Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1oc(=O)nc1/C(=N\OCc1cccc(N)n1)c1ccccc1
InChiKey
ITOKCSNVPHJCHQ-ZHZULCJRSA-N
Route Signature
4183a83ee6b1a10606a34f327d8668a08b43a46a3e85f49281809745399ae49a
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_149dd5c52bbc3a942ab4f224",
"signature": "4183a83ee6b1a10606a34f327d8668a08b43a46a3e85f49281809745399ae49a",
"contentHash": "758b4eba011971ecf3633723dd44f27a1841af3353162eadc8472f23c201bcc7",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_7b1ecea8dbe4bce898439d53",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-117/190",
"moleculeId": "sa_04295ddd77874f04d5adcd62",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_04295ddd77874f04d5adcd62",
"inchikey": "ITOKCSNVPHJCHQ-ZHZULCJRSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19480",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_04295ddd77874f04d5adcd62",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_04295ddd77874f04d5adcd62",
"inchikey": "ITOKCSNVPHJCHQ-ZHZULCJRSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1",
"reactionStepId": "sa_1aabb46538e2749c276f2fdd",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1aabb46538e2749c276f2fdd",
"reactionHash": "8b6d4ebd3c31e19cefc06934a098dc935ad66ded5e270b64d302dfd0d2dd8f3a"
},
"children": [
{
"id": "19481",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_024905a8f8c85103f74d03f8",
"parentId": "19480",
"isLeaf": false,
"molecule": {
"id": "sa_024905a8f8c85103f74d03f8",
"inchikey": "BBHQLXDBYDZTFB-UQQQWYQISA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1",
"reactionStepId": "sa_1720292e2b62ca6d100de362",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1720292e2b62ca6d100de362",
"reactionHash": "1e1496c615bdcc873ee75d436903625c71ead5a6493baa7fb02de6ca7982f5c5"
},
"children": [
{
"id": "19482",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_0b30a91a54f3198f02aa887d",
"parentId": "19481",
"isLeaf": true,
"molecule": {
"id": "sa_0b30a91a54f3198f02aa887d",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"smiles": "O=C(n1ccnc1)n1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19483",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_fafd2f227b0d2f773c345d01",
"parentId": "19481",
"isLeaf": false,
"molecule": {
"id": "sa_fafd2f227b0d2f773c345d01",
"inchikey": "YQLDMYVLNFTENW-RCXZFDKKSA-N",
"smiles": "CN(O)C(=N)/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
"smiles": "CN(O)C(=N)/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1",
"reactionStepId": "sa_0f3ea5386f25b92a4bc9ec2f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0f3ea5386f25b92a4bc9ec2f",
"reactionHash": "6b20f3c9828a6ed8666fc2cb02d70fe277fc873e7c2be341738b209b35fa7096"
},
"children": [
{
"id": "19484",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_f4b2a57dbcc17e2ad60f868d",
"parentId": "19483",
"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": "19485",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_dbffebabf5928307a438e584",
"parentId": "19483",
"isLeaf": true,
"molecule": {
"id": "sa_dbffebabf5928307a438e584",
"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
"smiles": "CNO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19486",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_1e8acbe4adbaf1a1b66a1fd0",
"parentId": "19483",
"isLeaf": false,
"molecule": {
"id": "sa_1e8acbe4adbaf1a1b66a1fd0",
"inchikey": "ICQHNYFFWXNAMO-XQNSMLJCSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(CO/N=C(\\C#N)c2ccccc2)n1"
},
"smiles": "CC(C)(C)OC(=O)Nc1cccc(CO/N=C(\\C#N)c2ccccc2)n1",
"reactionStepId": "sa_10fa2f3d019ff539c6796b28",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_10fa2f3d019ff539c6796b28",
"reactionHash": "7491022ad95e181a8fae1d37a4e27a3689c51c3870f4bf59c13553fb2a13811b"
},
"children": [
{
"id": "19487",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_7149917195c51e3d4d822cf0",
"parentId": "19486",
"isLeaf": true,
"molecule": {
"id": "sa_7149917195c51e3d4d822cf0",
"inchikey": "LXYVNUSGHHMEDG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(CCl)n1"
},
"smiles": "CC(C)(C)OC(=O)Nc1cccc(CCl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19488",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_57bfeca819f4632e886dce08",
"parentId": "19486",
"isLeaf": true,
"molecule": {
"id": "sa_57bfeca819f4632e886dce08",
"inchikey": "MJCQFBKIFDVTTR-CSKARUKUSA-N",
"smiles": "N#C/C(=N\\O)c1ccccc1"
},
"smiles": "N#C/C(=N\\O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19489",
"routeId": "sa_149dd5c52bbc3a942ab4f224",
"moleculeId": "sa_686dd003386da742d95a15d8",
"parentId": "19483",
"isLeaf": true,
"molecule": {
"id": "sa_686dd003386da742d95a15d8",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"smiles": "CC(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}