Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(=O)C(C)C)c2)cc1
InChiKey
VDBBEOBEWYMUFA-UHFFFAOYSA-N
Route Signature
4f7fefb04fe810555e148f422a2a877895fe66ce12d3fec531fab587d0c189c4
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_20a84a32c91b7a1b35d562d2",
"signature": "4f7fefb04fe810555e148f422a2a877895fe66ce12d3fec531fab587d0c189c4",
"contentHash": "9cc135bcd1f8f35a67002e8e6d87c6d08e36d90975529c8c8a86ee0a3249d421",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_4f798a86668f20e9d831e483",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00346",
"moleculeId": "sa_4226c2baf1dc95dfa96fa25b",
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(=O)C(C)C)c2)cc1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4226c2baf1dc95dfa96fa25b",
"inchikey": "VDBBEOBEWYMUFA-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(=O)C(C)C)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17912",
"routeId": "sa_20a84a32c91b7a1b35d562d2",
"moleculeId": "sa_4226c2baf1dc95dfa96fa25b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4226c2baf1dc95dfa96fa25b",
"inchikey": "VDBBEOBEWYMUFA-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(=O)C(C)C)c2)cc1"
},
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(=O)C(C)C)c2)cc1",
"reactionStepId": "sa_89275b5a697200e1499af93d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018422A1;1129;1640390\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH:12]([OH:13])[CH:14]([CH3:15])[CH3:16])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1>CCN(CC)CC.CS(C)=O.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([C:12](=[O:13])[CH:14]([CH3:15])[CH3:16])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH:12]([OH:13])[CH:14]([CH3:15])[CH3:16])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1>CCN(CC)CC.CS(C)=O.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([C:12](=[O:13])[CH:14]([CH3:15])[CH3:16])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_89275b5a697200e1499af93d",
"reactionHash": "03c107fec38c4f07204b2efe4505e2ba974910fd38784de70c08b45682b72a31"
},
"children": [
{
"id": "17913",
"routeId": "sa_20a84a32c91b7a1b35d562d2",
"moleculeId": "sa_5c2da263ec41c436367277cb",
"parentId": "17912",
"isLeaf": false,
"molecule": {
"id": "sa_5c2da263ec41c436367277cb",
"inchikey": "UKLVWZQAWDNQFH-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(O)C(C)C)c2)cc1"
},
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C(O)C(C)C)c2)cc1",
"reactionStepId": "sa_f8b3054d75d90580db46f934",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018422A1;1127;1640389\",\"rsmi\":\"Br[Mg][CH:14]([CH3:15])[CH3:16].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH:12]=[O:13])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1>C1CCOC1.C[Si](C)(C)C[Mg]Cl.Cl.Cl.Cl.[Li+].[Zn+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH:12]([OH:13])[CH:14]([CH3:15])[CH3:16])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH:14]([CH3:15])[CH3:16].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH:12]=[O:13])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1>C1CCOC1.C[Si](C)(C)C[Mg]Cl.Cl.Cl.Cl.[Li+].[Zn+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH:12]([OH:13])[CH:14]([CH3:15])[CH3:16])[c:17](-[c:18]3[c:19]([F:20])[cH:21][cH:22][c:23]([O:24][CH3:25])[cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_f8b3054d75d90580db46f934",
"reactionHash": "72fcfe3473b946d2345fec4dc499bd59eefab5fe2062b9a1d55ea5531452e156"
},
"children": [
{
"id": "17914",
"routeId": "sa_20a84a32c91b7a1b35d562d2",
"moleculeId": "sa_0bb8ceda7215fe9d219876a3",
"parentId": "17913",
"isLeaf": false,
"molecule": {
"id": "sa_0bb8ceda7215fe9d219876a3",
"inchikey": "PDEMAKVFYPEEFC-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C=O)c2)cc1"
},
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(C=O)c2)cc1",
"reactionStepId": "sa_096476da5802deaaaacb8f4e",
"template": null,
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"reactionStep": {
"id": "sa_096476da5802deaaaacb8f4e",
"reactionHash": "ef9dfbba64bc2a1fa6e0a084114585795ab892d87c756586f16c4d259681b44a"
},
"children": [
{
"id": "17915",
"routeId": "sa_20a84a32c91b7a1b35d562d2",
"moleculeId": "sa_06feb91f30939875eae29d1e",
"parentId": "17914",
"isLeaf": false,
"molecule": {
"id": "sa_06feb91f30939875eae29d1e",
"inchikey": "CIBSLICPODAZSD-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(CO)c2)cc1"
},
"smiles": "COc1ccc(COc2ccc(-c3cc(OC)ccc3F)c(CO)c2)cc1",
"reactionStepId": "sa_e5c5a7ef44b654af06cfe2d9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018422A1;1016;1640367\",\"rsmi\":\"CCO[C:12]([c:11]1[cH:10][c:9]([O:8][CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:27][cH:26]2)[cH:25][cH:24][c:14]1-[c:15]1[c:16]([F:17])[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23]1)=[O:13]>C1CCOC1.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH2:12][OH:13])[c:14](-[c:15]3[c:16]([F:17])[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23]3)[cH:24][cH:25]2)[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"CCO[C:12]([c:11]1[cH:10][c:9]([O:8][CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:27][cH:26]2)[cH:25][cH:24][c:14]1-[c:15]1[c:16]([F:17])[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23]1)=[O:13]>C1CCOC1.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([CH2:12][OH:13])[c:14](-[c:15]3[c:16]([F:17])[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23]3)[cH:24][cH:25]2)[cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_e5c5a7ef44b654af06cfe2d9",
"reactionHash": "bec736ab6e7b0673ffd1d078474ee5c66ae0eae0c7a4d720098a4f6ce490eb53"
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"children": [
{
"id": "17916",
"routeId": "sa_20a84a32c91b7a1b35d562d2",
"moleculeId": "sa_6fdc2ce303bdf0e38c96009d",
"parentId": "17915",
"isLeaf": false,
"molecule": {
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"inchikey": "OTOVUPQSGNUWQC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(OCc2ccc(OC)cc2)ccc1-c1cc(OC)ccc1F"
},
"smiles": "CCOC(=O)c1cc(OCc2ccc(OC)cc2)ccc1-c1cc(OC)ccc1F",
"reactionStepId": "sa_212febea680c89b7e8e080ec",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018422A1;0870;1640338\",\"rsmi\":\"Cl[CH2:10][c:11]1[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([OH:9])[cH:19][cH:20][c:21]1-[c:22]1[c:23]([F:24])[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]1-[c:22]1[c:23]([F:24])[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:10][c:11]1[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([OH:9])[cH:19][cH:20][c:21]1-[c:22]1[c:23]([F:24])[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH2:10][c:11]2[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]1-[c:22]1[c:23]([F:24])[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30]1\"}",
"reactionStep": {
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"reactionHash": "5d8ee60ba2617d73199a28d70d5a94d5ad45e11c332ce6ab3376f21a95fd2406"
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"children": [
{
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"molecule": {
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"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
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"reactionStepId": null,
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{
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"molecule": {
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"inchikey": "PYACODLXCYUNSA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(O)ccc1-c1cc(OC)ccc1F"
},
"smiles": "CCOC(=O)c1cc(O)ccc1-c1cc(OC)ccc1F",
"reactionStepId": "sa_4c0d99d759728765471ca1da",
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"metadata": "{\"annotations\":{\"ID\":\"US20150018422A1;0689;1640284\",\"rsmi\":\"Br[c:12]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][c:8]([OH:9])[cH:10][cH:11]1.OB(O)[c:13]1[c:14]([F:15])[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21]1>COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Na+].[Na+].[Pd].[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([OH:9])[cH:10][cH:11][c:12]1-[c:13]1[c:14]([F:15])[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21]1\"},\"mapped_reaction_smiles\":\"Br[c:12]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][c:8]([OH:9])[cH:10][cH:11]1.OB(O)[c:13]1[c:14]([F:15])[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21]1>COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Na+].[Na+].[Pd].[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([OH:9])[cH:10][cH:11][c:12]1-[c:13]1[c:14]([F:15])[cH:16][cH:17][c:18]([O:19][CH3:20])[cH:21]1\"}",
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"smiles": "CCOC(=O)c1cc(O)ccc1Br",
"reactionStepId": "sa_b60012f7d488d5f87700a271",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150018422A1;0687;1640283\",\"rsmi\":\"C[O:12][c:11]1[cH:10][cH:9][c:7]([Br:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:13]1>CCCCCCCCCCCCS.Cc1ccccc1.O.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([Br:8])[cH:9][cH:10][c:11]([OH:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"C[O:12][c:11]1[cH:10][cH:9][c:7]([Br:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:13]1>CCCCCCCCCCCCS.Cc1ccccc1.O.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([Br:8])[cH:9][cH:10][c:11]([OH:12])[cH:13]1\"}",
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"children": [
{
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