Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1
InChiKey
KXRBSOKMIAVBAY-HSZRJFAPSA-N
Route Content Hash
3de8a5546dbe43b6d4afd973e47e9496519ca7a4d0b0c050a3183566a6228cb6
Route Signature
8954dc6048755a0516686afbd0a9f64478089adad0a511358696b42bd9f0e88e
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b4y04st7qdduh81lzog",
"signature": "8954dc6048755a0516686afbd0a9f64478089adad0a511358696b42bd9f0e88e",
"contentHash": "3de8a5546dbe43b6d4afd973e47e9496519ca7a4d0b0c050a3183566a6228cb6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4x04ss7qdd6y4mro4v",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00044",
"moleculeId": "qzbu8ipasmxc2bq1oyl8oi6q",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qzbu8ipasmxc2bq1oyl8oi6q",
"inchikey": "KXRBSOKMIAVBAY-HSZRJFAPSA-N",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b4z04su7qdd67plhvzy",
"routeId": "cmisc0b4y04st7qdduh81lzog",
"moleculeId": "qzbu8ipasmxc2bq1oyl8oi6q",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022516A1;0534;826937\",\"rsmi\":\"Br[CH2:31][C:32]([NH2:33])=[O:34].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1-[c:9]1[n:10][c:11]([CH3:12])[c:13]([CH2:14][O:15][c:16]2[c:17]([CH3:18])[cH:19][cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[cH:25]2)[c:26]([N:27]2[CH2:28][CH2:29][NH:30][C@H:35]([CH3:36])[CH2:37]2)[n:38]1>CC(=O)N(C)C.O=C(O)O.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1-[c:9]1[n:10][c:11]([CH3:12])[c:13]([CH2:14][O:15][c:16]2[c:17]([CH3:18])[cH:19][cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[cH:25]2)[c:26]([N:27]2[CH2:28][CH2:29][N:30]([CH2:31][C:32]([NH2:33])=[O:34])[C@H:35]([CH3:36])[CH2:37]2)[n:38]1\"}",
"molecule": {
"id": "qzbu8ipasmxc2bq1oyl8oi6q",
"inchikey": "KXRBSOKMIAVBAY-HSZRJFAPSA-N",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN(CC(N)=O)[C@H](C)C1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100022516A1;0532;826936\",\"rsmi\":\"Cl[c:11]1[n:10][c:9](-[c:8]2[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]2[CH3:7])[n:34][c:32]([CH3:33])[c:19]1[CH2:20][O:21][c:22]1[c:23]([CH3:24])[cH:25][cH:26][c:27]([CH:28]([CH3:29])[CH3:30])[cH:31]1.[NH:12]1[CH2:13][CH2:14][NH:15][C@H:16]([CH3:17])[CH2:18]1>O=C(O)O.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1-[c:9]1[n:10][c:11]([N:12]2[CH2:13][CH2:14][NH:15][C@H:16]([CH3:17])[CH2:18]2)[c:19]([CH2:20][O:21][c:22]2[c:23]([CH3:24])[cH:25][cH:26][c:27]([CH:28]([CH3:29])[CH3:30])[cH:31]2)[c:32]([CH3:33])[n:34]1\"}",
"molecule": {
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"inchikey": "BRYWEKZCTUNRLP-JOCHJYFZSA-N",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1N1CCN[C@H](C)C1"
},
"children": [
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"molecule": {
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},
{
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"metadata": "{\"ID\":\"US20100022516A1;0530;826935\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:27].O[c:26]1[c:13]([CH2:14][O:15][c:16]2[c:17]([CH3:18])[cH:19][cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[cH:25]2)[c:11]([CH3:12])[n:10][c:9](-[c:8]2[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]2[CH3:7])[n:28]1>>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1-[c:9]1[n:10][c:11]([CH3:12])[c:13]([CH2:14][O:15][c:16]2[c:17]([CH3:18])[cH:19][cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[cH:25]2)[c:26]([Cl:27])[n:28]1\"}",
"molecule": {
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"inchikey": "UYALDNUSQDUSQC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1Cl"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20100022516A1;0528;826934\",\"rsmi\":\"C[O:27][c:26]1[c:13]([CH2:14][O:15][c:16]2[c:17]([CH3:18])[cH:19][cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[cH:25]2)[c:11]([CH3:12])[n:10][c:9](-[c:8]2[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]2[CH3:7])[n:28]1>Cl>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1-[c:9]1[n:10][c:11]([CH3:12])[c:13]([CH2:14][O:15][c:16]2[c:17]([CH3:18])[cH:19][cH:20][c:21]([CH:22]([CH3:23])[CH3:24])[cH:25]2)[c:26]([OH:27])[n:28]1\"}",
"molecule": {
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"smiles": "Cc1ccc(C(C)C)cc1OCc1c(C)nc(-c2c(C)cccc2C)nc1O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100022516A1;0526;826933\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([O:2][CH3:1])[c:17]([CH2:18][O:19][c:20]2[c:21]([CH3:22])[cH:23][cH:24][c:25]([CH:26]([CH3:27])[CH3:28])[cH:29]2)[c:15]([CH3:16])[n:14]1.OB(O)[c:6]1[c:7]([CH3:8])[cH:9][cH:10][cH:11][c:12]1[CH3:13]>C1COCCO1.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][c:12]2[CH3:13])[n:14][c:15]([CH3:16])[c:17]1[CH2:18][O:19][c:20]1[c:21]([CH3:22])[cH:23][cH:24][c:25]([CH:26]([CH3:27])[CH3:28])[cH:29]1\"}",
"molecule": {
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"smiles": "COc1nc(-c2c(C)cccc2C)nc(C)c1COc1cc(C(C)C)ccc1C"
},
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"metadata": "{\"ID\":\"US20100022516A1;0524;826932\",\"rsmi\":\"Cl[c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([CH3:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([CH3:15])[cH:16][cH:17][c:18]([CH:19]([CH3:20])[CH3:21])[cH:22]1.[CH3:1][OH:2]>CO.[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([CH3:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([CH3:15])[cH:16][cH:17][c:18]([CH:19]([CH3:20])[CH3:21])[cH:22]1\"}",
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{
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{
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{
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{
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}