Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21
InChiKey
ABYOCCRGYFOCPN-AXYPVASZSA-N
Route Signature
85c0e79ba966508f1f48f24b65e7920b539e59af192975806342bb7e8b071e0e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5u01dnxvdda7hvczos",
"signature": "85c0e79ba966508f1f48f24b65e7920b539e59af192975806342bb7e8b071e0e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt5u01dmxvddi9ikj8t0",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-118/190",
"moleculeId": "ehte68odyn0sabkntl3ef6xj",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ehte68odyn0sabkntl3ef6xj",
"inchikey": "ABYOCCRGYFOCPN-AXYPVASZSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5v01doxvddjosmfpwa",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "ehte68odyn0sabkntl3ef6xj",
"parentId": null,
"reactionStepId": "c9h6obz7xksg033q9d46lxid",
"isLeaf": false,
"molecule": {
"id": "ehte68odyn0sabkntl3ef6xj",
"inchikey": "ABYOCCRGYFOCPN-AXYPVASZSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21"
},
"reactionStep": {
"id": "c9h6obz7xksg033q9d46lxid",
"reactionHash": "ee9b60bb1b82a8f29110c6cf0be39da9980cbfeb028f8bc9da3b1b46c4bb50f5",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5v01dpxvdd3j6uigsl",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "gvamlvw3utxap3vaq9m5eupc",
"parentId": "cmisbzt5v01doxvddjosmfpwa",
"reactionStepId": "qdi66c8o4c7j7irzqp441z00",
"isLeaf": false,
"molecule": {
"id": "gvamlvw3utxap3vaq9m5eupc",
"inchikey": "VDPOJGOZLKLNFY-YUTYNTIBSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ncnc21"
},
"reactionStep": {
"id": "qdi66c8o4c7j7irzqp441z00",
"reactionHash": "8902bbb4467d2b49863b0b2eab6f88bd8438b12fe27663788beb939a543fa1a7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5v01drxvdde6r2ct10",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "egok69ycchydsn41ej353lr0",
"parentId": "cmisbzt5v01dpxvdd3j6uigsl",
"reactionStepId": "kj3igt4jsrm0a9xfcgdgeutv",
"isLeaf": false,
"molecule": {
"id": "egok69ycchydsn41ej353lr0",
"inchikey": "ODKUXJSLAHGUCM-BJVCMNDESA-N",
"smiles": "C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(I)c2c(Cl)ncnc21"
},
"reactionStep": {
"id": "kj3igt4jsrm0a9xfcgdgeutv",
"reactionHash": "ddca56307f38168ed4afbee2093c18f67b474248f128e80d37b7417f5b987e89",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5v01dtxvddrccg5nvg",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "pdikun03xgdoqef8domu936r",
"parentId": "cmisbzt5v01drxvdde6r2ct10",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pdikun03xgdoqef8domu936r",
"inchikey": "QJZSLTLDMBDKOU-VBHQRPIPSA-N",
"smiles": "C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5v01duxvddjsqu6kv2",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "c799txwsfswspjq5o9kqs6cv",
"parentId": "cmisbzt5v01drxvdde6r2ct10",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c799txwsfswspjq5o9kqs6cv",
"inchikey": "CBWBJFJMNBPWAL-UHFFFAOYSA-N",
"smiles": "Clc1nc[nH]c2ncc(I)c1-2"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5v01dsxvddk0e2x8xo",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt5v01dpxvdd3j6uigsl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5v01dqxvddnp7yzvir",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisbzt5v01doxvddjosmfpwa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
}