Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)C)nn12
InChiKey
FBOBBIQRVQOSMF-UHFFFAOYSA-N
Route Content Hash
bf6750bd7c0c9e5778f8601a0d59355e6480823d448627c11e891db48ea038e2
Route Signature
b3604c8a0adf1335b759449526281520286c411266e15ffcafcf0b54f0e4a576
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b4v04se7qddy7rtzeb1",
"signature": "b3604c8a0adf1335b759449526281520286c411266e15ffcafcf0b54f0e4a576",
"contentHash": "bf6750bd7c0c9e5778f8601a0d59355e6480823d448627c11e891db48ea038e2",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4u04sd7qddc6uiotcx",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00250",
"moleculeId": "tzwcxeducwhqpzgy8ayubvbn",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tzwcxeducwhqpzgy8ayubvbn",
"inchikey": "FBOBBIQRVQOSMF-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)C)nn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b4w04sf7qddbxxz8lqh",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "tzwcxeducwhqpzgy8ayubvbn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0379;846427\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:7]([c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[n:25]3[c:18]2[cH:19][c:20]([CH:21]([CH3:22])[CH3:23])[n:24]3)=[O:8])cc1.[NH2:9][c:10]1[c:11]([Cl:12])[cH:13][n:14][cH:15][c:16]1[Cl:17]>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[c:11]([Cl:12])[cH:13][n:14][cH:15][c:16]2[Cl:17])[c:18]2[cH:19][c:20]([CH:21]([CH3:22])[CH3:23])[n:24][n:25]12\"}",
"molecule": {
"id": "tzwcxeducwhqpzgy8ayubvbn",
"inchikey": "FBOBBIQRVQOSMF-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4w04sg7qddkznwe926",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "cxpyypwusoki9cvrb6qh4wua",
"parentId": "cmisc0b4w04sf7qddbxxz8lqh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0376;846426\",\"rsmi\":\"O[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[OH:9])[c:19]2[cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[n:25][n:26]12>CCN=C=NCCCN(C)C.CN(C)c1ccccn1.Cl.ClCCl.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[O:9][c:10]2[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]2)[c:19]2[cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[n:25][n:26]12\"}",
"molecule": {
"id": "cxpyypwusoki9cvrb6qh4wua",
"inchikey": "USQZZIXXZBBPGK-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cc(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4w04si7qddal72pidi",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "s4mly97p59zbyxoesu2fy266",
"parentId": "cmisc0b4w04sg7qddkznwe926",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0373;846425\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:7]=[O:8])[c:10]2[cH:11][c:12]([CH:13]([CH3:14])[CH3:15])[n:16][n:17]12.[OH2:9]>O.O=[N+]([O-])O.[Ag+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[OH:9])[c:10]2[cH:11][c:12]([CH:13]([CH3:14])[CH3:15])[n:16][n:17]12\"}",
"molecule": {
"id": "s4mly97p59zbyxoesu2fy266",
"inchikey": "PPOLRTCKWXWFDN-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)O)c2cc(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4w04sk7qdd1zpz91al",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "zwo7xj2tthh3fk659y28t2w3",
"parentId": "cmisc0b4w04si7qddal72pidi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0370;846424\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[c:9]2[cH:10][c:11]([CH:12]([CH3:13])[CH3:14])[n:15][n:16]12>ClC(Cl)Cl.[Mn+4].[O-2].[O-2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:7]=[O:8])[c:9]2[cH:10][c:11]([CH:12]([CH3:13])[CH3:14])[n:15][n:16]12\"}",
"molecule": {
"id": "zwo7xj2tthh3fk659y28t2w3",
"inchikey": "RZTANVXXIDNRJY-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)c2cc(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4w04sm7qddzlr875jp",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "bxpf9oww9g59xfrfbr247cbk",
"parentId": "cmisc0b4w04sk7qdd1zpz91al",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0367;846423\",\"rsmi\":\"O=C(O)[c:10]1[c:9]2[c:6]([CH2:7][OH:8])[cH:5][cH:4][c:3]([O:2][CH3:1])[n:16]2[n:15][c:11]1[CH:12]([CH3:13])[CH3:14]>Clc1ccccc1Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[c:9]2[cH:10][c:11]([CH:12]([CH3:13])[CH3:14])[n:15][n:16]12\"}",
"molecule": {
"id": "bxpf9oww9g59xfrfbr247cbk",
"inchikey": "OBMHJKUWMNDWSJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c2cc(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4x04sn7qddqtuq7c7k",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "qc3u1hk6viu07x60cjnsk4g1",
"parentId": "cmisc0b4w04sm7qddzlr875jp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0364;846422\",\"rsmi\":\"c1ccc(C[O:13][C:11]([c:10]2[c:9]3[c:6]([CH2:7][OH:8])[cH:5][cH:4][c:3]([O:2][CH3:1])[n:19]3[n:18][c:14]2[CH:15]([CH3:16])[CH3:17])=[O:12])cc1>CCO.O.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[c:9]2[c:10]([C:11](=[O:12])[OH:13])[c:14]([CH:15]([CH3:16])[CH3:17])[n:18][n:19]12\"}",
"molecule": {
"id": "qc3u1hk6viu07x60cjnsk4g1",
"inchikey": "AMNRXVURESTCRB-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c2c(C(=O)O)c(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4x04so7qddmou4jhx4",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "lmwx35k1bji2b8jz14sbicu1",
"parentId": "cmisc0b4x04sn7qddqtuq7c7k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100056791A1;0361;846421\",\"rsmi\":\"[C:10]([C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)#[C:21][CH:22]([CH3:23])[CH3:24].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][n+:26]1[NH2:25]>CN(C)C=O.Cc1cc(C)c(S(=O)(=O)O)c(C)c1.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[c:9]2[c:10]([C:11](=[O:12])[O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]([CH:22]([CH3:23])[CH3:24])[n:25][n:26]12\"}",
"molecule": {
"id": "lmwx35k1bji2b8jz14sbicu1",
"inchikey": "BCJWARBVQJVCCL-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c2c(C(=O)OCc3ccccc3)c(C(C)C)nn12"
},
"children": [
{
"id": "cmisc0b4x04sp7qddye1o0dj6",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "m41wwvhr41eb2xe6yigf2els",
"parentId": "cmisc0b4x04so7qddmou4jhx4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m41wwvhr41eb2xe6yigf2els",
"inchikey": "PEVBBGQSDWAZSW-UHFFFAOYSA-N",
"smiles": "CC(C)C#CC(=O)OCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0b4x04sq7qdddzx8b9ry",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "gmw09lnljoss6cnecjhu3czb",
"parentId": "cmisc0b4x04so7qddmou4jhx4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gmw09lnljoss6cnecjhu3czb",
"inchikey": "NSSRORRHQJZAQU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c[n+]1N"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0b4w04sl7qddxbi7by9d",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0b4w04si7qddal72pidi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisc0b4w04sj7qddoykvwqu9",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "j1vri3t93bmuh93yl9cxfx8i",
"parentId": "cmisc0b4w04sg7qddkznwe926",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j1vri3t93bmuh93yl9cxfx8i",
"inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0b4w04sh7qdd1os9yz0s",
"routeId": "cmisc0b4v04se7qddy7rtzeb1",
"moleculeId": "jbid43wkpiaf63mtjnrin32t",
"parentId": "cmisc0b4w04sf7qddbxxz8lqh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jbid43wkpiaf63mtjnrin32t",
"inchikey": "ISIQAMHROGZHOV-UHFFFAOYSA-N",
"smiles": "N=c1c(Cl)c[nH]cc1Cl"
},
"children": []
}
]
}
}