Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC
InChiKey
WEOZVICTYHDMAR-NRFANRHFSA-N
Route Signature
ee3bb37826a4e09935def109d8604ec03c73d22111eb93c00ccf9783ba52844a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d3ec700261f751d7fd31451a",
"signature": "ee3bb37826a4e09935def109d8604ec03c73d22111eb93c00ccf9783ba52844a",
"contentHash": "6937faaf960b01a7ddf6cd2ad7034b7abbd015f4c501e941c0d36dfbe6d5e445",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c95fbb8b36e4e66a0fc0c785",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-079/190",
"moleculeId": "sa_212811fe51805e2bcce86173",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_212811fe51805e2bcce86173",
"inchikey": "WEOZVICTYHDMAR-NRFANRHFSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19016",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_212811fe51805e2bcce86173",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_212811fe51805e2bcce86173",
"inchikey": "WEOZVICTYHDMAR-NRFANRHFSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC"
},
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC",
"reactionStepId": "sa_761b55bd569c9d6b224af6b7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_761b55bd569c9d6b224af6b7",
"reactionHash": "7131a284f911b0c799627c94929e3d9a451ced80948f7cc07d68c086dc0e4f2b"
},
"children": [
{
"id": "19017",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_f4b2a57dbcc17e2ad60f868d",
"parentId": "19016",
"isLeaf": true,
"molecule": {
"id": "sa_f4b2a57dbcc17e2ad60f868d",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"smiles": "O=C([O-])[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19018",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_d7aae440889c4abd4f50ef53",
"parentId": "19016",
"isLeaf": false,
"molecule": {
"id": "sa_d7aae440889c4abd4f50ef53",
"inchikey": "BZZCYOUFFDJTBH-FQEVSTJZSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O",
"reactionStepId": "sa_1cf70627c26206bc142f7121",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1cf70627c26206bc142f7121",
"reactionHash": "daaada5f0666fc731d4bc3715ed6368c1645e1559427b04147476d8f262083ec"
},
"children": [
{
"id": "19019",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_ece938eaaf00d311129c8f06",
"parentId": "19018",
"isLeaf": true,
"molecule": {
"id": "sa_ece938eaaf00d311129c8f06",
"inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1"
},
"smiles": "O=C(Cl)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19020",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "19018",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19021",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_89fc46643746b8820288e4b4",
"parentId": "19018",
"isLeaf": true,
"molecule": {
"id": "sa_89fc46643746b8820288e4b4",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"smiles": "[OH-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19022",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19018",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19023",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_a89d1b37d33120db8f93ec18",
"parentId": "19018",
"isLeaf": false,
"molecule": {
"id": "sa_a89d1b37d33120db8f93ec18",
"inchikey": "ZWSUFNTXIHALLB-QHCPKHFHSA-N",
"smiles": "COc1ccc(CN2C(=O)CC[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1"
},
"smiles": "COc1ccc(CN2C(=O)CC[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1",
"reactionStepId": "sa_567ef790b2ce1af0d2e63d1e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_567ef790b2ce1af0d2e63d1e",
"reactionHash": "3c3cadce9248614ae1799a8f692927282a976591a428856e810c22d635fa7761"
},
"children": [
{
"id": "19024",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_32414fe9877ead197e1bf13f",
"parentId": "19023",
"isLeaf": true,
"molecule": {
"id": "sa_32414fe9877ead197e1bf13f",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"smiles": "COc1ccc(CCl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19025",
"routeId": "sa_d3ec700261f751d7fd31451a",
"moleculeId": "sa_5eef55ded75066a4f7043953",
"parentId": "19023",
"isLeaf": true,
"molecule": {
"id": "sa_5eef55ded75066a4f7043953",
"inchikey": "SOBIWLIICMUXJK-INIZCTEOSA-N",
"smiles": "O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1"
},
"smiles": "O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}