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 Signature
40db652d3be0e0666311341d8795c91692e7de62e9e93a862d708f1dd8f6b14f
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_565f4fcfe413bd799f83187a",
"signature": "40db652d3be0e0666311341d8795c91692e7de62e9e93a862d708f1dd8f6b14f",
"contentHash": "f18e3fdd0ca6232f117665e3cae9fbe9f58c67101b4d845f8d4687fa878a6307",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_616047c7682aaa26ce4f47c2",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-074/190",
"moleculeId": "sa_6c0b1443a211252c5864f096",
"smiles": "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_6c0b1443a211252c5864f096",
"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": "18976",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_6c0b1443a211252c5864f096",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6c0b1443a211252c5864f096",
"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"
},
"smiles": "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1",
"reactionStepId": "sa_8798783f91369d6187437511",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8798783f91369d6187437511",
"reactionHash": "983761a95db901d43378474c4f22ee6d7be9d4f42c3dd1678f98f1e7f449fbc0"
},
"children": [
{
"id": "18977",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_112ed4770c178a764ddf8a86",
"parentId": "18976",
"isLeaf": false,
"molecule": {
"id": "sa_112ed4770c178a764ddf8a86",
"inchikey": "CITVZDKVSLEOAE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1",
"reactionStepId": "sa_b351d64884f67cb7c87124f9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b351d64884f67cb7c87124f9",
"reactionHash": "c0946ae38d04f4f1b63971230cf83ac9cd14bb9e145b491d76679b3b57778e18"
},
"children": [
{
"id": "18978",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_195a48a74d295c7799d78995",
"parentId": "18977",
"isLeaf": false,
"molecule": {
"id": "sa_195a48a74d295c7799d78995",
"inchikey": "APYFOIIJKIAIFF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO)cc1"
},
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO)cc1",
"reactionStepId": "sa_a9fc46d587c283ead56a4101",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a9fc46d587c283ead56a4101",
"reactionHash": "79d2d3ea511b174f481ec409757e40489373bba52615d9603761af7893b78356"
},
"children": [
{
"id": "18979",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_ec806782fb5d4bbd6d85fe1d",
"parentId": "18978",
"isLeaf": false,
"molecule": {
"id": "sa_ec806782fb5d4bbd6d85fe1d",
"inchikey": "VBAXKRRTCMIGER-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1"
},
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1",
"reactionStepId": "sa_6e75f349dc3f7a54654822a8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6e75f349dc3f7a54654822a8",
"reactionHash": "026db54b90b89009811b8e62d4ff092ae2db154c705aabda8230962ac404cc97"
},
"children": [
{
"id": "18980",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_7125136f204f9973e48ee946",
"parentId": "18979",
"isLeaf": false,
"molecule": {
"id": "sa_7125136f204f9973e48ee946",
"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"
},
"smiles": "COC(=O)C1=C(c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1",
"reactionStepId": "sa_091b8b39349fcc9c056ab24a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_091b8b39349fcc9c056ab24a",
"reactionHash": "6aa885e5a8d9851787da148c8ab60053411be98af7b9c1e2fc34af2350f07340"
},
"children": [
{
"id": "18981",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_2d90793f9d3a4210cc0d94ec",
"parentId": "18980",
"isLeaf": true,
"molecule": {
"id": "sa_2d90793f9d3a4210cc0d94ec",
"inchikey": "LQMZSVRCDYSUIJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1"
},
"smiles": "COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18982",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_39bdd1a3b14d040279b5277c",
"parentId": "18980",
"isLeaf": false,
"molecule": {
"id": "sa_39bdd1a3b14d040279b5277c",
"inchikey": "XQQJFOBOGNCTRJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1",
"reactionStepId": "sa_702c6f07115806eea82ff840",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_702c6f07115806eea82ff840",
"reactionHash": "4c8e86d2cf54c4dbd37a22d907c6946eb80ba35d6a154e4d68e0e85b3c0736bf"
},
"children": [
{
"id": "18983",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "18982",
"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": "18984",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_2dd8b43de36acb55f56ceba4",
"parentId": "18982",
"isLeaf": true,
"molecule": {
"id": "sa_2dd8b43de36acb55f56ceba4",
"inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N",
"smiles": "OCCOc1ccc(Br)cc1"
},
"smiles": "OCCOc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "18985",
"routeId": "sa_565f4fcfe413bd799f83187a",
"moleculeId": "sa_414e49275de864ec430d9617",
"parentId": "18977",
"isLeaf": true,
"molecule": {
"id": "sa_414e49275de864ec430d9617",
"inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)c(O)c(Cl)c1"
},
"smiles": "Cc1cc(Cl)c(O)c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}