Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NNC(=S)NCCCN1CCCCC1)c1ccc(NC(=O)c2ccccc2F)cc1
InChiKey
IMMPQUKZYSUVBZ-UHFFFAOYSA-N
Route Content Hash
ea3c147d3e37d7791d395a28e3cdd0e3673e9573ee1338f2ddb71666589a77ad
Route Signature
54ac06f5c95f7d9a91b7aed43132160f66224064ad6272bfc921cc18ad20b1d8
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vl019q5idd38so00iv",
"signature": "54ac06f5c95f7d9a91b7aed43132160f66224064ad6272bfc921cc18ad20b1d8",
"contentHash": "ea3c147d3e37d7791d395a28e3cdd0e3673e9573ee1338f2ddb71666589a77ad",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vl019p5iddpukb86yb",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01800",
"moleculeId": "zvszfefm6nztvbdwnrld7ue8",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zvszfefm6nztvbdwnrld7ue8",
"inchikey": "IMMPQUKZYSUVBZ-UHFFFAOYSA-N",
"smiles": "O=C(NNC(=S)NCCCN1CCCCC1)c1ccc(NC(=O)c2ccccc2F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vm019r5iddpns2sayv",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "zvszfefm6nztvbdwnrld7ue8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105217A1;0216;693347\",\"rsmi\":\"[C:5](=[S:6])=[N:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]1.[O:1]=[C:2]([NH:3][NH2:4])[c:17]1[cH:18][cH:19][c:20]([NH:21][C:22](=[O:23])[c:24]2[c:25]([F:26])[cH:27][cH:28][cH:29][cH:30]2)[cH:31][cH:32]1>CN(C)C=O>[O:1]=[C:2]([NH:3][NH:4][C:5](=[S:6])[NH:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]1)[c:17]1[cH:18][cH:19][c:20]([NH:21][C:22](=[O:23])[c:24]2[c:25]([F:26])[cH:27][cH:28][cH:29][cH:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "zvszfefm6nztvbdwnrld7ue8",
"inchikey": "IMMPQUKZYSUVBZ-UHFFFAOYSA-N",
"smiles": "O=C(NNC(=S)NCCCN1CCCCC1)c1ccc(NC(=O)c2ccccc2F)cc1"
},
"children": [
{
"id": "cmisc07vm019s5iddnvoemjjy",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "n3y4xuixj9bncj2vp5i4bork",
"parentId": "cmisc07vm019r5iddpns2sayv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105217A1;0201;693341\",\"rsmi\":\"CO[C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([F:14])[cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1.[NH2:1][NH2:2]>CO.O>[NH2:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([F:14])[cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "n3y4xuixj9bncj2vp5i4bork",
"inchikey": "ZPHUAJYMTDUHNS-UHFFFAOYSA-N",
"smiles": "NNC(=O)c1ccc(NC(=O)c2ccccc2F)cc1"
},
"children": [
{
"id": "cmisc07vm019u5iddb73vybtt",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "zwwf6mv40u5j9bfx1gmbnj5d",
"parentId": "cmisc07vm019s5iddnvoemjjy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105217A1;0183;693335\",\"rsmi\":\"Cl[C:10](=[O:11])[c:12]1[c:13]([F:14])[cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH2:9])[cH:19][cH:20]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH:9][C:10](=[O:11])[c:12]2[c:13]([F:14])[cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "zwwf6mv40u5j9bfx1gmbnj5d",
"inchikey": "VVFCDDRLLQUPDV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(NC(=O)c2ccccc2F)cc1"
},
"children": [
{
"id": "cmisc07vn019y5iddqeoqbo93",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "l4q1pfn1q0k7jiqjghjurizz",
"parentId": "cmisc07vm019u5iddb73vybtt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l4q1pfn1q0k7jiqjghjurizz",
"inchikey": "LZXXNPOYQCLXRS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(N)cc1"
},
"children": []
},
{
"id": "cmisc07vn019z5idd3zmcb5h1",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "xzlhzhj65150rgi2j0liwf6x",
"parentId": "cmisc07vm019u5iddb73vybtt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xzlhzhj65150rgi2j0liwf6x",
"inchikey": "RAAGZOYMEQDCTD-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1F"
},
"children": []
}
]
},
{
"id": "cmisc07vm019v5iddb77p8n6q",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc07vm019s5iddnvoemjjy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc07vm019t5iddf123wkf4",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "klkyodvabeiqwkahw2lq3czj",
"parentId": "cmisc07vm019r5iddpns2sayv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090105217A1;0149;693325\",\"rsmi\":\"S=[C:2]=[S:1].[NH2:3][CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>C(=NC1CCCCC1)=NC1CCCCC1.CCOCC>[S:1]=[C:2]=[N:3][CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "klkyodvabeiqwkahw2lq3czj",
"inchikey": "QRXYIQYYHWLPOG-UHFFFAOYSA-N",
"smiles": "S=C=NCCCN1CCCCC1"
},
"children": [
{
"id": "cmisc07vm019w5idd7lh5p4v5",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "w1a89aqttwfksfudm3jlkewz",
"parentId": "cmisc07vm019t5iddf123wkf4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w1a89aqttwfksfudm3jlkewz",
"inchikey": "JMUCXULQKPWSTJ-UHFFFAOYSA-N",
"smiles": "NCCCN1CCCCC1"
},
"children": []
},
{
"id": "cmisc07vn019x5iddrw4trsba",
"routeId": "cmisc07vl019q5idd38so00iv",
"moleculeId": "kqyswh1tke9qn6tz6c0wwd7q",
"parentId": "cmisc07vm019t5iddf123wkf4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kqyswh1tke9qn6tz6c0wwd7q",
"inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N",
"smiles": "S=C=S"
},
"children": []
}
]
}
]
}
}