Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1
InChiKey
CITVZDKVSLEOAE-RTWAWAEBSA-N
Route Content Hash
f6650b00fa47477d9174a3eab87c51b7399b062872e2a3b34a9d4bba5a4a6a68
Route Signature
2e1a62bd5de42905f4bf222b2fad8a912654dd29b42ca968a2269328b4c7ab6d
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1n00vpxvdd0nzw2tal",
"signature": "2e1a62bd5de42905f4bf222b2fad8a912654dd29b42ca968a2269328b4c7ab6d",
"contentHash": "f6650b00fa47477d9174a3eab87c51b7399b062872e2a3b34a9d4bba5a4a6a68",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt1n00voxvddpqc6ew3m",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-074/190",
"moleculeId": "tpll2zy7e176mswctsdr6cq6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "tpll2zy7e176mswctsdr6cq6",
"inchikey": "CITVZDKVSLEOAE-RTWAWAEBSA-N",
"smiles": "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1n00vqxvdd2ntb039a",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "tpll2zy7e176mswctsdr6cq6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tpll2zy7e176mswctsdr6cq6",
"inchikey": "CITVZDKVSLEOAE-RTWAWAEBSA-N",
"smiles": "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"children": [
{
"id": "cmisbzt1o00vrxvddfrwsr8gx",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "b12gam0crvdzg5li53bjp1gh",
"parentId": "cmisbzt1n00vqxvdd2ntb039a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "b12gam0crvdzg5li53bjp1gh",
"inchikey": "CITVZDKVSLEOAE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"children": [
{
"id": "cmisbzt1o00vsxvddqkm71i9a",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "amuou27nc8vj4f12coj0b4p0",
"parentId": "cmisbzt1o00vrxvddfrwsr8gx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "amuou27nc8vj4f12coj0b4p0",
"inchikey": "APYFOIIJKIAIFF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO)cc1"
},
"children": [
{
"id": "cmisbzt1o00vuxvdddlp0vkz9",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "cfji76vtr23gwuky1fa99ofo",
"parentId": "cmisbzt1o00vsxvddqkm71i9a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cfji76vtr23gwuky1fa99ofo",
"inchikey": "VBAXKRRTCMIGER-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisbzt1o00vvxvdd6cdt4bsb",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "m2lczyve75dewqqtvp0a2d7m",
"parentId": "cmisbzt1o00vuxvdddlp0vkz9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "m2lczyve75dewqqtvp0a2d7m",
"inchikey": "KGUAKEPKGLCDCP-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisbzt1o00vwxvddyd8ih8uc",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "hpi838ryidj2h317gcovrnn3",
"parentId": "cmisbzt1o00vvxvdd6cdt4bsb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "hpi838ryidj2h317gcovrnn3",
"inchikey": "XQQJFOBOGNCTRJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisbzt1o00vyxvddifv5ry5u",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt1o00vwxvddyd8ih8uc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt1o00vzxvddni7qxv7o",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "hqvi6fpjgqaatpmx6yrx9r0c",
"parentId": "cmisbzt1o00vwxvddyd8ih8uc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hqvi6fpjgqaatpmx6yrx9r0c",
"inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N",
"smiles": "OCCOc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzt1o00vxxvdd3jk3e5e0",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "umf30mwrhwj9qee0v31euay5",
"parentId": "cmisbzt1o00vvxvdd6cdt4bsb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umf30mwrhwj9qee0v31euay5",
"inchikey": "LQMZSVRCDYSUIJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt1o00vtxvddtqsu8jr1",
"routeId": "cmisbzt1n00vpxvdd0nzw2tal",
"moleculeId": "h5jixo8vj2jkftenvm7fig90",
"parentId": "cmisbzt1o00vrxvddfrwsr8gx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h5jixo8vj2jkftenvm7fig90",
"inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)c(O)c(Cl)c1"
},
"children": []
}
]
}
]
}
}