Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1
InChiKey
GFTRRFZEDDIPRT-RXTYADHFSA-N
Route Signature
083c1b612d059a906b94da8f728eebe9e5d80a36362d2fcd280566a46a9ac7ee
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_a863b9f11a0ca6bddee03a19",
"signature": "083c1b612d059a906b94da8f728eebe9e5d80a36362d2fcd280566a46a9ac7ee",
"contentHash": "aa6deb6b3ebb59ef69596bb2f3760b49dbe5a2a7a919022832f44c7e47e4ec4e",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_46457f5c86a892694e432eba",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-135/190",
"moleculeId": "sa_1f4736b71777bfde058da3ff",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_1f4736b71777bfde058da3ff",
"inchikey": "GFTRRFZEDDIPRT-RXTYADHFSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19705",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_1f4736b71777bfde058da3ff",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1f4736b71777bfde058da3ff",
"inchikey": "GFTRRFZEDDIPRT-RXTYADHFSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1"
},
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1",
"reactionStepId": "sa_b547283a0063afbd468469ef",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b547283a0063afbd468469ef",
"reactionHash": "a445b588a4140d7cb1926c235d2656ecc630489c41cbaeae6f6f007447d23591"
},
"children": [
{
"id": "19706",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_e52a7892f0048edcd381b8bb",
"parentId": "19705",
"isLeaf": false,
"molecule": {
"id": "sa_e52a7892f0048edcd381b8bb",
"inchikey": "STINCPOTZGHIKN-AAEUAGOBSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CC(C)(C)N1"
},
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CC(C)(C)N1",
"reactionStepId": "sa_055fe0c12fe7bc76bdb250a1",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_055fe0c12fe7bc76bdb250a1",
"reactionHash": "17cf8cb976e4ff8f085e1d981ca95fe37a521e396fab07729538be11e6bb6b2b"
},
"children": [
{
"id": "19707",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "19706",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19708",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_9991178033f28b1298f8d1a6",
"parentId": "19706",
"isLeaf": false,
"molecule": {
"id": "sa_9991178033f28b1298f8d1a6",
"inchikey": "WRZFLJFDZWZRMY-XPUUQOCRSA-N",
"smiles": "C[C@H](O)[C@@H]1CC(=O)CC(C)(C)N1"
},
"smiles": "C[C@H](O)[C@@H]1CC(=O)CC(C)(C)N1",
"reactionStepId": "sa_3bcdf988682d590e451b78ab",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3bcdf988682d590e451b78ab",
"reactionHash": "5d1d5c463ed1cca6dc1c9f18dd2de95b20eb0bdd3ae8415bf2f1004a332562f0"
},
"children": [
{
"id": "19709",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_e42848eb609e7226bc59fa7d",
"parentId": "19708",
"isLeaf": false,
"molecule": {
"id": "sa_e42848eb609e7226bc59fa7d",
"inchikey": "LEUQTIHUFAPWJB-LRDDRELGSA-N",
"smiles": "COc1ccc(CN2[C@H]([C@H](C)O)CC(=O)CC2(C)C)cc1"
},
"smiles": "COc1ccc(CN2[C@H]([C@H](C)O)CC(=O)CC2(C)C)cc1",
"reactionStepId": "sa_29248ef367d97bd5d710efb2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_29248ef367d97bd5d710efb2",
"reactionHash": "4b704838f1dcbf9527bdc6f1530ef34057b3229d7e4655c364624fbf5a417259"
},
"children": [
{
"id": "19710",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_ebfb36e89babc88ec094c5d2",
"parentId": "19709",
"isLeaf": false,
"molecule": {
"id": "sa_ebfb36e89babc88ec094c5d2",
"inchikey": "KZPAGNULEWGMPI-UHFFFAOYSA-N",
"smiles": "C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C"
},
"smiles": "C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C",
"reactionStepId": "sa_c832e924a255b373c2a62185",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c832e924a255b373c2a62185",
"reactionHash": "820026aff547981d55f63bc7a47a7b5cef4b10a16684daa5809266d040f24fb0"
},
"children": [
{
"id": "19711",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_d862586cc6b51e4db098e01e",
"parentId": "19710",
"isLeaf": true,
"molecule": {
"id": "sa_d862586cc6b51e4db098e01e",
"inchikey": "SHOJXDKTYKFBRD-UHFFFAOYSA-N",
"smiles": "CC(=O)C=C(C)C"
},
"smiles": "CC(=O)C=C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19712",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_8bbbc81e89f5805160771988",
"parentId": "19710",
"isLeaf": true,
"molecule": {
"id": "sa_8bbbc81e89f5805160771988",
"inchikey": "WLLIXJBWWFGEHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F"
},
"smiles": "CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19713",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_7e2ed2c7ab8eb49908d7b770",
"parentId": "19709",
"isLeaf": false,
"molecule": {
"id": "sa_7e2ed2c7ab8eb49908d7b770",
"inchikey": "UNBDBUKMDNRAQH-QCUKBLKESA-N",
"smiles": "COc1ccc(C/N=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1"
},
"smiles": "COc1ccc(C/N=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1",
"reactionStepId": "sa_8062c557b0952714dd2ce214",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8062c557b0952714dd2ce214",
"reactionHash": "a0cc47a1437780303641d65da20e4121b357b9148ce8431f7b473c131a1a39f8"
},
"children": [
{
"id": "19714",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_da6a018491abc5c8a1fa3cf3",
"parentId": "19713",
"isLeaf": true,
"molecule": {
"id": "sa_da6a018491abc5c8a1fa3cf3",
"inchikey": "IDPURXSQCKYKIJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)cc1"
},
"smiles": "COc1ccc(CN)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19715",
"routeId": "sa_a863b9f11a0ca6bddee03a19",
"moleculeId": "sa_cf8d0c7d68f30389172c4b7f",
"parentId": "19713",
"isLeaf": true,
"molecule": {
"id": "sa_cf8d0c7d68f30389172c4b7f",
"inchikey": "YMIIHJBTQLZXBV-QMMMGPOBSA-N",
"smiles": "C[C@@H](C=O)O[Si](C)(C)C(C)(C)C"
},
"smiles": "C[C@@H](C=O)O[Si](C)(C)C(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}