Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChiKey
YYZWBWXUIYJNMQ-HWWMDGIVSA-N
Route Signature
7b5ab3b0948948e86d5d838017bbda95919c9a76a241288759504adebd80a28b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswz00cpxvdd552j15cp",
"signature": "7b5ab3b0948948e86d5d838017bbda95919c9a76a241288759504adebd80a28b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzswz00coxvddlrm0bgwz",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-031/190",
"moleculeId": "vewafaygyek2rnurr6kqybw7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vewafaygyek2rnurr6kqybw7",
"inchikey": "YYZWBWXUIYJNMQ-HWWMDGIVSA-N",
"smiles": "COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsx100cqxvdd25aod3nw",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "vewafaygyek2rnurr6kqybw7",
"parentId": null,
"reactionStepId": "fk5xg7lndfxno8pch6307zuv",
"isLeaf": false,
"molecule": {
"id": "vewafaygyek2rnurr6kqybw7",
"inchikey": "YYZWBWXUIYJNMQ-HWWMDGIVSA-N",
"smiles": "COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1"
},
"reactionStep": {
"id": "fk5xg7lndfxno8pch6307zuv",
"reactionHash": "a991cfd444f979ed79a7851b440e3bf3339103cf8996f80b8efe6aee675e0269",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsx100crxvdd4p3n0yw6",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "i6fkp2p4nssutx0smqesh5me",
"parentId": "cmisbzsx100cqxvdd25aod3nw",
"reactionStepId": "nttv3yvjob7wuqzfdimgplgx",
"isLeaf": false,
"molecule": {
"id": "i6fkp2p4nssutx0smqesh5me",
"inchikey": "WATMDVKCPWPHMS-QLJVCMTQSA-N",
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(N)c1ccnc2ccc(OC)cc12"
},
"reactionStep": {
"id": "nttv3yvjob7wuqzfdimgplgx",
"reactionHash": "4ddb75bb3fe0650506c274000b21a02049ab7cd9d91b20172c0793ea7bdfb2ba",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsx100csxvddfuo346yc",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "z6z3d02o7orjqab6fqw8erqb",
"parentId": "cmisbzsx100crxvdd4p3n0yw6",
"reactionStepId": "w7ivgcszovvi0oc5c4jefiq5",
"isLeaf": false,
"molecule": {
"id": "z6z3d02o7orjqab6fqw8erqb",
"inchikey": "KQWSNQIEKDGDAA-GCJKJVERSA-N",
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=NO)c1ccnc2ccc(OC)cc12"
},
"reactionStep": {
"id": "w7ivgcszovvi0oc5c4jefiq5",
"reactionHash": "fb86a3fc493824be4fbc3196aef5a24906dd6efa4eb618da1bc59c4b2ded51dd",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsx100ctxvdd1labs0hg",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "ylq6lqx33vefipbmzy8wpj6l",
"parentId": "cmisbzsx100csxvddfuo346yc",
"reactionStepId": "hejquwsojskboih37s03dzan",
"isLeaf": false,
"molecule": {
"id": "ylq6lqx33vefipbmzy8wpj6l",
"inchikey": "WLAWPCSMKRSEEU-GCJKJVERSA-N",
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12"
},
"reactionStep": {
"id": "hejquwsojskboih37s03dzan",
"reactionHash": "2bd9b1bae98a9eafcc09e2993fde2de833e989981f1226567cf03264e0e1b330",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsx100cvxvddzhcfsosk",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "d31ms7a7ut85wqcz23c6hzuy",
"parentId": "cmisbzsx100ctxvdd1labs0hg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d31ms7a7ut85wqcz23c6hzuy",
"inchikey": "ODLUBLURAWVYJD-UHFFFAOYSA-N",
"smiles": "BrCCSc1cccs1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsx100cwxvdd33a7bkrl",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "ex90d3r4eamddb6uvmatjj7u",
"parentId": "cmisbzsx100ctxvdd1labs0hg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ex90d3r4eamddb6uvmatjj7u",
"inchikey": "SGFHXWJMYMNURF-DYVFJYSZSA-N",
"smiles": "COC(=O)[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsx100cuxvdd03gfhoz7",
"routeId": "cmisbzswz00cpxvdd552j15cp",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzsx100csxvddfuo346yc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}