Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1
InChiKey
IWLPEIKCALORHF-UHFFFAOYSA-N
Route Signature
eac01c126f7aecbf8c61807e996a1f93cf858040df1e68ff6d8178acc5e7b1c2
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5d5e17e6cef141f167ef6953",
"signature": "eac01c126f7aecbf8c61807e996a1f93cf858040df1e68ff6d8178acc5e7b1c2",
"contentHash": "d8a330029ac410aeb7913011d5570b5c07bada8f1d07924fcdf6274be5e08c7b",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_f26c252697bd926fe2f32eec",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00365",
"moleculeId": "sa_3f3e739d1cc503b9ee05a37a",
"smiles": "COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3f3e739d1cc503b9ee05a37a",
"inchikey": "IWLPEIKCALORHF-UHFFFAOYSA-N",
"smiles": "COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17126",
"routeId": "sa_5d5e17e6cef141f167ef6953",
"moleculeId": "sa_3f3e739d1cc503b9ee05a37a",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "IWLPEIKCALORHF-UHFFFAOYSA-N",
"smiles": "COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1"
},
"smiles": "COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1",
"reactionStepId": "sa_8402cd14b73eb2f6043f2326",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09181186B2;0763;1689549\",\"rsmi\":\"CC[O:10][C:8]([CH2:7][CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:35][c:12]([O:13][CH2:14][c:15]2[n:16][c:17]([CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:23](-[c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]3)[cH:33][cH:34]2)[cH:11]1)=[O:9]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][CH2:7][C:8](=[O:9])[OH:10])[cH:11][c:12]([O:13][CH2:14][c:15]2[n:16][c:17]([CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:23](-[c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]3)[cH:33][cH:34]2)[cH:35]1\"},\"mapped_reaction_smiles\":\"CC[O:10][C:8]([CH2:7][CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:35][c:12]([O:13][CH2:14][c:15]2[n:16][c:17]([CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:23](-[c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]3)[cH:33][cH:34]2)[cH:11]1)=[O:9]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][CH2:7][C:8](=[O:9])[OH:10])[cH:11][c:12]([O:13][CH2:14][c:15]2[n:16][c:17]([CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:23](-[c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]3)[cH:33][cH:34]2)[cH:35]1\"}",
"reactionStep": {
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"reactionHash": "85241e08a49090fc13ac721fb2371153d4e1b934cdc29ac470e79e405f99105e"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "IKGDZMFPIHUDJJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc(OC)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1"
},
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"reactionStepId": "sa_a4b40f039d052316e0ac415e",
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"reactionStep": {
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"smiles": "COc1ccc(F)c(-c2ccc(CCl)nc2CC(C)(C)C)c1"
},
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"reactionStepId": "sa_0c06a67edfdce05e78447ea0",
"template": null,
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"reactionStep": {
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{
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"molecule": {
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"smiles": "COc1ccc(F)c(-c2ccc(CO)nc2CC(C)(C)C)c1"
},
"smiles": "COc1ccc(F)c(-c2ccc(CO)nc2CC(C)(C)C)c1",
"reactionStepId": "sa_5e4422e9add28f9a5df308bf",
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"metadata": "{\"annotations\":{\"ID\":\"US09181186B2;0661;1689503\",\"rsmi\":\"CC(C)(C)[Si](c1ccccc1)(c1ccccc1)[O:16][CH2:15][c:14]1[n:13][c:7]([CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21][c:19]2[F:20])[cH:18][cH:17]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][OH:16])[cH:17][cH:18]2)[c:19]([F:20])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[Si](c1ccccc1)(c1ccccc1)[O:16][CH2:15][c:14]1[n:13][c:7]([CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21][c:19]2[F:20])[cH:18][cH:17]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][OH:16])[cH:17][cH:18]2)[c:19]([F:20])[cH:21][cH:22]1\"}",
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"smiles": "COc1ccc(F)c(-c2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2CC(C)(C)C)c1",
"reactionStepId": "sa_06094e4d8d934c402aa40fa8",
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"metadata": "{\"annotations\":{\"ID\":\"US09181186B2;0659;1689502\",\"rsmi\":\"Cl[Mg][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35].Cl[c:30]1[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:39][cH:38][c:36]2[F:37])[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCOCC.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29][c:30]2[CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]([F:37])[cH:38][cH:39]1\"},\"mapped_reaction_smiles\":\"Cl[Mg][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35].Cl[c:30]1[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:39][cH:38][c:36]2[F:37])[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCOCC.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29][c:30]2[CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]([F:37])[cH:38][cH:39]1\"}",
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"smiles": "COc1ccc(F)c(-c2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc2Cl)c1"
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{
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