Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N
InChiKey
ASAXNDTVEMEIHG-UHFFFAOYSA-N
Route Signature
6f9eba73fe6cf3e37c252e3b3b5be4eb5bf2ec29e8e805401ef94109544628ee
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_38a31043df9365734eee7bdd",
"signature": "6f9eba73fe6cf3e37c252e3b3b5be4eb5bf2ec29e8e805401ef94109544628ee",
"contentHash": "db7b407924c5d9f82297d0cb015e777f656b3212c089873629c7171e4c7251c0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_1b90faddf152750b31f35329",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00089",
"moleculeId": "sa_ec64924ef1088080b3d1df80",
"smiles": "CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_ec64924ef1088080b3d1df80",
"inchikey": "ASAXNDTVEMEIHG-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "95",
"routeId": "sa_38a31043df9365734eee7bdd",
"moleculeId": "sa_ec64924ef1088080b3d1df80",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ec64924ef1088080b3d1df80",
"inchikey": "ASAXNDTVEMEIHG-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N"
},
"smiles": "CNC(=O)c1nc(-c2cnn(CC(F)(F)COCc3ccccc3)c2)ccc1N",
"reactionStepId": "sa_8f6630937a26e27fd28672ec",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130261086A1;0529;1429211\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:28]([NH2:29])[cH:27][cH:26]1.CC1(C)OB([c:8]2[cH:9][n:10]([CH2:11][C:12]([F:13])([F:14])[CH2:15][O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:24][cH:25]2)OC1(C)C>CCN(CC)C(=O)c1cc(-c2cnn(CCCO)c2)ccc1N>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][n:10]([CH2:11][C:12]([F:13])([F:14])[CH2:15][O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:24][cH:25]2)[cH:26][cH:27][c:28]1[NH2:29]\"},\"mapped_reaction_smiles\":\"Br[c:7]1[n:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:28]([NH2:29])[cH:27][cH:26]1.CC1(C)OB([c:8]2[cH:9][n:10]([CH2:11][C:12]([F:13])([F:14])[CH2:15][O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:24][cH:25]2)OC1(C)C>CCN(CC)C(=O)c1cc(-c2cnn(CCCO)c2)ccc1N>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][n:10]([CH2:11][C:12]([F:13])([F:14])[CH2:15][O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:24][cH:25]2)[cH:26][cH:27][c:28]1[NH2:29]\"}",
"reactionStep": {
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"reactionHash": "23555320721bcb537012935fc84775c6c2731b9ac85beedf1a8059158d29809c"
},
"children": [
{
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"routeId": "sa_38a31043df9365734eee7bdd",
"moleculeId": "sa_851cb4903b112c6c9d9ba756",
"parentId": "95",
"isLeaf": false,
"molecule": {
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"inchikey": "BDAGJTNTBPTWED-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nc(Br)ccc1N"
},
"smiles": "CNC(=O)c1nc(Br)ccc1N",
"reactionStepId": "sa_38343cc8159452f64c9cab99",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130261086A1;0267;1429060\",\"rsmi\":\"CCO[C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[NH2:12].[CH3:1][NH2:2]>CO.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[NH2:12]\"},\"mapped_reaction_smiles\":\"CCO[C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[NH2:12].[CH3:1][NH2:2]>CO.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[NH2:12]\"}",
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
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{
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"moleculeId": "sa_35535125d7d1f25baced1894",
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"molecule": {
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"inchikey": "QZGDHJMYRCGCJG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nc(Br)ccc1N"
},
"smiles": "CCOC(=O)c1nc(Br)ccc1N",
"reactionStepId": "sa_7affd50813aef90c5d766261",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130261086A1;0268;1429061\",\"rsmi\":\"Br[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][cH:10][cH:11][c:12]1[NH2:13]>CC(=O)O.O.O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([Br:9])[cH:10][cH:11][c:12]1[NH2:13]\"},\"mapped_reaction_smiles\":\"Br[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][cH:10][cH:11][c:12]1[NH2:13]>CC(=O)O.O.O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([Br:9])[cH:10][cH:11][c:12]1[NH2:13]\"}",
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"molecule": {
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"inchikey": "FKDRDUIRSZRBSN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncccc1N"
},
"smiles": "CCOC(=O)c1ncccc1N",
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"metadata": "{\"annotations\":{\"ID\":\"US20130261086A1;0269;1429062\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1[NH2:12].[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1[NH2:12]\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1[NH2:12].[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1[NH2:12]\"}",
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"inchikey": "BOOMHTFCWOJWFO-UHFFFAOYSA-N",
"smiles": "Nc1cccnc1C(=O)O"
},
"smiles": "Nc1cccnc1C(=O)O",
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{
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"smiles": "CCO"
},
"smiles": "CCO",
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{
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"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
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}
]
}
]
},
{
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"molecule": {
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"smiles": "CC1(C)OB(c2cnn(CC(F)(F)COCc3ccccc3)c2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cnn(CC(F)(F)COCc3ccccc3)c2)OC1(C)C",
"reactionStepId": "sa_d3e613c0ffddede30f089453",
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"smiles": "COB1OC(C)(C)C(C)(C)O1"
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{
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{
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