Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1
InChiKey
DQFNJHLROMXOMP-UHFFFAOYSA-N
Route Content Hash
f6b0927e933e573af47b30ad639a0cf36eaf9444e155bc43c92fb258f1e8b078
Route Signature
e66f81c4f5ee97c71aeb1b4e46c5893b20e4e9f9a47348fb97dba1a3227af0e9
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": "cmisc004b01q719ddygl94pud",
"signature": "e66f81c4f5ee97c71aeb1b4e46c5893b20e4e9f9a47348fb97dba1a3227af0e9",
"contentHash": "f6b0927e933e573af47b30ad639a0cf36eaf9444e155bc43c92fb258f1e8b078",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004b01q619ddxs2nn8t1",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06686",
"moleculeId": "qc67z23oi3upx19v1tpp0yue",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qc67z23oi3upx19v1tpp0yue",
"inchikey": "DQFNJHLROMXOMP-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004b01q819ddtci923vt",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "qc67z23oi3upx19v1tpp0yue",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630625\",\"rsmi\":\"Cl[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1.[CH3:1][CH2:2][NH2:3]>CCN(C(C)C)C(C)C.CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1.Cl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"}",
"molecule": {
"id": "qc67z23oi3upx19v1tpp0yue",
"inchikey": "DQFNJHLROMXOMP-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"children": [
{
"id": "cmisc004c01q919dd1281p5xp",
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"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc004b01q819ddtci923vt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisc004c01qa19ddp5rnxu3h",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "hqliio3qlms2afcv5i7hvfks",
"parentId": "cmisc004b01q819ddtci923vt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630624\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>ClCCl>[O:1]=[C:2]([Cl:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"}",
"molecule": {
"id": "hqliio3qlms2afcv5i7hvfks",
"inchikey": "GJUSJIGQRDFLMS-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCCN(C(=O)Cc2cccs2)C1"
},
"children": [
{
"id": "cmisc004c01qb19ddqzehas10",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "u8i602lweodgbz8r2u0vbxv5",
"parentId": "cmisc004c01qa19ddp5rnxu3h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630621\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>CCO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"}",
"molecule": {
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"inchikey": "OHKMRQGBHSMNBE-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"children": [
{
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"parentId": "cmisc004c01qb19ddqzehas10",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630614\",\"rsmi\":\"Cl[C:11](=[O:12])[CH2:13][c:14]1[cH:15][cH:16][cH:17][s:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][NH:10][CH2:19]1>CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"}",
"molecule": {
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"inchikey": "NWYHIRYENVSJSF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"children": [
{
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"moleculeId": "drj9varhdw9lgtvfryyur72i",
"parentId": "cmisc004c01qd19ddl18a3k3q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drj9varhdw9lgtvfryyur72i",
"inchikey": "XIWBSOUNZWSFKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCNC1"
},
"children": []
},
{
"id": "cmisc004c01qf19dd6szni1d0",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "qbsazd4197b8lzeg6g73n31m",
"parentId": "cmisc004c01qd19ddl18a3k3q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qbsazd4197b8lzeg6g73n31m",
"inchikey": "AJYXPNIENRLELY-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cc1cccs1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc004c01qc19ddjkofu3ro",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc004c01qa19ddp5rnxu3h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}