Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1
InChiKey
QHZBTYDOYSICAZ-UHFFFAOYSA-N
Route Signature
3767f3d05825adfdee84cc65f57404609f246c7de8d29aea58e559d936aa0b55
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"signature": "3767f3d05825adfdee84cc65f57404609f246c7de8d29aea58e559d936aa0b55",
"contentHash": "3fc294b41ada74b6506081a4234705567fe842c550afd1bc2721079055e55e96",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_dc78f955ae9d67fbf40c0f2c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02414",
"moleculeId": "sa_19f53159b56859481a40e7e0",
"smiles": "CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_19f53159b56859481a40e7e0",
"inchikey": "QHZBTYDOYSICAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6349",
"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_19f53159b56859481a40e7e0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_19f53159b56859481a40e7e0",
"inchikey": "QHZBTYDOYSICAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1"
},
"smiles": "CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1",
"reactionStepId": "sa_d30c95b39e47a0f484361851",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100197591A1;0664;920160\",\"rsmi\":\"CCO[C:13]([CH2:12][CH2:11][N:10]([c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21][cH:20]1)[C:18]([CH2:15][C:16]#[N:17])=[O:19])=[O:14]>C1=NCCCN(C2CCCCCCCCCC2)CCCCC1.CO>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][CH2:12][C:13]([OH:14])=[C:15]([C:16]#[N:17])[C:18]2=[O:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"CCO[C:13]([CH2:12][CH2:11][N:10]([c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21][cH:20]1)[C:18]([CH2:15][C:16]#[N:17])=[O:19])=[O:14]>C1=NCCCN(C2CCCCCCCCCC2)CCCCC1.CO>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][CH2:12][C:13]([OH:14])=[C:15]([C:16]#[N:17])[C:18]2=[O:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_d30c95b39e47a0f484361851",
"reactionHash": "2c2c4d78f751104fe3f3711391b85e56bbb945e6ecb9eef3277c7924e47e91c4"
},
"children": [
{
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"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_4ded0c1da4f467b22dbbe569",
"parentId": "6349",
"isLeaf": false,
"molecule": {
"id": "sa_4ded0c1da4f467b22dbbe569",
"inchikey": "RSTWRNQJBDTXKE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)CC#N)c1ccc(SC(C)(C)C)cc1"
},
"smiles": "CCOC(=O)CCN(C(=O)CC#N)c1ccc(SC(C)(C)C)cc1",
"reactionStepId": "sa_a0f141b03e7d1365f531ffd9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100197591A1;0663;920159\",\"rsmi\":\"O[C:9](=[O:10])[CH2:11][C:12]#[N:13].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:14]1[cH:15][cH:16][c:17]([S:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1>CC(C)N=C=NC(C)C.CN(C)C=O.CN(C)c1ccncc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][C:12]#[N:13])[c:14]1[cH:15][cH:16][c:17]([S:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"O[C:9](=[O:10])[CH2:11][C:12]#[N:13].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:14]1[cH:15][cH:16][c:17]([S:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1>CC(C)N=C=NC(C)C.CN(C)C=O.CN(C)c1ccncc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][C:12]#[N:13])[c:14]1[cH:15][cH:16][c:17]([S:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_a0f141b03e7d1365f531ffd9",
"reactionHash": "47f1eb9ac797624d4d5b4de96e0698addfea152b7f6c88dacf8e309a6812b45f"
},
"children": [
{
"id": "6351",
"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_67e2c14f500e31066a7106de",
"parentId": "6350",
"isLeaf": false,
"molecule": {
"id": "sa_67e2c14f500e31066a7106de",
"inchikey": "BODDXETVONROJG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNc1ccc(SC(C)(C)C)cc1"
},
"smiles": "CCOC(=O)CCNc1ccc(SC(C)(C)C)cc1",
"reactionStepId": "sa_a1f8a7845d468a2c1a0649f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100197591A1;0661;920158\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7].[NH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1>CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:9]1[cH:10][cH:11][c:12]([S:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7].[NH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1>CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:9]1[cH:10][cH:11][c:12]([S:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_a1f8a7845d468a2c1a0649f2",
"reactionHash": "b5219b57f5aae1d948f94ea8ed755c01049dfaab957d353f52ea170c520b074b"
},
"children": [
{
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"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_167a1e4c9d83b5bfc1544756",
"parentId": "6351",
"isLeaf": true,
"molecule": {
"id": "sa_167a1e4c9d83b5bfc1544756",
"inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCC"
},
"smiles": "C=CC(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6353",
"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_82be792ce3eb2ea9f89147ad",
"parentId": "6351",
"isLeaf": false,
"molecule": {
"id": "sa_82be792ce3eb2ea9f89147ad",
"inchikey": "RIVJAEWJKBJWRF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(N)cc1"
},
"smiles": "CC(C)(C)Sc1ccc(N)cc1",
"reactionStepId": "sa_03d0ab305a420c6b2c4fb856",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100197591A1;0659;920157\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:12][cH:11]1>CCO.Cl.O.[Na+].O.[Sn]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O=[N+:10]([O-])[c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:12][cH:11]1>CCO.Cl.O.[Na+].O.[Sn]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_03d0ab305a420c6b2c4fb856",
"reactionHash": "28c5eed9315ffda58b5730643d02d812a3a9976f2a465745020152a18b546c09"
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"children": [
{
"id": "6354",
"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_8b546e482b352514dab3f472",
"parentId": "6353",
"isLeaf": false,
"molecule": {
"id": "sa_8b546e482b352514dab3f472",
"inchikey": "XDUPGYBBARIWPQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc([N+](=O)[O-])cc1"
},
"smiles": "CC(C)(C)Sc1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_aebb624b55d434fdc2db7d76",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100197591A1;0656;920156\",\"rsmi\":\"F[c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([CH3:4])[SH:5]>CN(C)C=O.O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"F[c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([CH3:4])[SH:5]>CN(C)C=O.O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
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"children": [
{
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"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_2e6e1876b01a035271190a1c",
"parentId": "6354",
"isLeaf": true,
"molecule": {
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"inchikey": "WFQDTOYDVUWQMS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(F)cc1",
"reactionStepId": null,
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{
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"molecule": {
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"inchikey": "WMXCDAVJEZZYLT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S"
},
"smiles": "CC(C)(C)S",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
}
]
}
]
}
]
},
{
"id": "6357",
"routeId": "sa_d4dd9b3a6abc8fa5db0eb1ae",
"moleculeId": "sa_41706ca11cd75c1c72464df0",
"parentId": "6350",
"isLeaf": true,
"molecule": {
"id": "sa_41706ca11cd75c1c72464df0",
"inchikey": "MLIREBYILWEBDM-UHFFFAOYSA-N",
"smiles": "N#CCC(=O)O"
},
"smiles": "N#CCC(=O)O",
"reactionStepId": null,
"template": null,
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}
]
}
]
}
}