Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)c4ccco4)ccc32)cc1
InChiKey
LDRNDMTVWJKQNA-PPHZAIPVSA-N
Route Content Hash
3e0890d1263e924d21a8a92188c5c4761054fe77fd1100eb1306c48ddcb149a9
Route Signature
111c5df43219bc77a951d278ca73f1a14975b122ded5af88b6f63f889c111536
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": "cmisc0afa01z67qddowkaoott",
"signature": "111c5df43219bc77a951d278ca73f1a14975b122ded5af88b6f63f889c111536",
"contentHash": "3e0890d1263e924d21a8a92188c5c4761054fe77fd1100eb1306c48ddcb149a9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afa01z57qddl23ikfbd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05093",
"moleculeId": "f6iva3zno9irrxykuj34f8bo",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f6iva3zno9irrxykuj34f8bo",
"inchikey": "LDRNDMTVWJKQNA-PPHZAIPVSA-N",
"smiles": "COC(=O)c1ccc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)c4ccco4)ccc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afb01z77qddehj5ugtz",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "f6iva3zno9irrxykuj34f8bo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08143290B2;1336;1169544\",\"rsmi\":\"Cl[C:26](=[O:27])[c:28]1[cH:29][cH:30][cH:31][o:32]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[n:9]2[n:10][cH:11][c:12]3[cH:13][c:14]([O:15][C@H:16]([c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[C@H:23]([CH3:24])[NH2:25])[cH:33][cH:34][c:35]23)[cH:36][cH:37]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[n:9]2[n:10][cH:11][c:12]3[cH:13][c:14]([O:15][C@H:16]([c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[C@H:23]([CH3:24])[NH:25][C:26](=[O:27])[c:28]4[cH:29][cH:30][cH:31][o:32]4)[cH:33][cH:34][c:35]23)[cH:36][cH:37]1\"}",
"molecule": {
"id": "f6iva3zno9irrxykuj34f8bo",
"inchikey": "LDRNDMTVWJKQNA-PPHZAIPVSA-N",
"smiles": "COC(=O)c1ccc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)c4ccco4)ccc32)cc1"
},
"children": [
{
"id": "cmisc0afb01z87qdd8w4qfopz",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "zmhwl6zri6f9rrovraux4eo2",
"parentId": "cmisc0afb01z77qddehj5ugtz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08143290B2;1333;1169543\",\"rsmi\":\"I[c:14]1[cH:13][c:12]2[cH:11][n:10][n:9](-[c:8]3[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:30][cH:29]3)[c:28]2[cH:27][cH:26]1.[OH:15][C@H:16]([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[C@H:23]([CH3:24])[NH2:25]>CCCC#N.O=C(O)O.[Cs+].[Cs+].[Cu]I>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[n:9]2[n:10][cH:11][c:12]3[cH:13][c:14]([O:15][C@H:16]([c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[C@H:23]([CH3:24])[NH2:25])[cH:26][cH:27][c:28]23)[cH:29][cH:30]1\"}",
"molecule": {
"id": "zmhwl6zri6f9rrovraux4eo2",
"inchikey": "LRBYVUWGZDPPGB-HJPURHCSSA-N",
"smiles": "COC(=O)c1ccc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)N)ccc32)cc1"
},
"children": [
{
"id": "cmisc0afb01za7qdd7brqqevr",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "xbdpm5jfyosz87h6z2ib1ta1",
"parentId": "cmisc0afb01z87qdd8w4qfopz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08143290B2;1330;1169542\",\"rsmi\":\"I[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[n:9]2[n:10][cH:11][c:12]3[cH:13][c:14]([I:15])[cH:16][cH:17][c:18]23)[cH:19][cH:20]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[n:9]2[n:10][cH:11][c:12]3[cH:13][c:14]([I:15])[cH:16][cH:17][c:18]23)[cH:19][cH:20]1\"}",
"molecule": {
"id": "xbdpm5jfyosz87h6z2ib1ta1",
"inchikey": "GHEGZFKDIUEHQE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-n2ncc3cc(I)ccc32)cc1"
},
"children": [
{
"id": "cmisc0afc01zc7qdd7l7jjqtb",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0afb01za7qdd7brqqevr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0afc01zd7qddwf1yg7n9",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "cbj88bxg0kykoi99xvtwrwgr",
"parentId": "cmisc0afb01za7qdd7brqqevr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08143290B2;1329;1169541\",\"rsmi\":\"O=[CH:10][c:11]1[cH:12][c:13]([I:14])[cH:15][cH:16][c:17]1F.[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][NH2:9])[cH:18][cH:19]1>CN1CCCC1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[n:8]2[n:9][cH:10][c:11]3[cH:12][c:13]([I:14])[cH:15][cH:16][c:17]23)[cH:18][cH:19]1\"}",
"molecule": {
"id": "cbj88bxg0kykoi99xvtwrwgr",
"inchikey": "JDVTYLSVPKVMIM-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(-n2ncc3cc(I)ccc32)cc1"
},
"children": [
{
"id": "cmisc0afc01ze7qdds6zmdido",
"routeId": "cmisc0afa01z67qddowkaoott",
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"parentId": "cmisc0afc01zd7qddwf1yg7n9",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "PCNFLKVWBDNNOW-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisc0afc01zf7qdd9v22clni",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "mx45nn06soe2oa2fry0bk1p7",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "BIRCCQCPGMMGPJ-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(I)ccc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0afc01zb7qddy5xq8zs1",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "rinqjytny7g52fcghupoyj7d",
"parentId": "cmisc0afb01z87qdd8w4qfopz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rinqjytny7g52fcghupoyj7d",
"inchikey": "DLNKOYKMWOXYQA-CBAPKCEASA-N",
"smiles": "C[C@H](N)[C@H](O)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0afb01z97qdd7ug1wei9",
"routeId": "cmisc0afa01z67qddowkaoott",
"moleculeId": "wz1dgn28wpz9i2t9kkjjet28",
"parentId": "cmisc0afb01z77qddehj5ugtz",
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"reactionHash": null,
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"molecule": {
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"inchikey": "OFTKFKYVSBNYEC-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccco1"
},
"children": []
}
]
}
}