Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(NC(=O)n2ccnc2)sc1-c1csc(CC#N)n1
InChiKey
HXJGWHFQEQJLQP-UHFFFAOYSA-N
Route Signature
7663216968ee67296bdcbb618dfaa88bccd9a235a1e9e2cffaf02077783597a6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3268501aff907892fcbb8522",
"signature": "7663216968ee67296bdcbb618dfaa88bccd9a235a1e9e2cffaf02077783597a6",
"contentHash": "49cf7a8efa25e701abbefdd5a9a9f08f448f028f61b99dc2b74e9d75cc5c01de",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_16e4ba214ec134181bcbe5fb",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09555",
"moleculeId": "sa_bdcb16c6ccafaa3e2a09365a",
"smiles": "Cc1nc(NC(=O)n2ccnc2)sc1-c1csc(CC#N)n1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bdcb16c6ccafaa3e2a09365a",
"inchikey": "HXJGWHFQEQJLQP-UHFFFAOYSA-N",
"smiles": "Cc1nc(NC(=O)n2ccnc2)sc1-c1csc(CC#N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8992",
"routeId": "sa_3268501aff907892fcbb8522",
"moleculeId": "sa_bdcb16c6ccafaa3e2a09365a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bdcb16c6ccafaa3e2a09365a",
"inchikey": "HXJGWHFQEQJLQP-UHFFFAOYSA-N",
"smiles": "Cc1nc(NC(=O)n2ccnc2)sc1-c1csc(CC#N)n1"
},
"smiles": "Cc1nc(NC(=O)n2ccnc2)sc1-c1csc(CC#N)n1",
"reactionStepId": "sa_048b9ba037e0d600ec47ef0f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080188531A1;0442;597533\",\"rsmi\":\"[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][s:6][c:7]([CH2:8][C:9]#[N:10])[n:11]2)[s:12][c:13]([NH2:14])[n:22]1.c1cn([C:15](=[O:16])[n:17]2[cH:18][cH:19][n:20][cH:21]2)cn1>CCN(CC)CC.CN(C)C=O.ClCCl>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][s:6][c:7]([CH2:8][C:9]#[N:10])[n:11]2)[s:12][c:13]([NH:14][C:15](=[O:16])[n:17]2[cH:18][cH:19][n:20][cH:21]2)[n:22]1\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][s:6][c:7]([CH2:8][C:9]#[N:10])[n:11]2)[s:12][c:13]([NH2:14])[n:22]1.c1cn([C:15](=[O:16])[n:17]2[cH:18][cH:19][n:20][cH:21]2)cn1>CCN(CC)CC.CN(C)C=O.ClCCl>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][s:6][c:7]([CH2:8][C:9]#[N:10])[n:11]2)[s:12][c:13]([NH:14][C:15](=[O:16])[n:17]2[cH:18][cH:19][n:20][cH:21]2)[n:22]1\"}",
"reactionStep": {
"id": "sa_048b9ba037e0d600ec47ef0f",
"reactionHash": "63107d06d54ce45fd70df8a4bb40d265225e4e46ee9475c3cadbae4078bc2fbe"
},
"children": [
{
"id": "8993",
"routeId": "sa_3268501aff907892fcbb8522",
"moleculeId": "sa_19e147d8c1a4d70d1583708f",
"parentId": "8992",
"isLeaf": false,
"molecule": {
"id": "sa_19e147d8c1a4d70d1583708f",
"inchikey": "DDXFMQILSOWYCV-UHFFFAOYSA-N",
"smiles": "Cc1nc(N)sc1-c1csc(CC#N)n1"
},
"smiles": "Cc1nc(N)sc1-c1csc(CC#N)n1",
"reactionStepId": "sa_c6b7fe609e9b848c625464d6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080188531A1;0437;597530\",\"rsmi\":\"O=[C:4]([c:3]1[c:2]([CH3:1])[n:15][c:13]([NH2:14])[s:12]1)[CH2:5]Br.[S:6]=[C:7]([CH2:8][C:9]#[N:10])[NH2:11]>Br.CCO>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][s:6][c:7]([CH2:8][C:9]#[N:10])[n:11]2)[s:12][c:13]([NH2:14])[n:15]1\"},\"mapped_reaction_smiles\":\"O=[C:4]([c:3]1[c:2]([CH3:1])[n:15][c:13]([NH2:14])[s:12]1)[CH2:5]Br.[S:6]=[C:7]([CH2:8][C:9]#[N:10])[NH2:11]>Br.CCO>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][s:6][c:7]([CH2:8][C:9]#[N:10])[n:11]2)[s:12][c:13]([NH2:14])[n:15]1\"}",
"reactionStep": {
"id": "sa_c6b7fe609e9b848c625464d6",
"reactionHash": "e234dd880a632ab002804c9bf2e77d5de77b7fbded27495f8c361cfbdc99faa5"
},
"children": [
{
"id": "8994",
"routeId": "sa_3268501aff907892fcbb8522",
"moleculeId": "sa_cbae728c6c69945d6c48f327",
"parentId": "8993",
"isLeaf": true,
"molecule": {
"id": "sa_cbae728c6c69945d6c48f327",
"inchikey": "BHPYMZQTCPRLNR-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)S"
},
"smiles": "N#CCC(N)=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8995",
"routeId": "sa_3268501aff907892fcbb8522",
"moleculeId": "sa_606685a151215b96d95a7d5e",
"parentId": "8993",
"isLeaf": true,
"molecule": {
"id": "sa_606685a151215b96d95a7d5e",
"inchikey": "PGFMEUCSGCDKLF-UHFFFAOYSA-N",
"smiles": "Cc1nc(N)sc1C(=O)CBr"
},
"smiles": "Cc1nc(N)sc1C(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8996",
"routeId": "sa_3268501aff907892fcbb8522",
"moleculeId": "sa_0b30a91a54f3198f02aa887d",
"parentId": "8992",
"isLeaf": true,
"molecule": {
"id": "sa_0b30a91a54f3198f02aa887d",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"smiles": "O=C(n1ccnc1)n1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}