Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1
InChiKey
FELRHLQUWBGYCT-UHFFFAOYSA-N
Route Signature
365bf6f87b3df8f13c40c42af99988fe19d506f1cd32dd0d7fc16d1c9c2d1a6f
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwok002hzfddxs0h80an",
"signature": "365bf6f87b3df8f13c40c42af99988fe19d506f1cd32dd0d7fc16d1c9c2d1a6f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwok002gzfddenlceln4",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-07422",
"moleculeId": "q504tbosgai0zc0zk2clrwud",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q504tbosgai0zc0zk2clrwud",
"inchikey": "FELRHLQUWBGYCT-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwok002izfddljyrpjwj",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "q504tbosgai0zc0zk2clrwud",
"parentId": null,
"reactionStepId": "wv32mdyfqd3esz7bg1h4h93e",
"isLeaf": false,
"molecule": {
"id": "q504tbosgai0zc0zk2clrwud",
"inchikey": "FELRHLQUWBGYCT-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2nnc(S)n2Cc2cccc(F)c2)CC1"
},
"reactionStep": {
"id": "wv32mdyfqd3esz7bg1h4h93e",
"reactionHash": "3b37476c76e2bc2be057569266285c47c953900165580f3fe4543ff6d8d28496",
"template": null,
"metadata": "{\"ID\":\"US04761415;;177864\",\"rsmi\":\"O=[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:22][CH2:21]1)[NH:8][NH2:9].[C:10](=[S:11])=[N:12][CH2:13][c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1>CCO>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][c:7]2[n:8][n:9][c:10]([SH:11])[n:12]2[CH2:13][c:14]2[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}"
},
"children": [
{
"id": "cmisbzwok002jzfdd477102p0",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "mkfthio9imom7pgs4uc6iecr",
"parentId": "cmisbzwok002izfddljyrpjwj",
"reactionStepId": "p41zixny3x1pyth9yj3ljbxz",
"isLeaf": false,
"molecule": {
"id": "mkfthio9imom7pgs4uc6iecr",
"inchikey": "FNXGWGAOSHYTSX-UHFFFAOYSA-N",
"smiles": "CN1CCN(CC(O)=NN)CC1"
},
"reactionStep": {
"id": "p41zixny3x1pyth9yj3ljbxz",
"reactionHash": "0606dc7aa8cd6f4e917e1d85e61d4ea515f22317c0904902d2bb9755b9b213b1",
"template": null,
"metadata": "{\"ID\":\"US04761415;;177862\",\"rsmi\":\"CO[C:7]([CH2:6][N:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:12][CH2:11]1)=[O:8].[NH2:9][NH2:10]>CCO.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][C:7](=[O:8])[NH:9][NH2:10])[CH2:11][CH2:12]1\"}"
},
"children": [
{
"id": "cmisbzwol002lzfddvkpc5edi",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "tc69ro96dgdv0ghkrap292ln",
"parentId": "cmisbzwok002jzfdd477102p0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tc69ro96dgdv0ghkrap292ln",
"inchikey": "LGFZMXDFNYFURS-UHFFFAOYSA-N",
"smiles": "COC(=O)CN1CCN(C)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwol002mzfddfpipzqrg",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzwok002jzfdd477102p0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwol002kzfddk1euvhtb",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "lu6axpcj81osyrvvjyntjvnq",
"parentId": "cmisbzwok002izfddljyrpjwj",
"reactionStepId": "n2gjuihml43yw0wklh9hv09o",
"isLeaf": false,
"molecule": {
"id": "lu6axpcj81osyrvvjyntjvnq",
"inchikey": "CCKNPKNHNFDGND-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CN=C=S)c1"
},
"reactionStep": {
"id": "n2gjuihml43yw0wklh9hv09o",
"reactionHash": "3c003d901b34d537281b175698f7fa4d08bbf943e93aad235294b01b8eeebd36",
"template": null,
"metadata": "{\"ID\":\"US04761415;;177863\",\"rsmi\":\"S=[C:9]=[S:10].[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][NH2:8])[cH:11]1>C(=NC1CCCCC1)=NC1CCCCC1.CCOCC>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][N:8]=[C:9]=[S:10])[cH:11]1\"}"
},
"children": [
{
"id": "cmisbzwol002nzfddmi4ttd69",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "bhvzdu2qtbl9a5g46ihw4clq",
"parentId": "cmisbzwol002kzfddk1euvhtb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bhvzdu2qtbl9a5g46ihw4clq",
"inchikey": "QVSVMNXRLWSNGS-UHFFFAOYSA-N",
"smiles": "NCc1cccc(F)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwol002ozfddfv8r0dm9",
"routeId": "cmisbzwok002hzfddxs0h80an",
"moleculeId": "kqyswh1tke9qn6tz6c0wwd7q",
"parentId": "cmisbzwol002kzfddk1euvhtb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kqyswh1tke9qn6tz6c0wwd7q",
"inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N",
"smiles": "S=C=S"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}