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
3b939d37de71d7aab1284406b2772f54e2ce636c0b078194be586d6411514266
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_94590a7ad2f60d39fe88ff71",
"signature": "3b939d37de71d7aab1284406b2772f54e2ce636c0b078194be586d6411514266",
"contentHash": "02f111c6231393eb06cafbc693e10bf3b44858f06ea174990bcee46259b1d33e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_da9520ed609b7ebdff653608",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-118/190",
"moleculeId": "sa_e848aa6a3f628af19ca46581",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_e848aa6a3f628af19ca46581",
"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": "19490",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_e848aa6a3f628af19ca46581",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e848aa6a3f628af19ca46581",
"inchikey": "ABYOCCRGYFOCPN-AXYPVASZSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21"
},
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21",
"reactionStepId": "sa_07688fb1dee0607c5de0c1fa",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_07688fb1dee0607c5de0c1fa",
"reactionHash": "ee9b60bb1b82a8f29110c6cf0be39da9980cbfeb028f8bc9da3b1b46c4bb50f5"
},
"children": [
{
"id": "19491",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_05364e99571ecb363666a42f",
"parentId": "19490",
"isLeaf": true,
"molecule": {
"id": "sa_05364e99571ecb363666a42f",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"smiles": "OB(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19492",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_d1da2caa4438f05f7177f015",
"parentId": "19490",
"isLeaf": false,
"molecule": {
"id": "sa_d1da2caa4438f05f7177f015",
"inchikey": "VDPOJGOZLKLNFY-YUTYNTIBSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ncnc21"
},
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ncnc21",
"reactionStepId": "sa_062601f9111eed4add94a2c9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_062601f9111eed4add94a2c9",
"reactionHash": "8902bbb4467d2b49863b0b2eab6f88bd8438b12fe27663788beb939a543fa1a7"
},
"children": [
{
"id": "19493",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_3fe9cb01a4dc6ae48261b806",
"parentId": "19492",
"isLeaf": false,
"molecule": {
"id": "sa_3fe9cb01a4dc6ae48261b806",
"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"
},
"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",
"reactionStepId": "sa_5e0fa4674e4fcd2d9f37ec9d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5e0fa4674e4fcd2d9f37ec9d",
"reactionHash": "ddca56307f38168ed4afbee2093c18f67b474248f128e80d37b7417f5b987e89"
},
"children": [
{
"id": "19494",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_390021d883dc66b08888da6e",
"parentId": "19493",
"isLeaf": true,
"molecule": {
"id": "sa_390021d883dc66b08888da6e",
"inchikey": "CBWBJFJMNBPWAL-UHFFFAOYSA-N",
"smiles": "Clc1nc[nH]c2ncc(I)c1-2"
},
"smiles": "Clc1ncnc2[nH]cc(I)c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19495",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_4b8f63d435f30889b6247742",
"parentId": "19493",
"isLeaf": true,
"molecule": {
"id": "sa_4b8f63d435f30889b6247742",
"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"
},
"smiles": "C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19496",
"routeId": "sa_94590a7ad2f60d39fe88ff71",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19492",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}