Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(=O)N2CC(C(=O)N3CCCN(C(C)C)CC3)C2)cn1
InChiKey
MOAGRQKOSLBPAM-UHFFFAOYSA-N
Route Content Hash
2c38150cd2a130d81a803148a4a6aae272c3ef34f0b5ff0750a6920f6c8a3fc1
Route Signature
2bbe9aca97da43260109f50849d4b84edba76950a519e275e6e5e469f3cc78e4
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc084502645iddmaowape9",
"signature": "2bbe9aca97da43260109f50849d4b84edba76950a519e275e6e5e469f3cc78e4",
"contentHash": "2c38150cd2a130d81a803148a4a6aae272c3ef34f0b5ff0750a6920f6c8a3fc1",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084502635iddeddmu099",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00957",
"moleculeId": "s9m4e868thge4c4nuwe5rb9w",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "s9m4e868thge4c4nuwe5rb9w",
"inchikey": "MOAGRQKOSLBPAM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)N2CC(C(=O)N3CCCN(C(C)C)CC3)C2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084602655idd176ymqem",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "s9m4e868thge4c4nuwe5rb9w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040952A1;0757;1179125\",\"rsmi\":\"O=[C:18]([CH3:19])[CH3:20].[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH:10]([C:11](=[O:12])[N:13]3[CH2:14][CH2:15][CH2:16][NH:17][CH2:21][CH2:22]3)[CH2:23]2)[cH:24][n:25]1>CCO.[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH:10]([C:11](=[O:12])[N:13]3[CH2:14][CH2:15][CH2:16][N:17]([CH:18]([CH3:19])[CH3:20])[CH2:21][CH2:22]3)[CH2:23]2)[cH:24][n:25]1\"}",
"molecule": {
"id": "s9m4e868thge4c4nuwe5rb9w",
"inchikey": "MOAGRQKOSLBPAM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)N2CC(C(=O)N3CCCN(C(C)C)CC3)C2)cn1"
},
"children": [
{
"id": "cmisc084602665iddwnftp57w",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc084602655idd176ymqem",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"children": []
},
{
"id": "cmisc084602675iddmpshdjgk",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "cxsic447jq5w7b2cja2ngvkf",
"parentId": "cmisc084602655idd176ymqem",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040952A1;0754;1179124\",\"rsmi\":\"CC(C)(C)OC(=O)[N:17]1[CH2:16][CH2:15][CH2:14][N:13]([C:11]([CH:10]2[CH2:9][N:8]([C:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[n:22][cH:21]3)=[O:7])[CH2:20]2)=[O:12])[CH2:19][CH2:18]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH:10]([C:11](=[O:12])[N:13]3[CH2:14][CH2:15][CH2:16][NH:17][CH2:18][CH2:19]3)[CH2:20]2)[cH:21][n:22]1\"}",
"molecule": {
"id": "cxsic447jq5w7b2cja2ngvkf",
"inchikey": "QBZKCTXFSDCMHW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)N2CC(C(=O)N3CCCNCC3)C2)cn1"
},
"children": [
{
"id": "cmisc084602685iddzoa7un7e",
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"moleculeId": "kdtmf2o4kmdhommylfo4lm9y",
"parentId": "cmisc084602675iddmpshdjgk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040952A1;0751;1179123\",\"rsmi\":\"Cl[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[n:29][cH:28]1)=[O:7].[NH:8]1[CH2:9][CH:10]([C:11](=[O:12])[N:13]2[CH2:14][CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[CH2:27]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH:10]([C:11](=[O:12])[N:13]3[CH2:14][CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]3)[CH2:27]2)[cH:28][n:29]1\"}",
"molecule": {
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"inchikey": "AGYSIZGXYWFEIR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)N2CC(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)C2)cn1"
},
"children": [
{
"id": "cmisc084602695iddumzgxn66",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "rl28x6ypnc350862j9y562xg",
"parentId": "cmisc084602685iddzoa7un7e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040952A1;0748;1179122\",\"rsmi\":\"O=C(OCc1ccccc1)[N:17]1[CH2:16][CH:15]([C:13]([N:12]2[CH2:11][CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:20][CH2:19]2)=[O:14])[CH2:18]1>CCO.N#N.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][N:12]([C:13](=[O:14])[CH:15]2[CH2:16][NH:17][CH2:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "rl28x6ypnc350862j9y562xg",
"inchikey": "QRJYAOTXWZATJK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(C(=O)C2CNC2)CC1"
},
"children": [
{
"id": "cmisc0847026b5iddhg4hkczh",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "ykwvk7lvx8qahesvll7dh9m6",
"parentId": "cmisc084602695iddumzgxn66",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ykwvk7lvx8qahesvll7dh9m6",
"inchikey": "SQQJMPSLCGLUFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(C(=O)C2CN(C(=O)OCc3ccccc3)C2)CC1"
},
"children": []
}
]
},
{
"id": "cmisc0846026a5iddbsgcxyz3",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "ner1v1l8l7xgad4uh7kq2rb3",
"parentId": "cmisc084602685iddzoa7un7e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040952A1;0801;1179132\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:8].O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[n:10][cH:9]1)=[O:7]>CN(C)C=O.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[Cl:8])[cH:9][n:10]1\"}",
"molecule": {
"id": "ner1v1l8l7xgad4uh7kq2rb3",
"inchikey": "AASOBSCZLSEAQQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Cl)cn1"
},
"children": [
{
"id": "cmisc0847026c5iddmni02m7o",
"routeId": "cmisc084502645iddmaowape9",
"moleculeId": "gwenrcjrc2uy73q6pm9o2xrz",
"parentId": "cmisc0846026a5iddbsgcxyz3",
"isLeaf": true,
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"molecule": {
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"smiles": "Cc1ccc(C(=O)O)cn1"
},
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},
{
"id": "cmisc0847026d5idd2dvynz1y",
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"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc0846026a5iddbsgcxyz3",
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"molecule": {
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"smiles": "O=C(Cl)C(=O)Cl"
},
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}
]
}
]
}
]
}
]
}
}