Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1oc(=O)nc1/C(=N\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1
InChiKey
QPXYENLKMYSIBH-IADYIPOJSA-N
Route Signature
afbefcfc990459c40b6d2eb3d1b843bc5f8315d42f0bc61cdaa2086f3e107b14
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_308473c99cd5e11cd9723401",
"signature": "afbefcfc990459c40b6d2eb3d1b843bc5f8315d42f0bc61cdaa2086f3e107b14",
"contentHash": "d0ae8d1a601feb4b808924bfd163ac4aae146dbbb51482d287ca93cce5510574",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_f311d346b8c5866d819876c3",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-049/190",
"moleculeId": "sa_b1ba44f7c0b237b1ce0b7d4a",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_b1ba44f7c0b237b1ce0b7d4a",
"inchikey": "QPXYENLKMYSIBH-IADYIPOJSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18662",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_b1ba44f7c0b237b1ce0b7d4a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b1ba44f7c0b237b1ce0b7d4a",
"inchikey": "QPXYENLKMYSIBH-IADYIPOJSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1"
},
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1",
"reactionStepId": "sa_3a9690f67edc5855b44bc03a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3a9690f67edc5855b44bc03a",
"reactionHash": "16950b7ccfd81f6a7a9866c71ae22f1abdbec90a422c4a29a53881e88b4b48f3"
},
"children": [
{
"id": "18663",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_d30a310db03c0998b8fd6c13",
"parentId": "18662",
"isLeaf": true,
"molecule": {
"id": "sa_d30a310db03c0998b8fd6c13",
"inchikey": "DKULSTMKCYRQCP-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCCc1ccccc1"
},
"smiles": "O=C(Cl)OCCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18664",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_04295ddd77874f04d5adcd62",
"parentId": "18662",
"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": "18665",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_024905a8f8c85103f74d03f8",
"parentId": "18664",
"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": "18666",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_0b30a91a54f3198f02aa887d",
"parentId": "18665",
"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": "18667",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_fafd2f227b0d2f773c345d01",
"parentId": "18665",
"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": "18668",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_f4b2a57dbcc17e2ad60f868d",
"parentId": "18667",
"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": "18669",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_dbffebabf5928307a438e584",
"parentId": "18667",
"isLeaf": true,
"molecule": {
"id": "sa_dbffebabf5928307a438e584",
"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
"smiles": "CNO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18670",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_1e8acbe4adbaf1a1b66a1fd0",
"parentId": "18667",
"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": "18671",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_7149917195c51e3d4d822cf0",
"parentId": "18670",
"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": "18672",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_57bfeca819f4632e886dce08",
"parentId": "18670",
"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": "18673",
"routeId": "sa_308473c99cd5e11cd9723401",
"moleculeId": "sa_686dd003386da742d95a15d8",
"parentId": "18667",
"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": []
}
]
}
]
}
]
}
]
}
}