Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12
InChiKey
VFMCVWWHZZDNCT-QVYRIUEQSA-N
Route Signature
105c639ccbd261e7168f8f32ad531cc5446ec7ef5f4f42a153b5d637d3cad13e
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0b462dd5f5a2b725581c2aa0",
"signature": "105c639ccbd261e7168f8f32ad531cc5446ec7ef5f4f42a153b5d637d3cad13e",
"contentHash": "d4c40b430026ddd14d8ddd4871b0c21656f58d5d576e23b88e3f6ada1bf73ea7",
"length": 7,
"isConvergent": true
},
"target": {
"id": "sa_112e3f046d7d20fbcdb8de7b",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-059/190",
"moleculeId": "sa_bdc2601d05a0c76d71187201",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_bdc2601d05a0c76d71187201",
"inchikey": "VFMCVWWHZZDNCT-QVYRIUEQSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18785",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_bdc2601d05a0c76d71187201",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bdc2601d05a0c76d71187201",
"inchikey": "VFMCVWWHZZDNCT-QVYRIUEQSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)=O)CCC3)CC2)c2ncnn12",
"reactionStepId": "sa_e1e5ed206bfb451fed6fafa6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e1e5ed206bfb451fed6fafa6",
"reactionHash": "61ca821cd3ede7e0038f2bb05a03f9069b0ee429ee97a7f48e50d2d12ef50239"
},
"children": [
{
"id": "18786",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_ed1d4085733ab9c73f9cdc0b",
"parentId": "18785",
"isLeaf": false,
"molecule": {
"id": "sa_ed1d4085733ab9c73f9cdc0b",
"inchikey": "PRZWBBGPEDPQCS-SAFZNAJFSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)O)CCC3)CC2)c2ncnn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(C(C)O)CCC3)CC2)c2ncnn12",
"reactionStepId": "sa_f391009a5e063bf1cd04307a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f391009a5e063bf1cd04307a",
"reactionHash": "dd0c23e227fc849e248a434a3f85931c194fe2cba67de0a6b2c78276fb4ac4f8"
},
"children": [
{
"id": "18787",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_b3c7bdb3ccc62e87367f48e5",
"parentId": "18786",
"isLeaf": true,
"molecule": {
"id": "sa_b3c7bdb3ccc62e87367f48e5",
"inchikey": "IUDSCMPRPHGDII-UHFFFAOYSA-N",
"smiles": "[BH3-]C#N"
},
"smiles": "[BH3-]C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18788",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_13f741f69d85f6ddc0aa2e8f",
"parentId": "18786",
"isLeaf": false,
"molecule": {
"id": "sa_13f741f69d85f6ddc0aa2e8f",
"inchikey": "VPLOGDWCKCPDLG-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC3(CC2)OCC2(CCC2)CO3)c2ncnn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC3(CC2)OCC2(CCC2)CO3)c2ncnn12",
"reactionStepId": "sa_483151f72d9a83623bad8b9e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_483151f72d9a83623bad8b9e",
"reactionHash": "879f3ea9c9b3bb330a78fe65b6efc12019ab78a0faa5547c42166639eba1f428"
},
"children": [
{
"id": "18789",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_12995450447e3790b36e8726",
"parentId": "18788",
"isLeaf": true,
"molecule": {
"id": "sa_12995450447e3790b36e8726",
"inchikey": "AEBIBBWVNCPTNL-UHFFFAOYSA-N",
"smiles": "OCC1(CO)CCC1"
},
"smiles": "OCC1(CO)CCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18790",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_3135fa719996a4e2aa36907b",
"parentId": "18788",
"isLeaf": false,
"molecule": {
"id": "sa_3135fa719996a4e2aa36907b",
"inchikey": "YVAMCUOZTIGWME-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(=O)CC2)c2ncnn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(=O)CC2)c2ncnn12",
"reactionStepId": "sa_f0cac5c9fde9e9dc35d32ebd",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f0cac5c9fde9e9dc35d32ebd",
"reactionHash": "f2a192ae30c65c0204f92570223ad02b51bc3a8bed21edb8f10445e933bdfe28"
},
"children": [
{
"id": "18791",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_21388e95d1d58362331a4793",
"parentId": "18790",
"isLeaf": false,
"molecule": {
"id": "sa_21388e95d1d58362331a4793",
"inchikey": "MKUDVIUNKSQEDK-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC3(CC2)OCCO3)c2ncnn12"
},
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC3(CC2)OCCO3)c2ncnn12",
"reactionStepId": "sa_02bf3985e6c6a783144ada68",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_02bf3985e6c6a783144ada68",
"reactionHash": "597022671606293db28a1ebdd3f254fbf21c8d2a30f7af300c7b80db82329a35"
},
"children": [
{
"id": "18792",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_51ab17459226e1e4e199fda2",
"parentId": "18791",
"isLeaf": false,
"molecule": {
"id": "sa_51ab17459226e1e4e199fda2",
"inchikey": "BQADKDMOQSVMSX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1F)C(=O)OCC"
},
"smiles": "CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1F)C(=O)OCC",
"reactionStepId": "sa_c6c7a8a382ee9235d1dd6b80",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c6c7a8a382ee9235d1dd6b80",
"reactionHash": "9ffa1356f4a81aa95c9fcd27e5fe351ce5be68cf6981fc34bff2abf6db61a663"
},
"children": [
{
"id": "18793",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_9b0f64ae7ce88be98e88f89e",
"parentId": "18792",
"isLeaf": true,
"molecule": {
"id": "sa_9b0f64ae7ce88be98e88f89e",
"inchikey": "KQWWVLVLVYYYDT-UHFFFAOYSA-N",
"smiles": "CCCC(=O)CC(=O)OCC"
},
"smiles": "CCCC(=O)CC(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18794",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_b79848d1eb1e4b177b14531a",
"parentId": "18792",
"isLeaf": false,
"molecule": {
"id": "sa_b79848d1eb1e4b177b14531a",
"inchikey": "NJPYERBPKMGOCR-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1ccc(CBr)c(F)c1"
},
"smiles": "N#Cc1ccccc1-c1ccc(CBr)c(F)c1",
"reactionStepId": "sa_36ff3b5bed87fe4f93ea2cd4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_36ff3b5bed87fe4f93ea2cd4",
"reactionHash": "d98c12ee9720bc8ae1db26501d3e381eb0ad0a3e942c6d7ed9ecb67d04a066c6"
},
"children": [
{
"id": "18795",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "18794",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18796",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_002d45bc0a824636e66cf8b9",
"parentId": "18794",
"isLeaf": true,
"molecule": {
"id": "sa_002d45bc0a824636e66cf8b9",
"inchikey": "QOJOHIJJQKQFGY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2ccccc2C#N)cc1F"
},
"smiles": "Cc1ccc(-c2ccccc2C#N)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18797",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_67647c5d64be6f1dd2b63a47",
"parentId": "18791",
"isLeaf": false,
"molecule": {
"id": "sa_67647c5d64be6f1dd2b63a47",
"inchikey": "WMWBIQNXFPZDPJ-UHFFFAOYSA-N",
"smiles": "c1nnc(NC2CCC3(CC2)OCCO3)[nH]1"
},
"smiles": "c1nnc(NC2CCC3(CC2)OCCO3)[nH]1",
"reactionStepId": "sa_086537e2f5c76337e2962d37",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_086537e2f5c76337e2962d37",
"reactionHash": "e0e9c85c0adb0a8477224a4a14e5e7db8fb1cbe2ebf40d1d30c6590e3316fb07"
},
"children": [
{
"id": "18798",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_d0d23e836e2cb84d579cc160",
"parentId": "18797",
"isLeaf": true,
"molecule": {
"id": "sa_d0d23e836e2cb84d579cc160",
"inchikey": "KLSJWNVTNUYHDU-UHFFFAOYSA-N",
"smiles": "Nc1nc[nH]n1"
},
"smiles": "Nc1nc[nH]n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18799",
"routeId": "sa_0b462dd5f5a2b725581c2aa0",
"moleculeId": "sa_1131b630e013fb58ee26d7cf",
"parentId": "18797",
"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": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}