Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1
InChiKey
QIPWRCMMJVINNW-UHFFFAOYSA-N
Route Signature
12ff5827c72f3ed0b9baab93f294263533d874dbb4da65e5ed7a0c4338328f2f
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_4b0a6452a7806c4cd754eb61",
"signature": "12ff5827c72f3ed0b9baab93f294263533d874dbb4da65e5ed7a0c4338328f2f",
"contentHash": "a30251d2905cb269c7cd6e22ac05fc52950db31965c051c1fd5d8c2421cfadc2",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_2eefe546ccb487232cde3751",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-03156",
"moleculeId": "sa_a458d396b51526444ade22d9",
"smiles": "COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a458d396b51526444ade22d9",
"inchikey": "QIPWRCMMJVINNW-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "10984",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_a458d396b51526444ade22d9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a458d396b51526444ade22d9",
"inchikey": "QIPWRCMMJVINNW-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1"
},
"smiles": "COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1",
"reactionStepId": "sa_dc9ab94c1a28e27c485eb909",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09278915B2;0427;1734563\",\"rsmi\":\"Br[CH2:14][c:15]1[cH:16][c:17]([OH:18])[cH:19][cH:20][cH:21]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:22][cH:23]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([O:13][CH2:14][c:15]2[cH:16][c:17]([OH:18])[cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[CH2:14][c:15]1[cH:16][c:17]([OH:18])[cH:19][cH:20][cH:21]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:22][cH:23]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([O:13][CH2:14][c:15]2[cH:16][c:17]([OH:18])[cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_dc9ab94c1a28e27c485eb909",
"reactionHash": "a81139cf07a50318a28cfe061fa8da762c0b983e7a7e284d4353eaed908096fc"
},
"children": [
{
"id": "10985",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_8c8109816b671963abd55a3c",
"parentId": "10984",
"isLeaf": false,
"molecule": {
"id": "sa_8c8109816b671963abd55a3c",
"inchikey": "IKMYFKXGUKWBQM-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C#N)Cc1ccc(O)cc1"
},
"smiles": "COC(=O)C(C#N)Cc1ccc(O)cc1",
"reactionStepId": "sa_0f36e884ed1d1fc3b07548f0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09278915B2;0425;1734561\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1>CS(=O)(=O)OCCCCOS(C)(=O)=O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1>CS(=O)(=O)OCCCCOS(C)(=O)=O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6]#[N:7])[CH2:8][c:9]1[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_0f36e884ed1d1fc3b07548f0",
"reactionHash": "ee0270cb7e806465f72221dec2dd6adcf65e1693239f4cca6d825c92cb1f02e9"
},
"children": [
{
"id": "10986",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_f0b02b47a1e11327114c16b3",
"parentId": "10985",
"isLeaf": true,
"molecule": {
"id": "sa_f0b02b47a1e11327114c16b3",
"inchikey": "LGFZBEPKZGLLAC-UHFFFAOYSA-N",
"smiles": "N#CC(Cc1ccc(O)cc1)C(=O)O"
},
"smiles": "N#CC(Cc1ccc(O)cc1)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10987",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "10985",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "10988",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_77e94d8d6ca0de24e245965e",
"parentId": "10984",
"isLeaf": false,
"molecule": {
"id": "sa_77e94d8d6ca0de24e245965e",
"inchikey": "JHQONOCFAYZOEQ-UHFFFAOYSA-N",
"smiles": "Oc1cccc(CBr)c1"
},
"smiles": "Oc1cccc(CBr)c1",
"reactionStepId": "sa_011ab26a419830592c769549",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09278915B2;0426;1734562\",\"rsmi\":\"BrP(Br)[Br:6].O[CH2:5][c:4]1[cH:3][c:2]([OH:1])[cH:9][cH:8][cH:7]1>ClCCl>[OH:1][c:2]1[cH:3][c:4]([CH2:5][Br:6])[cH:7][cH:8][cH:9]1\"},\"mapped_reaction_smiles\":\"BrP(Br)[Br:6].O[CH2:5][c:4]1[cH:3][c:2]([OH:1])[cH:9][cH:8][cH:7]1>ClCCl>[OH:1][c:2]1[cH:3][c:4]([CH2:5][Br:6])[cH:7][cH:8][cH:9]1\"}",
"reactionStep": {
"id": "sa_011ab26a419830592c769549",
"reactionHash": "90c00bd421d95f4fc836938b5da54b9ce05cabdc2a859fbc1831ee9eb968eed5"
},
"children": [
{
"id": "10989",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_dffdccbce5a44ffb8b04e1d2",
"parentId": "10988",
"isLeaf": true,
"molecule": {
"id": "sa_dffdccbce5a44ffb8b04e1d2",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"smiles": "BrP(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10990",
"routeId": "sa_4b0a6452a7806c4cd754eb61",
"moleculeId": "sa_6d7e0984b461e66fa25c1077",
"parentId": "10988",
"isLeaf": true,
"molecule": {
"id": "sa_6d7e0984b461e66fa25c1077",
"inchikey": "OKVJCVWFVRATSG-UHFFFAOYSA-N",
"smiles": "OCc1cccc(O)c1"
},
"smiles": "OCc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}