Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChiKey
HACMLTQTHAZCLX-UHFFFAOYSA-N
Route Content Hash
6c9b7968e75116213c0c3e0755953af6b3125711a99282e686129f55da4c1f50
Route Signature
3f7167ee60e9359b32d7de5a191469f2788c99d4bdf48a6732febbec87e63799
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": "cmisbzwuz00okzfdd4emtw0g7",
"signature": "3f7167ee60e9359b32d7de5a191469f2788c99d4bdf48a6732febbec87e63799",
"contentHash": "6c9b7968e75116213c0c3e0755953af6b3125711a99282e686129f55da4c1f50",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwuz00ojzfddb2vntcln",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00576",
"moleculeId": "bqad4lbnrhia9rdgve5htztw",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bqad4lbnrhia9rdgve5htztw",
"inchikey": "HACMLTQTHAZCLX-UHFFFAOYSA-N",
"smiles": "COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwuz00olzfdd3a9r5r6y",
"routeId": "cmisbzwuz00okzfdd4emtw0g7",
"moleculeId": "bqad4lbnrhia9rdgve5htztw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0640;1339667\",\"rsmi\":\"F[c:27]1[c:23]([N+:24](=[O:25])[O-:26])[cH:22][c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][n:13]([CH3:14])[c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]34)[n:21]2)[c:3]([O:2][CH3:1])[cH:35]1.[NH:28]1[CH2:29][CH2:30][N:31]([CH3:32])[CH2:33][CH2:34]1>CC(=O)N(C)C.CCN(C(C)C)C(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][n:13]([CH3:14])[c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]34)[n:21]2)[cH:22][c:23]([N+:24](=[O:25])[O-:26])[c:27]([N:28]2[CH2:29][CH2:30][N:31]([CH3:32])[CH2:33][CH2:34]2)[cH:35]1\"}",
"molecule": {
"id": "bqad4lbnrhia9rdgve5htztw",
"inchikey": "HACMLTQTHAZCLX-UHFFFAOYSA-N",
"smiles": "COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
},
"children": [
{
"id": "cmisbzwuz00omzfdd1uihqrgs",
"routeId": "cmisbzwuz00okzfdd4emtw0g7",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisbzwuz00olzfdd3a9r5r6y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisbzwuz00onzfddf92zep3h",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0659;1339684\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][cH:9][c:10](-[c:11]2[cH:12][n:13]([CH3:14])[c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]23)[n:21]1.[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:22][c:23]([N+:24](=[O:25])[O-:26])[c:27]([F:28])[cH:29]1>CCCC(C)O.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][O:2][c:3]1[c:4]([NH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][n:13]([CH3:14])[c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]34)[n:21]2)[cH:22][c:23]([N+:24](=[O:25])[O-:26])[c:27]([F:28])[cH:29]1\"}",
"molecule": {
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"inchikey": "SZTYQQYYIMVETL-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1"
},
"children": [
{
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"moleculeId": "euyjlojgkxdx4bazlbrldsgl",
"parentId": "cmisbzwuz00onzfddf92zep3h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0547;1339593\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:11]([F:12])[cH:13]1.O[N+:8](=[O:9])[O-:10]>O=S(=O)(O)O.[K+].N.O>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([F:12])[cH:13]1\"}",
"molecule": {
"id": "euyjlojgkxdx4bazlbrldsgl",
"inchikey": "FYSIGSQCZXQTIH-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c([N+](=O)[O-])cc1N"
},
"children": [
{
"id": "cmisbzwv000oqzfddgdnklf3m",
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"moleculeId": "umqwkieyvuy5rk5ib1a3r8tc",
"parentId": "cmisbzwv000oozfdds2bsmmau",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BNRRMRUVYDETQC-UHFFFAOYSA-N",
"smiles": "COc1cc(F)ccc1N"
},
"children": []
},
{
"id": "cmisbzwv000orzfddvkkkudj7",
"routeId": "cmisbzwuz00okzfdd4emtw0g7",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisbzwv000oozfdds2bsmmau",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
},
{
"id": "cmisbzwv000opzfddn5knfbc1",
"routeId": "cmisbzwuz00okzfdd4emtw0g7",
"moleculeId": "af5hc1oh4y2ggiabp6jhxek5",
"parentId": "cmisbzwuz00onzfddf92zep3h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0660;1339685\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][c:4](-[c:5]2[n:6][c:7]([Cl:8])[n:9][cH:10][cH:11]2)[c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12>C1CCOC1.[HH].[Na+]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[n:6][c:7]([Cl:8])[n:9][cH:10][cH:11]2)[c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12\"}",
"molecule": {
"id": "af5hc1oh4y2ggiabp6jhxek5",
"inchikey": "IIBWXYHPBMUNJP-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2ccnc(Cl)n2)c2ccccc21"
},
"children": [
{
"id": "cmisbzwv000oszfdd75oxb2el",
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzwv000otzfdd66l9jnkq",
"routeId": "cmisbzwuz00okzfdd4emtw0g7",
"moleculeId": "hxfh8kee70c8b2h3s31r3jkp",
"parentId": "cmisbzwv000opzfddn5knfbc1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130053409A1;0662;1339686\",\"rsmi\":\"Cl[c:6]1[cH:5][cH:4][n:3][c:2]([Cl:1])[n:16]1.[cH:7]1[cH:8][nH:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12>C[Mg+].ClCCCl.Br>[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:7]2[cH:8][nH:9][c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]23)[n:16]1\"}",
"molecule": {
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"inchikey": "YJGKIMCJZOZIOQ-UHFFFAOYSA-N",
"smiles": "Clc1nccc(-c2c[nH]c3ccccc23)n1"
},
"children": [
{
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"parentId": "cmisbzwv000otzfdd66l9jnkq",
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"molecule": {
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"smiles": "Clc1ccnc(Cl)n1"
},
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},
{
"id": "cmisbzwv100ovzfdd6zj6gu9y",
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"smiles": "c1ccc2[nH]ccc2c1"
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}
]
}
]
}
]
}
]
}
}