Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC1(C)CCC(=O)CC1
InChiKey
ZVHTXAFKEOHDMR-UHFFFAOYSA-N
Route Signature
fe18c4a2fd24a6e64f84f15835717bde2c6fcdc75334841a0bf6e4acd3b83970
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f07fa35021608e87c7dc6919",
"signature": "fe18c4a2fd24a6e64f84f15835717bde2c6fcdc75334841a0bf6e4acd3b83970",
"contentHash": "855c1a91609b7f9a07e74f560f766955c32c3fa79ca4fdf328d530e7b7c1dc6a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_e315bb3b0b91ddd3a3772c7b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05615",
"moleculeId": "sa_c77d6eb19b53eac862d293ee",
"smiles": "COC1(C)CCC(=O)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c77d6eb19b53eac862d293ee",
"inchikey": "ZVHTXAFKEOHDMR-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC(=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7729",
"routeId": "sa_f07fa35021608e87c7dc6919",
"moleculeId": "sa_c77d6eb19b53eac862d293ee",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c77d6eb19b53eac862d293ee",
"inchikey": "ZVHTXAFKEOHDMR-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC(=O)CC1"
},
"smiles": "COC1(C)CCC(=O)CC1",
"reactionStepId": "sa_87faba11dd1eae04bc8bdcb7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160039783A1;1070;1834788\",\"rsmi\":\"C1C[O:8][C:7]2(O1)[CH2:6][CH2:5][C:3]([O:2][CH3:1])([CH3:4])[CH2:10][CH2:9]2>C1CCOC1.Cl.O.[Na+].O>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7](=[O:8])[CH2:9][CH2:10]1\"},\"mapped_reaction_smiles\":\"C1C[O:8][C:7]2(O1)[CH2:6][CH2:5][C:3]([O:2][CH3:1])([CH3:4])[CH2:10][CH2:9]2>C1CCOC1.Cl.O.[Na+].O>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7](=[O:8])[CH2:9][CH2:10]1\"}",
"reactionStep": {
"id": "sa_87faba11dd1eae04bc8bdcb7",
"reactionHash": "f2fab71ccbbdce7b78194967cbfee2986f197414fd939fe4973c52b7d9d1d21b"
},
"children": [
{
"id": "7730",
"routeId": "sa_f07fa35021608e87c7dc6919",
"moleculeId": "sa_7f9af7f89e093a873cd9d369",
"parentId": "7729",
"isLeaf": false,
"molecule": {
"id": "sa_7f9af7f89e093a873cd9d369",
"inchikey": "KWYNCKLAXAXGPB-UHFFFAOYSA-N",
"smiles": "COC1(C)CCC2(CC1)OCCO2"
},
"smiles": "COC1(C)CCC2(CC1)OCCO2",
"reactionStepId": "sa_06b9d12281be4ea238fc971f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160039783A1;1068;1834787\",\"rsmi\":\"I[CH3:1].[OH:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2\"},\"mapped_reaction_smiles\":\"I[CH3:1].[OH:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][C:3]1([CH3:4])[CH2:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2\"}",
"reactionStep": {
"id": "sa_06b9d12281be4ea238fc971f",
"reactionHash": "ef5a11be611fd6dab78fbfc76d6c6fbf1fbcc50b1f46fdb6dfa6a5878f975dd9"
},
"children": [
{
"id": "7731",
"routeId": "sa_f07fa35021608e87c7dc6919",
"moleculeId": "sa_5ad531664d3dcd9aa252a641",
"parentId": "7730",
"isLeaf": false,
"molecule": {
"id": "sa_5ad531664d3dcd9aa252a641",
"inchikey": "AAYZDXMYYIJKLR-UHFFFAOYSA-N",
"smiles": "CC1(O)CCC2(CC1)OCCO2"
},
"smiles": "CC1(O)CCC2(CC1)OCCO2",
"reactionStepId": "sa_94126c9a6dcd8946381d7782",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160039783A1;1066;1834786\",\"rsmi\":\"Br[Mg][CH3:1].[C:2]1(=[O:3])[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>C1CCOC1.CCOC(C)=O.C[Mg]Br.Cc1ccccc1.Cl.N>[CH3:1][C:2]1([OH:3])[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"},\"mapped_reaction_smiles\":\"Br[Mg][CH3:1].[C:2]1(=[O:3])[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>C1CCOC1.CCOC(C)=O.C[Mg]Br.Cc1ccccc1.Cl.N>[CH3:1][C:2]1([OH:3])[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"}",
"reactionStep": {
"id": "sa_94126c9a6dcd8946381d7782",
"reactionHash": "97300235398b7058f6b75f6eeab2aac196aba8a51cd14d40431b6e0b04a17cef"
},
"children": [
{
"id": "7732",
"routeId": "sa_f07fa35021608e87c7dc6919",
"moleculeId": "sa_1f49d1fc04ca53874d94e458",
"parentId": "7731",
"isLeaf": true,
"molecule": {
"id": "sa_1f49d1fc04ca53874d94e458",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"smiles": "[CH3][Mg][Br]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7733",
"routeId": "sa_f07fa35021608e87c7dc6919",
"moleculeId": "sa_1131b630e013fb58ee26d7cf",
"parentId": "7731",
"isLeaf": true,
"molecule": {
"id": "sa_1131b630e013fb58ee26d7cf",
"inchikey": "VKRKCBWIVLSRBJ-UHFFFAOYSA-N",
"smiles": "O=C1CCC2(CC1)OCCO2"
},
"smiles": "O=C1CCC2(CC1)OCCO2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7734",
"routeId": "sa_f07fa35021608e87c7dc6919",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "7730",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}