Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccccc2NC(=O)C(O)c2ccc(C)cc2)cc1OC
InChiKey
YYOOTBRXGVNNQJ-UHFFFAOYSA-N
Route Signature
319ca72222fa704da916c805bf2658d564d7d01fe8b6d001987dd298ac78d075
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aei01w27qdd2g12bzjw",
"signature": "319ca72222fa704da916c805bf2658d564d7d01fe8b6d001987dd298ac78d075",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aei01w17qddzad1ze0v",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07969",
"moleculeId": "kojrutd9ql52i45w68t1gug6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kojrutd9ql52i45w68t1gug6",
"inchikey": "YYOOTBRXGVNNQJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccccc2NC(=O)C(O)c2ccc(C)cc2)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aej01w37qdd10v3vr2i",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "kojrutd9ql52i45w68t1gug6",
"parentId": null,
"reactionStepId": "dnbujymsu4ks2q2lmkrgt1ki",
"isLeaf": false,
"molecule": {
"id": "kojrutd9ql52i45w68t1gug6",
"inchikey": "YYOOTBRXGVNNQJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccccc2NC(=O)C(O)c2ccc(C)cc2)cc1OC"
},
"reactionStep": {
"id": "dnbujymsu4ks2q2lmkrgt1ki",
"reactionHash": "118bc494e1f0467de742b7b7f9e70d366b745185d5f5f2d86490cb180e205e9d",
"template": null,
"metadata": "{\"ID\":\"US20050192359A1;0440;279870\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8](-[c:9]2[c:10]([NH:11][C:12](=[O:13])[C:14](=[O:15])[c:16]3[cH:17][cH:18][c:19]([CH3:20])[cH:21][cH:22]3)[cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1>CCO.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8](-[c:9]2[c:10]([NH:11][C:12](=[O:13])[CH:14]([OH:15])[c:16]3[cH:17][cH:18][c:19]([CH3:20])[cH:21][cH:22]3)[cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc0aej01w47qddfhuu6j1a",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "d99iv96950uwtyv8aptmygxt",
"parentId": "cmisc0aej01w37qdd10v3vr2i",
"reactionStepId": "ro3bzxqlctxq4i7p3ejbs3ef",
"isLeaf": false,
"molecule": {
"id": "d99iv96950uwtyv8aptmygxt",
"inchikey": "GUVLGQOWXRZUIZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccccc2NC(=O)C(=O)c2ccc(C)cc2)cc1OC"
},
"reactionStep": {
"id": "ro3bzxqlctxq4i7p3ejbs3ef",
"reactionHash": "aaab2c31217c74a85112c8a7b625767dbcc89fdd49d742ac68204330b84bfbcb",
"template": null,
"metadata": "{\"ID\":\"US20050192359A1;0438;279869\",\"rsmi\":\"Cl[C:12](=[O:13])[C:14](=[O:15])[c:16]1[cH:17][cH:18][c:19]([CH3:20])[cH:21][cH:22]1.[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8](-[c:9]2[c:10]([NH2:11])[cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1>C1CCOC1.CCN(CC)CC.O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8](-[c:9]2[c:10]([NH:11][C:12](=[O:13])[C:14](=[O:15])[c:16]3[cH:17][cH:18][c:19]([CH3:20])[cH:21][cH:22]3)[cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc0aek01w57qdd4x6a53c1",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "t3yamjt4amu3fc5cgw6arpoo",
"parentId": "cmisc0aej01w47qddfhuu6j1a",
"reactionStepId": "cgaaqe1x5863yr6hl0hzr4n2",
"isLeaf": false,
"molecule": {
"id": "t3yamjt4amu3fc5cgw6arpoo",
"inchikey": "JSGCFAJCBRHKFO-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccccc2N)cc1OC"
},
"reactionStep": {
"id": "cgaaqe1x5863yr6hl0hzr4n2",
"reactionHash": "fc59dad1da4d13c43c60755da04fc69a5e7ed65c1e5905289a896a4411f88f1a",
"template": null,
"metadata": "{\"ID\":\"US20050192359A1;0458;279879\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9](-[c:8]2[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:17][cH:16]2)[cH:15][cH:14][cH:13][cH:12]1>Cc1ccccc1.NN.O.[Pt]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8](-[c:9]2[c:10]([NH2:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc0aek01w77qdd389qnswc",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "p1kfkw1sfr24paiq4yhfpzq8",
"parentId": "cmisc0aek01w57qdd4x6a53c1",
"reactionStepId": "q5kbyfcmhfey918wd4144irl",
"isLeaf": false,
"molecule": {
"id": "p1kfkw1sfr24paiq4yhfpzq8",
"inchikey": "VWVLNZIZYFAJCA-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccccc2[N+](=O)[O-])cc1OC"
},
"reactionStep": {
"id": "q5kbyfcmhfey918wd4144irl",
"reactionHash": "5de5af291b82bdc2a08ecfab609ff1242086b37c0502e4c521c8aae72b409c62",
"template": null,
"metadata": "{\"ID\":\"US20050192359A1;0456;279878\",\"rsmi\":\"Br[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][cH:16][cH:17]1.OB(O)O[c:8]1[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:19][cH:18]1>COCCOC.O.O=P(O)(O)O.[K+].[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8](-[c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}"
},
"children": [
{
"id": "cmisc0aek01w87qddorih2aa1",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "wk0x7jhq1zi0fkp4ire3h1lg",
"parentId": "cmisc0aek01w77qdd389qnswc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wk0x7jhq1zi0fkp4ire3h1lg",
"inchikey": "YXLFYBXQEZHFDD-UHFFFAOYSA-N",
"smiles": "COc1ccc(OB(O)O)cc1OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aek01w97qddt3v117c1",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "cen71di1c9tntxm0jz05h1mb",
"parentId": "cmisc0aek01w77qdd389qnswc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cen71di1c9tntxm0jz05h1mb",
"inchikey": "ORPVVAKYSXQCJI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0aek01w67qddgj6atbgz",
"routeId": "cmisc0aei01w27qdd2g12bzjw",
"moleculeId": "ag087p11kzl7wz80bv8sooe0",
"parentId": "cmisc0aej01w47qddfhuu6j1a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ag087p11kzl7wz80bv8sooe0",
"inchikey": "RGXFIUMDEHFGIK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)C(=O)Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}