Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C#N)c1
InChiKey
OWNGTBGZOBXYPE-WMLDXEAASA-N
Route Content Hash
d885e1d320620d5b546080cc02fb4fa9150dbae99c37bf6202eacbcc95a9f6bc
Route Signature
bddfd9bb72b911f75b290fe0e2fbea922c3d5e05b96eb1cd070a5f58ec0eb55f
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07te011g5iddbjn3dd3i",
"signature": "bddfd9bb72b911f75b290fe0e2fbea922c3d5e05b96eb1cd070a5f58ec0eb55f",
"contentHash": "d885e1d320620d5b546080cc02fb4fa9150dbae99c37bf6202eacbcc95a9f6bc",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07te011f5iddv2x1zauc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06378",
"moleculeId": "nq2a3t3x7yhpkej2dkywrh30",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nq2a3t3x7yhpkej2dkywrh30",
"inchikey": "OWNGTBGZOBXYPE-WMLDXEAASA-N",
"smiles": "COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C#N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07te011h5idd3xpdugu2",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "nq2a3t3x7yhpkej2dkywrh30",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243336A1;0730;1570908\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:19][C@@H:18]1[C@H:11]([NH:10][c:9]2[cH:8][c:7]([NH:6][c:5]3[cH:4][c:3]([O:2][CH3:1])[cH:28][c:26]([CH3:27])[n:25]3)[c:22]([C:23]#[N:24])[n:21][cH:20]2)[CH2:12][S:13](=[O:14])(=[O:15])[CH2:16][CH2:17]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][c:7]2[cH:8][c:9]([NH:10][C@@H:11]3[CH2:12][S:13](=[O:14])(=[O:15])[CH2:16][CH2:17][C@@H:18]3[NH2:19])[cH:20][n:21][c:22]2[C:23]#[N:24])[n:25][c:26]([CH3:27])[cH:28]1\"}",
"molecule": {
"id": "nq2a3t3x7yhpkej2dkywrh30",
"inchikey": "OWNGTBGZOBXYPE-WMLDXEAASA-N",
"smiles": "COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C#N)c1"
},
"children": [
{
"id": "cmisc07te011i5idd35tsdan3",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "cb0e6eqhz3xozd7bmqa392dd",
"parentId": "cmisc07te011h5idd3xpdugu2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243336A1;0729;1570907\",\"rsmi\":\"Br[c:7]1[c:8]([C:9]#[N:10])[n:11][cH:12][c:13]([NH:14][C@@H:15]2[CH2:16][S:17](=[O:18])(=[O:19])[CH2:20][CH2:21][C@@H:22]2[NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[cH:31]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[n:32][c:33]([CH3:34])[cH:35]1>O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][c:7]2[c:8]([C:9]#[N:10])[n:11][cH:12][c:13]([NH:14][C@@H:15]3[CH2:16][S:17](=[O:18])(=[O:19])[CH2:20][CH2:21][C@@H:22]3[NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[cH:31]2)[n:32][c:33]([CH3:34])[cH:35]1\"}",
"molecule": {
"id": "cb0e6eqhz3xozd7bmqa392dd",
"inchikey": "FAFYIPXBVJGLPQ-FXAWDEMLSA-N",
"smiles": "COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3NC(=O)OC(C)(C)C)cnc2C#N)c1"
},
"children": [
{
"id": "cmisc07tf011j5iddq1g0ss7i",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "sfqs5r4u5s3h4dxf85g9j4ds",
"parentId": "cmisc07te011i5idd35tsdan3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243336A1;0727;1570905\",\"rsmi\":\"F[c:18]1[cH:19][c:20]([Br:21])[c:22]([C:23]#[N:24])[n:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][S:12](=[O:13])(=[O:14])[CH2:15][C@H:16]1[NH2:17]>CCN(C(C)C)C(C)C.CN1CCCC1=O.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][S:12](=[O:13])(=[O:14])[CH2:15][C@H:16]1[NH:17][c:18]1[cH:19][c:20]([Br:21])[c:22]([C:23]#[N:24])[n:25][cH:26]1\"}",
"molecule": {
"id": "sfqs5r4u5s3h4dxf85g9j4ds",
"inchikey": "QLCHMRFBVSRGBR-GXTWGEPZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)C[C@H]1Nc1cnc(C#N)c(Br)c1"
},
"children": [
{
"id": "cmisc07tf011l5iddtcvotycz",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "c2nzcy9f4779f8n2uug2s69o",
"parentId": "cmisc07tf011j5iddq1g0ss7i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c2nzcy9f4779f8n2uug2s69o",
"inchikey": "POPSAHJDHHOFHE-SFYZADRCSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)C[C@H]1N"
},
"children": []
},
{
"id": "cmisc07tf011m5iddgxznjkxz",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "xs0sig4ratsndn39l27i62uh",
"parentId": "cmisc07tf011j5iddq1g0ss7i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xs0sig4ratsndn39l27i62uh",
"inchikey": "OLOSREGULYFXDD-UHFFFAOYSA-N",
"smiles": "N#Cc1ncc(F)cc1Br"
},
"children": []
}
]
},
{
"id": "cmisc07tf011k5idd6rl5c0ts",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "h17f3piyldno936v4a53p4o6",
"parentId": "cmisc07te011i5idd35tsdan3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243336A1;0527;1570792\",\"rsmi\":\"Cl[c:3]1[cH:4][c:5]([NH2:6])[n:7][c:8]([CH3:9])[cH:10]1.[CH3:1][OH:2]>Cl.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[n:7][c:8]([CH3:9])[cH:10]1\"}",
"molecule": {
"id": "h17f3piyldno936v4a53p4o6",
"inchikey": "GUBJWEDCKXFBJN-UHFFFAOYSA-N",
"smiles": "COc1cc(C)nc(N)c1"
},
"children": [
{
"id": "cmisc07tf011n5iddrgqi8bny",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc07tf011k5idd6rl5c0ts",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc07tf011o5iddumtkv252",
"routeId": "cmisc07te011g5iddbjn3dd3i",
"moleculeId": "ugg519w7e000al4ccilovxcc",
"parentId": "cmisc07tf011k5idd6rl5c0ts",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ugg519w7e000al4ccilovxcc",
"inchikey": "IKKMKJOVXQEEHS-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)cc(N)n1"
},
"children": []
}
]
}
]
}
]
}
}