Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1
InChiKey
MNBRHRREABFESC-UHFFFAOYSA-N
Route Signature
c959a43e085ad760f8697340f7342e269e6d4015499710ff6c2c6611de8def86
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4v0197xvddqdmr4iq5",
"signature": "c959a43e085ad760f8697340f7342e269e6d4015499710ff6c2c6611de8def86",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt4v0196xvddh4dne7c5",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-106/190",
"moleculeId": "d2vxnp5ly61964b8myr1hz8k",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "d2vxnp5ly61964b8myr1hz8k",
"inchikey": "MNBRHRREABFESC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4v0198xvdd5o7aekan",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "d2vxnp5ly61964b8myr1hz8k",
"parentId": null,
"reactionStepId": "rpju02usfku7tx0crt2cg0sj",
"isLeaf": false,
"molecule": {
"id": "d2vxnp5ly61964b8myr1hz8k",
"inchikey": "MNBRHRREABFESC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1"
},
"reactionStep": {
"id": "rpju02usfku7tx0crt2cg0sj",
"reactionHash": "3cdf358305c27946328c832890a38e77f4a962958d67971d5d9d2dc0d47f3677",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4v0199xvddazw5n2ym",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "k16ham8vh8g2qxhjqjwa7ti0",
"parentId": "cmisbzt4v0198xvdd5o7aekan",
"reactionStepId": "prqdxl2xp0gblrvv4rs9brkp",
"isLeaf": false,
"molecule": {
"id": "k16ham8vh8g2qxhjqjwa7ti0",
"inchikey": "TYORCOLIIIUMSE-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)O)c(Nc3ccc(OC)cc3)c2c1"
},
"reactionStep": {
"id": "prqdxl2xp0gblrvv4rs9brkp",
"reactionHash": "34d185a88c1f20e3d88552b0f9ba3c3d142806c8b897eb846c4a0e9209e09026",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4w019bxvdd7jsjjpy0",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "ihrcfja518orxp1xm182n4ga",
"parentId": "cmisbzt4v0199xvddazw5n2ym",
"reactionStepId": "p7z4ou001fv8w5zk1rclyg1l",
"isLeaf": false,
"molecule": {
"id": "ihrcfja518orxp1xm182n4ga",
"inchikey": "KBAWZQZAIPSCPM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(C(=O)NC)cc2c1Nc1ccc(OC)cc1"
},
"reactionStep": {
"id": "p7z4ou001fv8w5zk1rclyg1l",
"reactionHash": "ec86e637a941efed0fc76184f7166e4241e086614b2c103ae475f24c3424b036",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4w019cxvdd9jm48kla",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "oyk37cgafxxvjl5qaitccs9w",
"parentId": "cmisbzt4w019bxvdd7jsjjpy0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oyk37cgafxxvjl5qaitccs9w",
"inchikey": "GQHTUMJGOHRCHB-UHFFFAOYSA-N",
"smiles": "C1CCC2=NCCCN2CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4w019dxvddbi1ffjx4",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "vvb0vswl9t7391so20kllgh3",
"parentId": "cmisbzt4w019bxvdd7jsjjpy0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vvb0vswl9t7391so20kllgh3",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4w019exvdd2dld2dxq",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "mnsrwh87oradplmbtevdzxj2",
"parentId": "cmisbzt4w019bxvdd7jsjjpy0",
"reactionStepId": "abuf837qydvdj690trfthmdu",
"isLeaf": false,
"molecule": {
"id": "mnsrwh87oradplmbtevdzxj2",
"inchikey": "UIMLMBPTVVZKIU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OC)cc1"
},
"reactionStep": {
"id": "abuf837qydvdj690trfthmdu",
"reactionHash": "4fa1f370b01ff6b3f561189d3f7145cc92b962ea7b962791597bbc087e491db7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4w019fxvdd3iux3lz6",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "dix90xiryds6wblhuc0zgloc",
"parentId": "cmisbzt4w019exvdd2dld2dxq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dix90xiryds6wblhuc0zgloc",
"inchikey": "YGMLKBFPHVLHGT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4w019gxvddvg6m5xf7",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "zvp2h7y6ub581vipis9f5pnv",
"parentId": "cmisbzt4w019exvdd2dld2dxq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zvp2h7y6ub581vipis9f5pnv",
"inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt4w019axvddavugq0dn",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "gl8ym4p04ub0e1i8b2bppe4w",
"parentId": "cmisbzt4v0198xvdd5o7aekan",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gl8ym4p04ub0e1i8b2bppe4w",
"inchikey": "XPPVBKJELBDMMR-UHFFFAOYSA-N",
"smiles": "OCn1ccnc1"
},
"reactionStep": null,
"children": []
}
]
}
}