Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1
InChiKey
YIGKSDNJFFNBPB-UHFFFAOYSA-N
Route Content Hash
10a669370b24f0362423066e2089a410ccfee44abb6f52664cb2c90ee2a35e90
Route Signature
e56de8ab33fb6b02f6aab01e8152b1d5d09acccbe465b132d14a10eda215751f
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1s00m27qddnp1pje8m",
"signature": "e56de8ab33fb6b02f6aab01e8152b1d5d09acccbe465b132d14a10eda215751f",
"contentHash": "10a669370b24f0362423066e2089a410ccfee44abb6f52664cb2c90ee2a35e90",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1s00m17qdd774ajdwb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07978",
"moleculeId": "pwmkni2vvrlz86z5z7em1eei",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pwmkni2vvrlz86z5z7em1eei",
"inchikey": "YIGKSDNJFFNBPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1s00m37qddmesmshok",
"routeId": "cmisc0a1s00m27qddnp1pje8m",
"moleculeId": "pwmkni2vvrlz86z5z7em1eei",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084679A1;0190;343041\",\"rsmi\":\"O[CH2:13][CH2:14][CH2:15][N:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:22][c:23]2[cH:24][cH:25]1>C1CCOC1.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]3)[cH:22][c:23]2[cH:24][cH:25]1\"}",
"molecule": {
"id": "pwmkni2vvrlz86z5z7em1eei",
"inchikey": "YIGKSDNJFFNBPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2cc(OCCCN3CCCCC3)ccc2n1"
},
"children": [
{
"id": "cmisc0a1t00m47qddmfy3gwkf",
"routeId": "cmisc0a1s00m27qddnp1pje8m",
"moleculeId": "sj2fwbnoeg7qhyiujw5b2t3y",
"parentId": "cmisc0a1s00m37qddmesmshok",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084679A1;0180;343038\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[cH:15][cH:16]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[cH:15][cH:16]1\"}",
"molecule": {
"id": "sj2fwbnoeg7qhyiujw5b2t3y",
"inchikey": "GQHGGMDTSDNMEN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2cc(O)ccc2n1"
},
"children": [
{
"id": "cmisc0a1t00m67qdd0m8yroa8",
"routeId": "cmisc0a1s00m27qddnp1pje8m",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0a1t00m47qddmfy3gwkf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc0a1t00m77qddredjaxsz",
"routeId": "cmisc0a1s00m27qddnp1pje8m",
"moleculeId": "w379qojawj9y4vmoddu348ab",
"parentId": "cmisc0a1t00m47qddmfy3gwkf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084679A1;0178;343037\",\"rsmi\":\"C[O:10][c:9]1[cH:8][cH:7][c:6]2[n:5][c:4]([C:2](=[O:1])[OH:3])[cH:14][cH:13][c:12]2[cH:11]1>Br.Cl.O.N.O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([OH:10])[cH:11][c:12]2[cH:13][cH:14]1\"}",
"molecule": {
"id": "w379qojawj9y4vmoddu348ab",
"inchikey": "KVQARDYXZJGMFU-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2cc(O)ccc2n1"
},
"children": [
{
"id": "cmisc0a1t00m87qddj8na9kbc",
"routeId": "cmisc0a1s00m27qddnp1pje8m",
"moleculeId": "epaw1n3s2s0sqy7itik6llrx",
"parentId": "cmisc0a1t00m77qddredjaxsz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "epaw1n3s2s0sqy7itik6llrx",
"inchikey": "YXPYIZUQEDQMPS-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(C(=O)O)ccc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a1t00m57qddyky8t6an",
"routeId": "cmisc0a1s00m27qddnp1pje8m",
"moleculeId": "lwloxm0cs9adc27or8xgtfjz",
"parentId": "cmisc0a1s00m37qddmesmshok",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lwloxm0cs9adc27or8xgtfjz",
"inchikey": "PLRXAFVBCHEMGD-UHFFFAOYSA-N",
"smiles": "OCCCN1CCCCC1"
},
"children": []
}
]
}
}