Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O
InChiKey
VOJPIYVLPMOMDM-UHFFFAOYSA-N
Route Content Hash
b22bcc561842511fe2dffbf2be32ed01b00e889ca91036b332883611c3c01d65
Route Signature
18726c8378ec7bb7c1961d48bb3130e24869b2ded65341d716cc819b4e024d7f
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt46016gxvddfm5d2mtv",
"signature": "18726c8378ec7bb7c1961d48bb3130e24869b2ded65341d716cc819b4e024d7f",
"contentHash": "b22bcc561842511fe2dffbf2be32ed01b00e889ca91036b332883611c3c01d65",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt46016fxvddydkavpva",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-100/190",
"moleculeId": "i8fxnqw2zw5hn1zlnurslpw6",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "i8fxnqw2zw5hn1zlnurslpw6",
"inchikey": "VOJPIYVLPMOMDM-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt47016hxvddc61pt2dh",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "i8fxnqw2zw5hn1zlnurslpw6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "i8fxnqw2zw5hn1zlnurslpw6",
"inchikey": "VOJPIYVLPMOMDM-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"children": [
{
"id": "cmisbzt47016ixvdd48yx9h5i",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "gfgnewmzjpmvg5tx58qnyybz",
"parentId": "cmisbzt47016hxvddc61pt2dh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "gfgnewmzjpmvg5tx58qnyybz",
"inchikey": "XVOYNMPCGUWWCH-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"children": [
{
"id": "cmisbzt47016jxvddlvxbceqh",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "axydde6v5xvk7zfsl8jox1g8",
"parentId": "cmisbzt47016ixvdd48yx9h5i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "axydde6v5xvk7zfsl8jox1g8",
"inchikey": "PBGGNZZGJIKBMJ-UHFFFAOYSA-N",
"smiles": "CC(C)[N-]C(C)C"
},
"children": []
},
{
"id": "cmisbzt47016kxvdd8vyus8iu",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "hfbxyrb0eifcmolnmemuydma",
"parentId": "cmisbzt47016ixvdd48yx9h5i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "hfbxyrb0eifcmolnmemuydma",
"inchikey": "JIKXVUZPGSFIIY-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"children": [
{
"id": "cmisbzt47016lxvddh95rynlh",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt47016kxvdd8vyus8iu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt47016mxvddrgmwbwv1",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "vsletrxziv3hocdwswhl3x18",
"parentId": "cmisbzt47016kxvdd8vyus8iu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vsletrxziv3hocdwswhl3x18",
"inchikey": "WNOMUWNKAJGCKU-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"children": [
{
"id": "cmisbzt47016nxvddjhw3b9ir",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "xjhp3pw361ql7wpb90rdv2tt",
"parentId": "cmisbzt47016mxvddrgmwbwv1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "xjhp3pw361ql7wpb90rdv2tt",
"inchikey": "PCSGPEJDTQHOOQ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)N(Cc1ccccc1)C(C)(CO)CO"
},
"children": [
{
"id": "cmisbzt47016oxvdd82hmqgyk",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "hyed1o2b5x38duacn2m5v5ih",
"parentId": "cmisbzt47016nxvddjhw3b9ir",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hyed1o2b5x38duacn2m5v5ih",
"inchikey": "KKZVNNFFJBMXGC-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzt47016pxvdd86k1shbv",
"routeId": "cmisbzt46016gxvddfm5d2mtv",
"moleculeId": "e0f7rqd61gcto0dxyhhmem3x",
"parentId": "cmisbzt47016nxvddjhw3b9ir",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e0f7rqd61gcto0dxyhhmem3x",
"inchikey": "JEQDSBVHLKBEIZ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}