Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1
InChiKey
LGJPUVBJWYKYJW-INIZCTEOSA-N
Route Signature
fd4da0bcb4e8111db035af1aba2df94265f393284ebbcdf8c88c33d360458e1c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_699468482f826e5139c64dc4",
"signature": "fd4da0bcb4e8111db035af1aba2df94265f393284ebbcdf8c88c33d360458e1c",
"contentHash": "27d2ee7b08be2f10699cae8cd233146db6e286fb2cbc62eddf02e4ce23b108d3",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_7eea3e0a2498534a1aafd2c2",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-065/190",
"moleculeId": "sa_d3fe67c4533a68d3244f1add",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d3fe67c4533a68d3244f1add",
"inchikey": "LGJPUVBJWYKYJW-INIZCTEOSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18885",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_d3fe67c4533a68d3244f1add",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d3fe67c4533a68d3244f1add",
"inchikey": "LGJPUVBJWYKYJW-INIZCTEOSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1"
},
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1",
"reactionStepId": "sa_131180a8197f543ad9f91e8e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_131180a8197f543ad9f91e8e",
"reactionHash": "900758a19964ddfac847f2d1c5529233b8ff7c6bec8840ac017a1037e4f2db6c"
},
"children": [
{
"id": "18886",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "18885",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18887",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_fcc895447e174004ce8a9e5c",
"parentId": "18885",
"isLeaf": false,
"molecule": {
"id": "sa_fcc895447e174004ce8a9e5c",
"inchikey": "VATYCFRGCMJLBL-ATNAJCNCSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC(C(=O)C(C)C)C3=O)C(=O)O1"
},
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC(C(=O)C(C)C)C3=O)C(=O)O1",
"reactionStepId": "sa_3a72c2d64d9686ba9af9a364",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3a72c2d64d9686ba9af9a364",
"reactionHash": "c2b949e824023ea3fe5edba913da24fa9971ff0870012406985bf6c40146a377"
},
"children": [
{
"id": "18888",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_7401a20b08936598680b5169",
"parentId": "18887",
"isLeaf": false,
"molecule": {
"id": "sa_7401a20b08936598680b5169",
"inchikey": "CYOOUIZLMZUUHE-AWEZNQCLSA-N",
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCC3=O)C(=O)O1"
},
"smiles": "CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCC3=O)C(=O)O1",
"reactionStepId": "sa_0967c7d4e84d560f42155c47",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0967c7d4e84d560f42155c47",
"reactionHash": "cee1390d0487b8aa0cb02ee8d72206a7b4dc1465a68901e632ce4a5c8a9b2373"
},
"children": [
{
"id": "18889",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_c0ee6a2334decea117798fc2",
"parentId": "18888",
"isLeaf": true,
"molecule": {
"id": "sa_c0ee6a2334decea117798fc2",
"inchikey": "HBTVZPMDLRPWKZ-YFKPBYRVSA-N",
"smiles": "CC(=O)NC[C@H]1CO1"
},
"smiles": "CC(=O)NC[C@H]1CO1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18890",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_235149bb7e81edd9aed13338",
"parentId": "18888",
"isLeaf": true,
"molecule": {
"id": "sa_235149bb7e81edd9aed13338",
"inchikey": "YBZMZLLGJDSZGX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1ccc2c(c1)CCCCC2=O"
},
"smiles": "CCOC(=O)Nc1ccc2c(c1)CCCCC2=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18891",
"routeId": "sa_699468482f826e5139c64dc4",
"moleculeId": "sa_1e90b135efed5ecfe5b74de1",
"parentId": "18887",
"isLeaf": true,
"molecule": {
"id": "sa_1e90b135efed5ecfe5b74de1",
"inchikey": "DGMOBVGABMBZSB-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)Cl"
},
"smiles": "CC(C)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}