Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(I)ccc2F)C1
InChiKey
JRBSXAWPYJNUTL-KRWDZBQOSA-N
Route Content Hash
e47de321f4ff3f1cac56797258ff6f44449ded8f830afdcf28bf4ef619846fcf
Route Signature
dc10a8836ed7a1ea15cfdcb9144bade73799971bd36fd1774c6ae65040ebfcd6
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004i01r419ddnsdlv61s",
"signature": "dc10a8836ed7a1ea15cfdcb9144bade73799971bd36fd1774c6ae65040ebfcd6",
"contentHash": "e47de321f4ff3f1cac56797258ff6f44449ded8f830afdcf28bf4ef619846fcf",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004i01r319dd7xmsbjds",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05992",
"moleculeId": "v49xr6rmvpzrii21i68jhbyo",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v49xr6rmvpzrii21i68jhbyo",
"inchikey": "JRBSXAWPYJNUTL-KRWDZBQOSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(I)ccc2F)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004j01r519ddc22m5k91",
"routeId": "cmisc004i01r419ddnsdlv61s",
"moleculeId": "v49xr6rmvpzrii21i68jhbyo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217380A1;0418;391055\",\"rsmi\":\"Cl[C:18](=[O:19])[c:20]1[c:21]([F:22])[cH:23][cH:24][c:25]([I:26])[cH:27]1.[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([NH2:17])[cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[CH2:36]1>CCN(CC)CC.CCOC(C)=O.ClCCl>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([NH:17][C:18](=[O:19])[c:20]3[c:21]([F:22])[cH:23][cH:24][c:25]([I:26])[cH:27]3)[cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[CH2:36]1\"}",
"molecule": {
"id": "v49xr6rmvpzrii21i68jhbyo",
"inchikey": "JRBSXAWPYJNUTL-KRWDZBQOSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(I)ccc2F)C1"
},
"children": [
{
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"moleculeId": "hds2ebvd4vgftxvvef8gsspx",
"parentId": "cmisc004j01r519ddc22m5k91",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217380A1;0417;391054\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:15]([N:14]2[CH2:13][CH2:12][CH2:11][C@H:10]([N:2]([CH3:1])[C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[CH2:26]2)[cH:25][cH:24][c:19]([C:20]([F:21])([F:22])[F:23])[cH:18]1>CO.[Pd]>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([NH2:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]2)[CH2:26]1\"}",
"molecule": {
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"inchikey": "OPXLBHGBBYFNLW-ZDUSSCGKSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2N)C1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217380A1;0416;391053\",\"rsmi\":\"I[CH3:1].[NH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([N+:17](=[O:18])[O-:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]2)[CH2:28]1>CCOCC.CN(C)C=O.O.[HH].[Na+]>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([N+:17](=[O:18])[O-:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]2)[CH2:28]1\"}",
"molecule": {
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"inchikey": "RBBCKQNXUVVAGH-ZDUSSCGKSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1"
},
"children": [
{
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"moleculeId": "ksb854bparbefq0xr94atzqw",
"parentId": "cmisc004j01r819dddj9ot0yh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060217380A1;0611;391124\",\"rsmi\":\"F[c:14]1[c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH: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][CH2:12][NH:13][CH2:27]1>C1CCOC1.O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][CH2:12][N:13]([c:14]2[c:15]([N+:16](=[O:17])[O-:18])[cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26]2)[CH2:27]1\"}",
"molecule": {
"id": "ksb854bparbefq0xr94atzqw",
"inchikey": "WYUBVUUGIYERJI-LBPRGKRZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1"
},
"children": [
{
"id": "cmisc004k01rb19ddc6h340my",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCNC1"
},
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},
{
"id": "cmisc004k01rc19ddmwjn04i0",
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"molecule": {
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"smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1F"
},
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}
]
},
{
"id": "cmisc004j01ra19ddfedxj4hk",
"routeId": "cmisc004i01r419ddnsdlv61s",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc004j01r819dddj9ot0yh",
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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}
]
}
]
},
{
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"isLeaf": true,
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"molecule": {
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"smiles": "O=C(Cl)c1cc(I)ccc1F"
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}
]
}
}