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 Content Hash
bba9225ea154be5d401d45a27ff7a115e8122330c1a6dd06445f6f8a212ba58b
Route Signature
bc81b38f2e161108edf830b096125eceadc101eaa6e1604c8eede0173f02fa9c
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6n013t7qdda6c9m68f",
"signature": "bc81b38f2e161108edf830b096125eceadc101eaa6e1604c8eede0173f02fa9c",
"contentHash": "bba9225ea154be5d401d45a27ff7a115e8122330c1a6dd06445f6f8a212ba58b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6n013s7qddat18bytk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01391",
"moleculeId": "pk6z9z80c5tsfr4y5or56xbw",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pk6z9z80c5tsfr4y5or56xbw",
"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": "cmisc0a6n013u7qddsv9qzxfx",
"routeId": "cmisc0a6n013t7qdda6c9m68f",
"moleculeId": "pk6z9z80c5tsfr4y5or56xbw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "pk6z9z80c5tsfr4y5or56xbw",
"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"
},
"children": [
{
"id": "cmisc0a6o013v7qdd1f0o4fc8",
"routeId": "cmisc0a6n013t7qdda6c9m68f",
"moleculeId": "alrjw26bwewe0jyq68n25wlv",
"parentId": "cmisc0a6n013u7qddsv9qzxfx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "alrjw26bwewe0jyq68n25wlv",
"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"
},
"children": [
{
"id": "cmisc0a6o013w7qdde75ljlyq",
"routeId": "cmisc0a6n013t7qdda6c9m68f",
"moleculeId": "pap6ugzmpgdzmoglyptvw61p",
"parentId": "cmisc0a6o013v7qdd1f0o4fc8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pap6ugzmpgdzmoglyptvw61p",
"inchikey": "MBOGRLRUBBLNLP-NSXHSICASA-N",
"smiles": "NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nnn[nH]3)CS[C@H]12"
},
"children": []
},
{
"id": "cmisc0a6o013x7qdd5uk782ct",
"routeId": "cmisc0a6n013t7qdda6c9m68f",
"moleculeId": "lz1tyek8t7pzlpew56u9i0y8",
"parentId": "cmisc0a6o013v7qdd1f0o4fc8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "lz1tyek8t7pzlpew56u9i0y8",
"inchikey": "BZLQWEPCJLEJBL-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)Cl"
},
"children": [
{
"id": "cmisc0a6o013y7qddzk263o4c",
"routeId": "cmisc0a6n013t7qdda6c9m68f",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0a6o013x7qdd5uk782ct",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0a6o013z7qddty3rzi6c",
"routeId": "cmisc0a6n013t7qdda6c9m68f",
"moleculeId": "mx501m3krkdxvi0khywirbax",
"parentId": "cmisc0a6o013x7qdd5uk782ct",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mx501m3krkdxvi0khywirbax",
"inchikey": "KVHOGDSCPNRSLD-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccccc1CC(=O)O"
},
"children": []
}
]
}
]
}
]
}
}