Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1
InChiKey
JBDKWZIYWDHNER-UHFFFAOYSA-N
Route Content Hash
5b5b559b867e04ed09785dce005ecad48d1d63933037daaf090e7ca6f81f440c
Route Signature
e31a61aa6864870f53a4b96a46cb322da2ae8607eacf33de044a063d6ef9b42c
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwut00ntzfddedo73ja1",
"signature": "e31a61aa6864870f53a4b96a46cb322da2ae8607eacf33de044a063d6ef9b42c",
"contentHash": "5b5b559b867e04ed09785dce005ecad48d1d63933037daaf090e7ca6f81f440c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080i01s45iddvbgbr2c4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05445",
"moleculeId": "yskpp550vzaurxtjxikdc7hs",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yskpp550vzaurxtjxikdc7hs",
"inchikey": "JBDKWZIYWDHNER-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwuu00nuzfddlfc9wqjg",
"routeId": "cmisbzwut00ntzfddedo73ja1",
"moleculeId": "yskpp550vzaurxtjxikdc7hs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0259;898480\",\"rsmi\":\"Br[c:11]1[cH:10][cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:37]1.CC1(C)OB([c:12]2[cH:13][cH:14][c:15](-[c:16]3[c:17]([NH:18][C:19](=[O:20])[O:21][CH:22]([CH3:23])[c:24]4[c:25]([Cl:26])[cH:27][cH:28][cH:29][cH:30]4)[c:31]([CH3:32])[n:33][o:34]3)[cH:35][cH:36]2)OC1(C)C>Cl[Pd]Cl.[Fe+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15](-[c:16]3[c:17]([NH:18][C:19](=[O:20])[O:21][CH:22]([CH3:23])[c:24]4[c:25]([Cl:26])[cH:27][cH:28][cH:29][cH:30]4)[c:31]([CH3:32])[n:33][o:34]3)[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
"id": "yskpp550vzaurxtjxikdc7hs",
"inchikey": "JBDKWZIYWDHNER-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1"
},
"children": [
{
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"moleculeId": "n6515drspb08xcfvak90brs1",
"parentId": "cmisbzwuu00nuzfddlfc9wqjg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0258;898479\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "CAERSDJFKGMKLY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(Br)c1"
},
"children": [
{
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"parentId": "cmisbzwuu00nvzfddbkrfobge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "CCO"
},
"children": []
},
{
"id": "cmisbzwuu00nyzfddp445fdzn",
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"moleculeId": "h1rgl4rga9zixhpw6eavi8ok",
"parentId": "cmisbzwuu00nvzfddbkrfobge",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "KYNNBXCGXUOREX-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc(Br)c1"
},
"children": []
}
]
},
{
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"moleculeId": "un0uyw5ydzo5uhm89w0hf01h",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0252;898473\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[c:21]2[NH:22][C:23](=[O:24])[O:25][CH:26]([CH3:27])[c:28]2[c:29]([Cl:30])[cH:31][cH:32][cH:33][cH:34]2)[cH:20][cH:19]1.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.O.[Fe+2].[K+]>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19][cH:20]2)[c:21]1[NH:22][C:23](=[O:24])[O:25][CH:26]([CH3:27])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "un0uyw5ydzo5uhm89w0hf01h",
"inchikey": "FMUYWQAVFBVVLU-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OC(C)c1ccccc1Cl"
},
"children": [
{
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"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwuu00nwzfddd8j5rj2v",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwuv00o0zfdde193j9fy",
"routeId": "cmisbzwut00ntzfddedo73ja1",
"moleculeId": "r7r7k82mzmvj8bq6dlbowpbu",
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"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0249;898470\",\"rsmi\":\"O[C:15]([c:13]1[c:2]([CH3:1])[n:3][o:4][c:5]1-[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)=[O:16].[N-]=[N+]=[N:14]P(=O)(c1ccccc1)c1ccccc1.[OH:17][CH:18]([CH3:19])[c:20]1[c:21]([Cl:22])[cH:23][cH:24][cH:25][cH:26]1>CCN(CC)CC.CCOC(C)=O.Cc1ccccc1>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]2)[c:13]1[NH:14][C:15](=[O:16])[O:17][CH:18]([CH3:19])[c:20]1[c:21]([Cl:22])[cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "ZUWQMMFXMFXJEY-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Br)cc2)c1NC(=O)OC(C)c1ccccc1Cl"
},
"children": [
{
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"molecule": {
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"smiles": "CC(O)c1ccccc1Cl"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20100152257A1;0234;898463\",\"rsmi\":\"C[O:16][C:14]([c:13]1[c:2]([CH3:1])[n:3][o:4][c:5]1-[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)=[O:15]>CO.O.[Li+].O>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]2)[c:13]1[C:14](=[O:15])[OH:16]\"}",
"molecule": {
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"smiles": "Cc1noc(-c2ccc(Br)cc2)c1C(=O)O"
},
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},
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}
]
},
{
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"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
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}
]
}
]
}
]
}
}