[NH2:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[C:19]([CH:20]([CH2:21][C:22](=[O:23])[OH:24])[S:25][c:26]3[n:27][n:28][n:29][nH:30]3)[CH2:31][S:32][C@H:33]12>CC(C)=O.CN1CCOCC1.O>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[c:6]([CH2:7][C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:13])[N:14]3[C:15]([C:16](=[O:17])[OH:18])=[C:19]([CH:20]([CH2:21][C:22](=[O:23])[OH:24])[S:25][c:26]4[n:27][n:28][n:29][nH:30]4)[CH2:31][S:32][C@H:33]23)[cH:34][cH:35][cH:36][cH:37]1\"},\"mapped_reaction_smiles\":\"Cl[C:8]([CH2:7][c:6]1[c:5]([CH2:4][N:3]=[N+:2]=[N-:1])[cH:37][cH:36][cH:35][cH:34]1)=[O:9].[NH2:10][CH:11]1[C:12](=[O:13])[N:14]2[C:15]([C:16](=[O:17])[OH:18])=[C:19]([CH:20]([CH2:21][C:22](=[O:23])[OH:24])[S:25][c:26]3[n:27][n:28][n:29][nH:30]3)[CH2:31][S:32][C@H:33]12>CC(C)=O.CN1CCOCC1.O>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[c:6]([CH2:7][C:8](=[O:9])[NH:10][CH:11]2[C:12](=[O:13])[N:14]3[C:15]([C:16](=[O:17])[OH:18])=[C:19]([CH:20]([CH2:21][C:22](=[O:23])[OH:24])[S:25][c:26]4[n:27][n:28][n:29][nH:30]4)[CH2:31][S:32][C@H:33]23)[cH:34][cH:35][cH:36][cH:37]1\"}",
"reactionStep": {
"id": "sa_1d917f4ee5f8dab4f3952b02",
"reactionHash": "278a5d6cabffd7905f41080e776c82baec1b9a0a7c11acf9fd1de75b9055ba3b"
},
"children": [
{
"id": "14294",
"routeId": "sa_1385a9ac56b7680931d943d5",
"moleculeId": "sa_13afccb6aa522069b5e5b6ad",
"parentId": "14293",
"isLeaf": false,
"molecule": {
"id": "sa_13afccb6aa522069b5e5b6ad",
"inchikey": "BZLQWEPCJLEJBL-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)Cl"
},
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)Cl",
"reactionStepId": "sa_c8c68a7d3336cd2a38637abe",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04118563;;47428\",\"rsmi\":\"O=S(Cl)[Cl:10].O[C:8]([CH2:7][c:6]1[c:5]([CH2:4][N:3]=[N+:2]=[N-:1])[cH:14][cH:13][cH:12][cH:11]1)=[O:9]>CN(C)C=O.ClCCl>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[c:6]([CH2:7][C:8](=[O:9])[Cl:10])[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:10].O[C:8]([CH2:7][c:6]1[c:5]([CH2:4][N:3]=[N+:2]=[N-:1])[cH:14][cH:13][cH:12][cH:11]1)=[O:9]>CN(C)C=O.ClCCl>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[c:6]([CH2:7][C:8](=[O:9])[Cl:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_c8c68a7d3336cd2a38637abe",
"reactionHash": "1cfa875d09c4e2dde61d7c903472c6638c47ceb3e40345c5dc5a31f74597a971"
},
"children": [
{
"id": "14295",
"routeId": "sa_1385a9ac56b7680931d943d5",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "14294",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14296",
"routeId": "sa_1385a9ac56b7680931d943d5",
"moleculeId": "sa_e47c2c286035dc92e4f18df6",
"parentId": "14294",
"isLeaf": true,
"molecule": {
"id": "sa_e47c2c286035dc92e4f18df6",
"inchikey": "KVHOGDSCPNRSLD-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)O"
},
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "14297",
"routeId": "sa_1385a9ac56b7680931d943d5",
"moleculeId": "sa_42713ef72f7a9f06191db2ec",
"parentId": "14293",
"isLeaf": true,
"molecule": {
"id": "sa_42713ef72f7a9f06191db2ec",
"inchikey": "MBOGRLRUBBLNLP-NSXHSICASA-N",
"smiles": "NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12"
},
"smiles": "NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}