Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O
InChiKey
YGCUMUHGVWVKJG-UHFFFAOYSA-N
Route Content Hash
5d4d12dee94a423ed819074af8ddbb40b68bef8c606db2cc3bf61b64a7d19dae
Route Signature
62e5fc78d9c76a7583c3761ef498911014664e305770434c37603ffda24eb00d
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08bq02zx5iddfuh1vicn",
"signature": "62e5fc78d9c76a7583c3761ef498911014664e305770434c37603ffda24eb00d",
"contentHash": "5d4d12dee94a423ed819074af8ddbb40b68bef8c606db2cc3bf61b64a7d19dae",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08bq02zw5iddcj8f361n",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01584",
"moleculeId": "zwrr7ee81amf59zvw5bq62el",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zwrr7ee81amf59zvw5bq62el",
"inchikey": "YGCUMUHGVWVKJG-UHFFFAOYSA-N",
"smiles": "CC(C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08br02zy5idd0v2o2k9d",
"routeId": "cmisc08bq02zx5iddfuh1vicn",
"moleculeId": "zwrr7ee81amf59zvw5bq62el",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;2074;1843033\",\"rsmi\":\"CC(C)(C)OC(=O)[n:14]1[n:12]([CH3:13])[c:10](=[O:11])[c:9]2[cH:8][cH:7][c:6]([NH:5][C:3]([CH:2]([CH3:1])[n:17]3[cH:18][cH:19][c:20](-[c:21]4[c:22]([C:23]#[N:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]4)[cH:30][c:31]3=[O:32])=[O:4])[cH:16][c:15]21>O=C(O)C(F)(F)F>[CH3:1][CH:2]([C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]2[c:10](=[O:11])[n:12]([CH3:13])[nH:14][c:15]2[cH:16]1)[n:17]1[cH:18][cH:19][c:20](-[c:21]2[c:22]([C:23]#[N:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]2)[cH:30][c:31]1=[O:32]\"}",
"molecule": {
"id": "zwrr7ee81amf59zvw5bq62el",
"inchikey": "YGCUMUHGVWVKJG-UHFFFAOYSA-N",
"smiles": "CC(C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O"
},
"children": [
{
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"moleculeId": "og60gonrbmqi80bh31g3iz36",
"parentId": "cmisc08br02zy5idd0v2o2k9d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;0739;1842677\",\"rsmi\":\"O[C:3]([CH:2]([CH3:1])[n:24]1[cH:25][cH:26][c:27](-[c:28]2[c:29]([C:30]#[N:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]2)[cH:37][c:38]1=[O:39])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][c:9]2[c:10](=[O:11])[n:12]([CH3:13])[n:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[cH:23]1>>[CH3:1][CH:2]([C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][c:9]2[c:10](=[O:11])[n:12]([CH3:13])[n:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[cH:23]1)[n:24]1[cH:25][cH:26][c:27](-[c:28]2[c:29]([C:30]#[N:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]2)[cH:37][c:38]1=[O:39]\"}",
"molecule": {
"id": "og60gonrbmqi80bh31g3iz36",
"inchikey": "BJKOFFBRPKGSAA-UHFFFAOYSA-N",
"smiles": "CC(C(=O)Nc1ccc2c(=O)n(C)n(C(=O)OC(C)(C)C)c2c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O"
},
"children": [
{
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"parentId": "cmisc08br02zz5iddm8gov8tj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;0718;1842671\",\"rsmi\":\"CC(C)(C)[O:5][C:3]([CH:2]([CH3:1])[n:6]1[cH:7][cH:8][c:9](-[c:10]2[c:11]([C:12]#[N:13])[cH:14][cH:15][c:16]([Cl:17])[cH:18]2)[cH:19][c:20]1=[O:21])=[O:4]>O=C(O)C(F)(F)F>[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[n:6]1[cH:7][cH:8][c:9](-[c:10]2[c:11]([C:12]#[N:13])[cH:14][cH:15][c:16]([Cl:17])[cH:18]2)[cH:19][c:20]1=[O:21]\"}",
"molecule": {
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"inchikey": "DLWDXWOZJAFFFS-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O"
},
"children": [
{
"id": "cmisc08br03025iddhzsvej8r",
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"moleculeId": "ru0nlssrsr7e2rv3z10sw0ux",
"parentId": "cmisc08br03005iddkwotr65u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;0714;1842670\",\"rsmi\":\"Br[c:13]1[cH:12][cH:11][n:10]([CH:2]([CH3:1])[C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:24](=[O:25])[cH:23]1.OB(O)[c:14]1[c:15]([C:16]#[N:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1>c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[n:10]1[cH:11][cH:12][c:13](-[c:14]2[c:15]([C:16]#[N:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]2)[cH:23][c:24]1=[O:25]\"}",
"molecule": {
"id": "ru0nlssrsr7e2rv3z10sw0ux",
"inchikey": "BSDXEYUDBXABHM-UHFFFAOYSA-N",
"smiles": "CC(C(=O)OC(C)(C)C)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;0710;1842669\",\"rsmi\":\"Br[CH:2]([CH3:1])[C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9].[nH:10]1[cH:11][cH:12][c:13]([Br:14])[cH:15][c:16]1=[O:17]>>[CH3:1][CH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[n:10]1[cH:11][cH:12][c:13]([Br:14])[cH:15][c:16]1=[O:17]\"}",
"molecule": {
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"inchikey": "KTOXWPNIJZRTSA-UHFFFAOYSA-N",
"smiles": "CC(C(=O)OC(C)(C)C)n1ccc(Br)cc1=O"
},
"children": [
{
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"parentId": "cmisc08bs03045iddoikwvq7p",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "CVAWKJKISIPBOD-UHFFFAOYSA-N",
"smiles": "CC(Br)C(=O)OC(C)(C)C"
},
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},
{
"id": "cmisc08bs03075iddx0vaglxb",
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"molecule": {
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"smiles": "Oc1cc(Br)ccn1"
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{
"id": "cmisc08bs03055idd0czdax23",
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"molecule": {
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"smiles": "N#Cc1ccc(Cl)cc1B(O)O"
},
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}
]
}
]
},
{
"id": "cmisc08br03015idda0e084kg",
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"metadata": "{\"ID\":\"US20160052884A1;0621;1842653\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][cH:6][c:5]2[c:3](=[O:4])[n:2]([CH3:1])[n:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[c:11]2[cH:10]1>CCO.[Pd]>[CH3:1][n:2]1[c:3](=[O:4])[c:5]2[cH:6][cH:7][c:8]([NH2:9])[cH:10][c:11]2[n:12]1[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
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]
}
]
}
}